ZINC00066175 -OEChem-08230709433D 36 37 0 0 0 0 0 0 0999 V2000 -1.7248 0.9829 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 1.7528 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.0757 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 1.7784 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 3.1596 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.8424 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 3.1335 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 5.2409 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 5.9300 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 5.0992 0.1069 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 7.2732 0.2338 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 7.9531 0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 9.2463 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 9.9620 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 9.2511 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 9.9257 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 11.3061 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 12.0171 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 11.3539 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 13.4922 0.6150 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7045 14.1189 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 14.0792 0.6274 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4155 12.1486 0.4167 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 0.7898 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 1.5661 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 0.0360 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.0042 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.2467 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 3.7079 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 3.6616 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 5.7149 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 7.7691 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 9.7985 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 8.1751 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8037 9.3770 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 11.9095 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00066175 $$$$ ZINC00068397 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -13.7147 -0.0749 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2620 0.6876 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8732 2.0902 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7244 -0.0613 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7589 0.7947 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9866 -0.3533 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6100 -0.2622 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 0.9915 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 2.1455 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1571 2.0405 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5221 1.0965 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 0.1426 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 0.4082 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 1.6576 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 2.5468 0.0450 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 2.1380 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 1.2761 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 0.0766 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 1.7832 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 1.8080 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 3.1650 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 3.4718 0.0268 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.3853 0.4586 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8019 -0.1523 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2792 -1.0741 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5508 2.6334 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9605 2.0127 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5439 2.6237 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2890 -1.0605 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8116 -0.1387 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4019 0.4819 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4625 -1.3228 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0084 -1.1591 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3130 3.1185 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7656 2.9328 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 3.0940 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 1.3114 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 3.8793 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > ZINC00068397 $$$$ ZINC00069697 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 5.4576 15.3558 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 14.5286 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 14.1049 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 15.3699 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 13.3025 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 13.4398 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 12.3216 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 11.0493 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 10.9179 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 12.0444 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 9.8469 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 9.9644 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 8.6200 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 7.4900 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 7.3880 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 6.2696 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 5.1258 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 5.7565 0.0168 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 3.7375 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 3.2748 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 1.9150 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 2.2165 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6724 14.7564 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 16.2426 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 15.6576 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 13.5156 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8404 14.9917 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 13.5055 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 15.6718 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 16.2568 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 14.7806 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 14.4247 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 12.4302 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 9.9365 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 11.9442 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 8.5262 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 3.9636 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 1.5203 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > ZINC00069697 $$$$ ZINC00123693 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 -0.2196 6.2326 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 5.3293 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 3.9655 -1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 3.0385 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 3.3600 -1.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 1.6250 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.5370 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -0.5335 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.0577 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 1.1320 -0.8757 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -1.9316 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -2.9046 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -4.3384 0.0629 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -3.5088 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -2.2645 -0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -4.0349 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -5.4177 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -6.2839 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 -7.6492 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -8.1548 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0689 -7.2960 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 -5.9285 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 -4.8506 1.4398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 5.8852 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 6.1999 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 7.2564 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 5.6768 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 5.3621 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 0.5499 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -2.8270 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -3.4439 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -5.8902 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 -8.3230 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -9.2229 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -7.6941 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC00123693 $$$$ ZINC00123697 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 -0.3024 6.3355 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 5.4315 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 4.0428 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 3.1120 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 3.4506 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 1.6737 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 0.5787 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 -0.5163 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -0.0464 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 1.1608 -0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -1.9311 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -2.9285 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -4.3727 -0.4738 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -3.5145 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -2.2544 -0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -4.0349 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7929 -5.4176 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -6.2064 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 -7.5726 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -8.1545 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -7.3704 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -6.0044 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 -9.8714 0.3376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 6.0957 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 7.3779 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 6.1769 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 5.5901 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 5.6713 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 0.6029 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 -2.8609 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -3.4399 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -5.7522 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 -8.1869 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 -7.8271 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -5.3930 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > ZINC00123697 $$$$ ZINC00155757 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 10.9065 7.8094 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4580 7.3934 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0731 6.2551 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7483 5.8696 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 6.6291 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1895 7.7715 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5177 8.1516 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0092 9.5781 -1.5832 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 6.2192 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 7.1629 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 6.1201 -0.0009 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 4.5493 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 4.9356 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 3.2643 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 3.0823 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 4.0429 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 1.7100 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3488 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.3711 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 0.5849 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 -0.9203 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 8.6662 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4106 7.3477 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9723 8.8941 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3841 7.4871 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8110 5.6671 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4493 4.9806 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 8.3611 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 2.4975 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 2.0027 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -1.1356 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.8505 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -0.4373 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 9.0337 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 9.0879 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 8.9643 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00155757 $$$$ ZINC00193290 -OEChem-08230709433D 42 44 0 1 0 0 0 0 0999 V2000 3.2341 -0.8493 -5.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.5432 -5.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 0.8723 -4.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 2.2056 -4.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 2.5375 -3.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 1.5422 -2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 0.2126 -2.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -0.1245 -3.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.9071 -1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2894 2.9918 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 1.3309 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 1.6369 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 1.7614 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 1.6180 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.7357 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 1.3183 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.7907 2.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.7407 2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.4993 2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -1.5341 2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -1.3387 4.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -0.1072 4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 0.9358 4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 2.1475 4.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -3.0833 2.1598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -1.3194 -5.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 -1.3182 -6.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -0.9724 -6.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 2.9834 -4.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 3.5753 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.5630 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -1.1632 -4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 0.2510 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 1.7790 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 1.9771 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 1.7277 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.2394 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 2.6281 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -0.6552 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -2.1506 4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.0417 5.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 2.2472 5.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC00193290 $$$$ ZINC00208822 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -0.5112 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -1.7634 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -2.2263 -0.4827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -3.4307 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -4.1735 -1.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.7119 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 -2.5110 -0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -4.6842 -2.1375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -3.9138 -0.9691 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7277 -5.1743 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 -5.8117 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9623 -7.0240 -2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8289 -7.6304 -2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -6.3688 -2.2033 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 -7.7184 -2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3512 -8.9933 -2.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5699 -9.6373 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7116 -9.0149 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6380 -7.7474 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4238 -7.0964 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 -1.6008 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -0.1336 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 0.0333 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -3.3719 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -8.6030 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4613 -9.4782 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6332 -10.6270 -3.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6640 -9.5206 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5326 -7.2663 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -6.1070 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC00208822 $$$$ ZINC00211068 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 12.7010 -0.9608 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -1.3344 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8537 -2.1391 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5256 -2.4804 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5817 -2.0205 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -1.2091 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -0.8710 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 -0.7026 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1572 -2.3868 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0826 -1.6173 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -2.1140 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 -3.4565 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 -3.9875 0.5153 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -1.2313 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 0.1082 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6684 0.9222 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 2.2988 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 3.0771 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 2.5137 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 1.1570 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 0.3492 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -0.9745 0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -1.7800 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 -2.9693 0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 3.2997 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8982 -0.0363 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3262 -1.7582 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9287 -0.8175 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5858 -2.4976 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2175 -3.1048 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6331 -0.2430 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5078 0.2040 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4702 -0.4817 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2100 -1.4637 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -4.0332 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 0.5386 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 2.7419 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 4.1365 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.7279 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 3.6770 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC00211068 $$$$ ZINC00505391 -OEChem-08230709433D 39 41 0 1 0 0 0 0 0999 V2000 -8.0296 -1.9479 -2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6128 -0.6055 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8370 -0.2237 -2.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3727 1.0085 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6839 1.8609 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4618 1.4810 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9206 0.2476 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 -0.1264 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 0.8452 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1852 1.8378 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4960 0.8014 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 0.5406 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 1.4345 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.8333 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -0.4844 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 -1.1801 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 -0.6436 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 1.4840 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.7233 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 1.3322 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 2.7020 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 3.4631 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 2.8610 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 3.2986 -1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9114 1.4858 -3.1060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3604 -2.6931 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3653 -2.2349 -3.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9414 -1.8866 -2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3762 -0.8877 -3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1039 2.8223 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9264 2.1448 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3181 -0.1912 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9551 1.5426 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5631 1.0218 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 -0.3420 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 0.7436 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 4.5279 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 3.4533 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 3.3354 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00505391 $$$$ ZINC00529368 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -0.7987 -1.9953 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -0.8617 2.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -0.0471 3.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 0.8232 4.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 0.5154 3.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -0.3959 2.6504 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 1.9059 5.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -0.1411 4.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -0.8618 4.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 0.5717 3.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 0.5536 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 1.6949 3.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 1.6783 4.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 0.5181 4.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 -0.6244 4.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -0.6072 4.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 0.5009 5.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9056 -0.1273 4.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -0.8162 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4432 -1.4500 2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7823 -1.4070 2.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1842 -0.7248 3.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2489 -0.0853 4.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9598 -2.2094 1.7767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -2.9339 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -2.0452 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 -1.8266 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 2.8326 4.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 1.6085 5.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 2.0597 5.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 1.0971 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 2.5966 3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 2.5673 4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -1.5271 5.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -1.4963 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 -0.8539 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1315 -1.9826 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2299 -0.6921 4.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5630 0.4473 5.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00529368 $$$$ ZINC00592512 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 4.5716 10.3056 4.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 10.0511 5.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 9.1379 5.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 7.7671 5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 6.9255 5.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 7.4598 5.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 8.8434 5.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 9.6741 5.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 6.5640 5.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 6.8859 4.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 5.8681 4.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 4.5817 4.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 4.7807 5.2260 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 3.0975 4.9086 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 3.4459 5.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 2.1069 5.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 2.6248 3.3221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 2.2454 2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 1.8386 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 1.8332 2.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 2.2078 3.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 1.6705 0.0755 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 10.9661 4.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 9.3588 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 10.7732 3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 10.9979 6.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 9.5836 6.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 7.3550 5.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 5.8556 5.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 9.2629 5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 10.7450 5.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 7.9179 4.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8655 6.0908 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 2.6139 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00592512 $$$$ ZINC00593440 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 0.8542 5.5484 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 4.0207 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 3.5101 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 2.0054 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 1.2492 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 -0.1310 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -0.7551 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 0.0010 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 1.3813 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -2.5144 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -2.8507 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -2.9880 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -3.0050 -1.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -2.6667 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -2.9569 -3.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -2.5445 -4.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -1.8089 -3.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -1.7154 -2.0493 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -2.8800 -5.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1541 -1.8904 -6.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 -2.2081 -8.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -3.5061 -8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -4.4929 -7.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -4.1881 -6.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -5.4290 -5.0928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 5.9597 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 5.8616 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 5.9122 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 3.6094 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 3.7075 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 3.9214 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 3.8233 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 1.7368 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -0.7218 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -0.4866 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 1.9720 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -3.5291 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -1.3936 -4.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 -0.8766 -6.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -1.4419 -8.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -3.7496 -9.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -5.5043 -7.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00593440 $$$$ ZINC00598401 -OEChem-08230709433D 48 51 0 0 0 0 0 0 0999 V2000 1.1770 1.7785 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 1.7480 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 3.1381 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 3.8530 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1651 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 5.3331 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 5.9616 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 6.0404 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 5.3613 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 3.8792 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 3.2773 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 6.0405 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 7.5472 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 8.0520 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 7.6286 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 8.2267 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 9.7530 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 10.1763 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 9.5782 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 10.3421 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 10.0322 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 10.5678 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 11.4231 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 11.7373 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 11.1967 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5424 12.1013 -0.8405 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.2441 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 1.1939 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 3.7085 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 5.3923 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 7.9234 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 7.9014 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 7.6258 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 6.5412 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 7.9881 3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 7.9251 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 7.8671 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 10.1125 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 11.2637 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 9.8168 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 9.9378 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 9.8798 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 9.3680 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 10.3221 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4135 12.4052 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3914 11.4421 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC00598401 $$$$ ZINC00598401 -OEChem-08230709433D 48 51 0 1 0 0 0 0 0999 V2000 1.1770 1.7785 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 1.7480 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 3.1381 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 3.8530 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1651 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 5.3331 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 5.9616 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 6.0404 0.0454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5095 5.3613 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 3.8792 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 3.2773 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 6.0405 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 7.5472 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 8.0520 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 7.6286 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 8.2267 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 9.7530 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 10.1763 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 9.5782 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 10.3421 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 10.0322 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 10.5678 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1165 11.4231 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 11.7373 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 11.1967 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5424 12.1013 -0.8405 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.2441 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 1.1939 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 3.7085 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 5.7027 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 7.9234 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 7.9014 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 7.6258 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 6.5412 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 7.9881 3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 7.9251 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 7.8671 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 10.1125 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 11.2637 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 9.8168 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 9.9378 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 9.8798 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 9.3680 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5691 10.3221 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4135 12.4052 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3914 11.4421 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > ZINC00598401 $$$$ ZINC00606026 -OEChem-08230709433D 45 48 0 0 0 0 0 0 0999 V2000 -1.3318 2.8339 -3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3467 -4.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 3.0071 -4.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 4.1638 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 4.6563 -2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 3.9833 -2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 5.8888 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 6.3239 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 6.5847 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 6.1183 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 4.8875 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 4.4761 -3.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 6.7816 -1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 7.8385 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 7.5224 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 6.9912 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 8.0490 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 8.3651 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 8.8963 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 7.5259 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 6.1663 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 5.6864 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 6.5659 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4751 7.9258 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 8.4052 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4840 5.9094 -0.6541 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 2.3134 -3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 1.4481 -4.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 2.6242 -4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 4.3563 -2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 6.3069 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 8.2169 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 6.7688 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 8.4292 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 6.7661 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 6.0844 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 8.9559 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 9.1187 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 7.4583 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 9.8031 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 9.1215 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 5.4794 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 4.6245 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 8.6129 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 9.4670 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00606026 $$$$ ZINC00606026 -OEChem-08230709433D 45 48 0 1 0 0 0 0 0999 V2000 -1.3318 2.8339 -3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 2.3467 -4.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 3.0071 -4.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 4.1638 -3.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 4.6563 -2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 3.9833 -2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 5.8888 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 6.3239 -1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 6.5847 -1.6457 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2886 6.1183 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 4.8875 -2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 4.4761 -3.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 6.7816 -1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 7.8385 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 7.5224 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 6.9912 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 8.0490 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 8.3651 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 8.8963 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 7.5259 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 6.1663 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 5.6864 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 6.5659 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4751 7.9258 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 8.4052 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4840 5.9094 -0.6541 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 2.3134 -3.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 1.4481 -4.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 2.6242 -4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 4.3563 -2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 6.8258 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 8.2169 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 6.7688 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 8.4292 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 6.7661 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 6.0844 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 8.9559 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 9.1187 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 7.4583 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 9.8031 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 9.1215 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 5.4794 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 4.6245 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 8.6129 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 9.4670 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 31 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00606026 $$$$ ZINC00607661 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 1.4737 9.9199 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 8.8937 0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 8.0197 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 6.9987 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4293 6.1101 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 6.2379 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 7.2686 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 8.1503 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 5.2855 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 3.9139 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 3.3189 -0.0535 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 4.8587 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 5.7046 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2888 5.1309 -0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3789 3.8914 -0.1517 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6490 4.5276 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 3.1253 -1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 2.9421 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4811 3.7657 2.4776 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0830 1.8601 1.3707 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 2.4684 1.4852 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 3.1610 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 1.7851 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 1.0929 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 1.7963 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 3.1571 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 3.7958 0.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 10.5466 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 10.5302 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 9.4658 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 6.9002 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 5.3164 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 7.3732 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 8.9461 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 6.0478 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 1.2700 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 0.0290 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 1.2837 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 3.7051 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC00607661 $$$$ ZINC00613500 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 -8.5503 -0.0827 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1514 0.4689 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 1.0085 -2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 0.3608 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 0.7856 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 2.1442 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 2.5785 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 1.6514 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 0.2879 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -0.1401 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 2.1149 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 1.2104 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 2.3067 -0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 3.8436 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 3.4101 0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 5.1455 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 5.3835 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 6.6868 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 6.9094 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 5.8159 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 4.5487 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 4.3668 0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 6.0400 0.4629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8334 -0.5284 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2423 0.7234 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5870 -0.8420 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 2.8619 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 3.6357 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -0.4327 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -1.1965 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 0.1314 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 5.8903 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 7.5137 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 7.9105 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 3.6956 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 M END > ZINC00613500 $$$$ ZINC00625355 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 -2.6317 -1.9060 -5.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.6951 -4.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -2.2975 -3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -2.1066 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 -1.3075 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -0.6988 -2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -0.8993 -4.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -1.0610 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -0.4156 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 0.6507 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 1.7809 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3535 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 2.2275 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 3.3582 0.0026 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 3.3684 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 4.1271 -0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 3.8459 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 4.4071 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 4.7847 3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 4.6113 4.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 4.0549 3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 3.6725 2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 5.0914 5.9891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.8425 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 -1.1344 -6.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -1.8492 -6.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.8869 -5.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 -2.9182 -3.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -2.5778 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -0.0734 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -0.4305 -4.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 2.4330 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 3.1659 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 1.7159 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 4.5464 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 5.2191 4.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 3.9190 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 3.2377 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -2.1810 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -1.9030 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 -2.4755 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC00625355 $$$$ ZINC00628426 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 7.7180 -3.8825 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -2.4524 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5571 -1.5787 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -0.0917 -0.7263 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 -0.7355 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -1.9892 -0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 -0.0982 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -0.7735 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.9430 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -0.0920 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.7885 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.1465 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 1.1848 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 1.8810 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 1.2510 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 -1.8115 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 -2.9353 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9400 -0.6826 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4689 0.6317 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3585 1.6805 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7161 1.4317 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1889 0.1298 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -0.9270 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8295 2.7571 -0.5643 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7149 -3.9483 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 -4.5097 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 -4.2239 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 0.8351 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -1.8278 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -0.6842 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 1.6815 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 2.9198 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 1.7956 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4102 0.8267 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9958 2.6977 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2484 -0.0580 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6792 -1.9417 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00628426 $$$$ ZINC00628900 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -0.5521 -1.1070 -6.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -0.8970 -5.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -1.9192 -4.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -1.7266 -3.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -0.5122 -2.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.5115 -3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 0.3175 -4.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -0.2668 -0.9911 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -1.1922 -0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 1.1342 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -0.7190 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3861 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 2.0948 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 1.4180 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.0253 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -0.6813 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 -0.4167 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.8479 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 1.9238 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 3.2255 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6502 3.4349 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 2.3589 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0263 1.0659 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3885 2.6555 -0.0627 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -0.8202 -7.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 -0.4948 -6.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -2.1577 -6.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -2.8681 -5.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -2.5251 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 1.4618 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 1.1160 -5.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 -1.4808 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 1.9119 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 3.1747 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.7612 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -1.0080 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -0.9983 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 4.0677 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 4.4422 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 0.2275 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC00628900 $$$$ ZINC00632966 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 2.0857 -0.1489 3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 1.3386 2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 2.0487 3.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 1.9294 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 1.1129 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 1.6708 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 3.0357 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 3.8562 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 3.3076 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 5.2357 0.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 5.9327 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 5.3495 0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 7.3898 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 8.2946 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 9.5715 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 9.9871 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 8.5099 0.4981 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 11.6116 0.2032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 7.8355 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 8.5023 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 8.0666 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 6.9778 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 6.3154 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 6.7381 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -0.5781 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -0.5597 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 -0.3461 4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 0.0466 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 1.0395 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 3.4659 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 3.9435 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 5.6908 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 9.3554 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 8.5794 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 6.6432 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 5.4660 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 6.2200 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC00632966 $$$$ ZINC00633855 -OEChem-08230709433D 43 46 0 1 0 0 0 0 0999 V2000 -6.1945 2.5414 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8781 3.6775 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 4.3289 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 3.8396 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 2.6964 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 2.0509 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 4.5331 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 5.8971 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 6.5225 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 7.7255 -0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 5.8318 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 4.4975 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 3.7925 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.4116 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 1.7487 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.4414 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 3.8099 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 1.7696 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 2.5515 -0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4289 3.4164 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 1.7815 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0239 2.5588 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 2.6527 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 3.4554 -1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 2.8243 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 2.5413 -2.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 0.0334 0.5012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1320 2.0351 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5689 4.0553 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 5.2154 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 2.3155 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5677 1.1635 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 6.4780 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 1.8700 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 4.3401 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 1.6630 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 0.7997 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 3.5625 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 2.0450 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2378 3.1516 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 1.6502 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 4.4002 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2889 3.4426 -3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC00633855 $$$$ ZINC00633857 -OEChem-08230709433D 43 46 0 1 0 0 0 0 0999 V2000 6.8002 -6.9465 6.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 -7.7104 5.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -7.1801 4.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 -5.8700 3.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 -5.1068 4.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1258 -5.6471 5.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 -5.2948 2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -5.9725 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 -5.3959 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -6.0002 -0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 -4.1979 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -3.4796 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 -3.9823 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -3.2422 3.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 -2.0267 3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -1.5221 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.2468 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -0.3133 2.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 0.2009 1.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1408 -0.0610 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 1.7281 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 2.2618 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 1.7428 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 0.2162 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -0.3557 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -1.2338 1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -1.1067 5.2736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1724 -7.3663 7.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 -8.7241 5.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -7.7772 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -4.0940 4.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7513 -5.0561 6.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 -6.9380 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 -3.6294 4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -1.8512 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 2.0099 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 2.1515 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 1.9267 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 3.3514 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 2.1766 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 2.0243 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -0.1317 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -0.0650 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC00633857 $$$$ ZINC00641734 -OEChem-08230709433D 44 46 0 0 0 0 0 0 0999 V2000 -1.3762 1.5296 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 1.1354 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 1.3852 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -0.3254 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -1.1039 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -0.7668 -1.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 0.1894 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 0.3858 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -0.3573 -2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -0.1465 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -0.8824 -2.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -0.6619 -2.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 0.2863 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 1.0187 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 0.8157 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 1.5424 -0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 1.7440 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 1.3459 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 2.0065 -0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 -2.1388 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -2.6075 -2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -3.9614 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -4.8515 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -4.3874 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -3.0341 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -6.5532 -1.8722 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 1.0086 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 2.6060 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 1.2551 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 1.7330 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.7876 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.1044 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 2.4418 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -0.1951 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 1.1433 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -1.0884 -3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -1.6223 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0771 -1.2305 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 0.4481 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 1.7509 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.9137 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -4.3261 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -5.0841 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -2.6724 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 36 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00641734 $$$$ ZINC00643085 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 8.7259 8.6981 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2551 7.7659 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 7.5060 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 6.6096 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 6.3429 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 6.9749 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 7.8707 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 8.1369 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 6.6908 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 5.3851 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 5.1298 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 6.1370 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 7.3908 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 7.7582 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 9.2014 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 10.0397 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 8.9409 0.0522 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 11.4326 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 12.1624 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 11.9461 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 11.6064 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 11.1023 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 9.8124 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 3.7374 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 3.2747 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 1.9157 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 2.2169 0.0027 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4907 8.3291 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 9.6619 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 8.8143 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 6.1207 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 5.6452 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 8.3583 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 8.8337 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 4.5640 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 11.5255 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 3.9636 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 1.5214 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 37 1 0 0 0 0 22 23 2 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 M END > ZINC00643085 $$$$ ZINC00643085 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 8.7259 8.6981 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2551 7.7659 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 7.5060 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 6.6096 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 6.3429 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 6.9749 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 7.8707 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 8.1369 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 6.6908 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 5.3851 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 5.1298 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 6.1370 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 7.3908 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 7.7582 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 9.2014 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 10.0397 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 8.9409 0.0522 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 11.4326 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 12.1624 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 11.9461 0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 11.6064 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 11.1023 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 9.8124 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 3.7374 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 3.2747 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 1.9157 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3604 2.2169 0.0027 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4907 8.3291 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 9.6619 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 8.8143 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 6.1207 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 5.6452 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0829 8.3583 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 8.8337 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 4.5640 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 11.5255 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 3.9636 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 1.5214 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 37 1 0 0 0 0 22 23 2 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 M END > ZINC00643085 $$$$ ZINC00645596 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 0.2053 7.7857 7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 5.3225 6.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 6.7979 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 7.9193 6.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 7.6238 8.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 8.6773 7.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 6.4405 7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 5.4561 6.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 4.4593 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 5.1606 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6556 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9847 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00645596 $$$$ ZINC00645597 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 0.2050 7.7857 7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 5.3225 6.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 6.7980 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 6.8081 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 7.0125 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 7.2064 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 7.4669 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.9747 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 5.9794 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 5.1742 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.7445 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5847 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.9707 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1583 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.5748 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8274 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 5.7740 0.5821 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 7.9192 6.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 7.6238 8.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 8.6774 7.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 6.4407 7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 5.4560 6.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 4.4594 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 5.1606 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 6.6559 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 7.0204 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 7.3574 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 6.9845 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 5.6673 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 6.8174 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.7575 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.3331 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.0592 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9504 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.5440 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00645597 $$$$ ZINC00651285 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 6.4446 -11.9299 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 -10.5202 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -10.0840 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -10.9924 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -10.5609 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -9.2202 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 -8.2861 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -8.7209 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 -7.8314 -0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -6.5130 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -5.7470 -0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -5.9832 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -6.8567 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -4.5262 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -3.6566 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -2.0955 -0.1859 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -2.7523 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -4.0483 -0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -2.0787 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.7022 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 0.0893 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.4492 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 2.0243 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.2394 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.1225 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 1.9658 2.1787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 -12.4333 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -12.2900 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 -12.1418 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -12.0472 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -11.2810 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -8.8890 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 -6.5002 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -3.8573 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -2.5626 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.3588 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 2.0651 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 3.0882 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -0.7349 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00651285 $$$$ ZINC00659344 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -3.6742 5.9570 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 5.2978 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 3.9518 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 3.2853 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 1.9126 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 1.1955 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 1.8560 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 3.2454 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 3.8962 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 3.2505 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 3.8766 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.7995 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.1078 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.0930 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 1.7876 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 0.4628 0.3914 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -0.8694 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.2243 0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -2.2221 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -2.6867 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2122 -1.8981 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -2.3574 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8474 -3.6065 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 -4.3967 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 -3.9403 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6238 -4.2348 -0.5621 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 7.0248 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 5.8002 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 5.5489 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 3.8375 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 1.4037 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 0.1268 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 0.0386 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 2.8450 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -2.8464 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 -0.9249 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 -1.7429 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1546 -5.3711 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8418 -4.5574 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00659344 $$$$ ZINC00660514 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 6.0881 5.8595 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 5.2074 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 5.7574 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 6.9692 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 7.6243 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 7.0721 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 7.7484 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4346 8.2849 -1.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 7.4999 -2.0341 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 5.0570 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 5.5361 -1.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 3.8870 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 3.1748 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 1.7860 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 1.0833 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 1.7649 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 3.1545 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 3.8572 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 4.0072 0.0831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 1.0525 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 0.2618 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 -0.3861 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 -1.2837 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 -0.4458 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 0.2038 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 5.4332 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 4.2698 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 8.5616 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 3.5382 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 1.2556 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 0.0034 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 4.9371 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -0.5148 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 0.9127 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 0.3904 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -0.9854 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 -1.7133 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -2.0833 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 0.3298 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -1.0879 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.8127 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -0.5726 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 32 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC00660514 $$$$ ZINC00663225 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -0.3303 4.0312 8.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 2.7572 9.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 1.7097 8.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 0.7625 9.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 1.3454 10.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 2.4272 10.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -0.5628 8.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 -0.8238 8.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -2.0589 8.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -3.0392 8.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -2.7886 7.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -1.5558 8.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 -1.2428 8.0434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 0.4030 9.5941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.5672 6.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 1.1478 6.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 1.9014 5.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.6835 4.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 1.8449 4.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 1.6301 2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 1.2548 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 1.0920 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 1.3113 3.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 0.7234 1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 0.5203 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 4.7765 8.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 4.4058 9.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 3.8329 7.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 -2.2606 8.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 -4.0047 7.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -3.5583 7.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 2.2931 6.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 2.1388 4.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 1.7561 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 1.0882 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 1.1895 4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -0.2685 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 1.4443 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 0.2302 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00663225 $$$$ ZINC00663754 -OEChem-08230709433D 41 45 0 0 0 0 0 0 0999 V2000 1.7300 -2.2059 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -3.1740 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -3.2987 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -2.4501 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -1.4751 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -1.3450 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -0.3003 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -0.6561 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 0.3240 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 1.6052 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 1.9921 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 1.0779 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 1.6606 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 3.0446 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 3.5803 -0.0064 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 3.7299 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 2.9988 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 1.6015 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 0.9467 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 1.5638 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 5.0843 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 0.0067 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -1.4389 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -2.3504 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -2.1254 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -4.5238 0.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -2.1124 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -3.8385 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -2.5519 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.8139 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 3.4969 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 5.4575 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 0.1531 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 0.6766 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -1.5541 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9825 -1.7012 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 -3.3922 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1162 -2.1049 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -2.5179 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 -2.6506 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 26 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 32 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00663754 $$$$ ZINC00663754 -OEChem-08230709433D 41 45 0 0 0 0 0 0 0999 V2000 1.7300 -2.2059 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 -3.1740 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -3.2987 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -2.4501 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -1.4751 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -1.3450 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -0.3003 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -0.6561 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 0.3240 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 1.6052 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 1.9921 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 1.0779 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 1.6606 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 3.0446 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 3.5803 -0.0064 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 3.7299 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 2.9988 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 1.6015 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 0.9467 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 1.5638 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 5.0843 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 0.0067 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -1.4389 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 -2.3504 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -2.1254 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -4.5238 0.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -2.1124 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -3.8385 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -2.5519 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.8139 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 3.4969 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 5.4575 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 0.1531 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 0.6766 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -1.5541 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9825 -1.7012 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3017 -3.3922 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1162 -2.1049 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -2.5179 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 -2.6506 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 26 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 22 1 0 0 0 0 16 17 2 0 0 0 0 17 32 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00663754 $$$$ ZINC00667833 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -1.4326 8.5725 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 7.2786 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 6.0394 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 5.1698 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 5.9695 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 7.1137 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 3.7069 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 3.1906 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.8265 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.9733 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 1.4794 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 2.8411 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 3.4738 1.8644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 4.2598 -2.5166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 5.6674 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 5.4435 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 5.5752 -1.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 5.3220 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 4.5741 -2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4073 4.3205 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 4.8219 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 5.5735 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4619 5.8236 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6225 4.5760 -1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 8.7175 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 9.4007 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 8.5350 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 1.4255 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.0923 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 0.8083 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 5.6842 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 4.1875 -3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 3.7350 -3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 5.9636 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 6.4088 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1019 5.2417 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > ZINC00667833 $$$$ ZINC00669748 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -7.3151 -1.2898 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 -0.0103 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 0.1093 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 1.5083 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 2.0601 0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 1.2316 0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 2.1612 0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 1.4499 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 0.2390 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 2.1425 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 3.5279 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 4.1427 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 3.4506 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 2.1170 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3950 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0041 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.6613 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.0429 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 1.4036 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 5.6235 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 6.3822 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 7.7599 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 8.3890 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 7.6400 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 6.2618 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 10.1228 -0.0156 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4517 -1.6795 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2889 -1.0927 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 -2.0226 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 -0.6767 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 3.1276 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 4.1273 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.5600 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -1.7411 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.5002 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 1.9338 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 5.8924 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 8.3486 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 8.1355 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 5.6785 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC00669748 $$$$ ZINC00672767 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -3.0512 9.0789 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 9.0174 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 7.9203 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 8.2841 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 9.5323 0.5697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 9.9644 -0.4915 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 10.2758 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 10.1568 2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 10.8873 3.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 11.7448 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 11.8689 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 11.1370 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 12.7494 3.2057 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 7.3099 2.1675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 6.6469 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 5.4600 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 4.1021 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 3.8214 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 3.1389 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 1.7483 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.7795 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 3.1643 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 3.8544 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 5.3069 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 6.2085 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 9.4782 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 9.7260 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 8.0769 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 9.4907 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 10.7926 4.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 12.5389 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 11.2348 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 6.6354 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 1.1927 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 1.2467 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 3.7086 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC00672767 $$$$ ZINC00682605 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 6.3249 9.3623 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 8.4005 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 8.8837 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 8.0076 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 6.6335 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 6.1525 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 7.0381 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 4.6683 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 5.6869 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 6.1525 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 4.6164 -0.9535 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 3.5229 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 4.3821 -0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 2.1373 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 1.4352 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 2.0154 -1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -0.0397 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -0.7084 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -2.0855 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -2.8033 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -2.1465 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.7700 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -4.2804 -1.3904 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6277 -4.9150 -1.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -4.8614 -1.2328 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8523 9.5664 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 10.2928 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 8.9234 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 9.9485 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 8.3857 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 6.6665 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 4.2620 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 4.4832 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 4.1863 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 7.1674 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 1.6747 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 -0.1490 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -2.6043 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -2.7126 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 -0.2585 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00682605 $$$$ ZINC00682607 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -8.4231 -8.3553 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1860 -6.8929 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2453 -6.0789 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0334 -4.7402 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7504 -4.2063 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 -5.0311 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9101 -6.3697 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -4.4627 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5169 -2.7672 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5719 -1.9279 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7145 -0.3801 1.0163 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -1.0054 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -2.2820 0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 -0.3273 0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 0.9948 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 1.5937 1.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 1.7163 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 1.0317 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 1.7113 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 3.0682 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 3.7548 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 3.0870 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 3.9487 1.7163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 0.9866 0.8329 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1187 -0.2083 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 1.5862 0.8848 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.3094 -8.9225 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4320 -8.4928 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6993 -8.7085 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2395 -6.4928 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8604 -4.1065 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -7.0098 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -4.4270 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 -5.0946 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 -3.4554 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6305 -2.1410 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 -0.8051 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 -0.0279 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 3.5941 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 4.8143 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00682607 $$$$ ZINC00683738 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 -0.3570 -0.2843 -8.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 0.2446 -7.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -0.9568 -5.8137 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -0.1164 -4.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -0.6822 -3.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 -0.0484 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 1.2176 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 1.7235 -3.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 1.0707 -4.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.9497 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 2.5250 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 3.2172 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 3.3420 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 2.7676 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 2.0642 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 1.4535 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0157 -0.3127 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -0.5869 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -0.4980 1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 0.1931 2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -0.2572 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -1.4039 3.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -2.0962 2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -1.6443 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -3.5318 2.9880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.8485 5.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -1.2303 -8.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -0.4387 -8.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 0.4392 -9.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 1.1906 -6.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 0.3990 -7.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 2.4310 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 3.6635 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 3.8917 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 2.8679 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 1.9881 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 1.0860 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 0.2834 4.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -2.1848 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -2.4663 5.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC00683738 $$$$ ZINC00684250 -OEChem-08230709433D 40 43 0 1 0 0 0 0 0999 V2000 10.3262 5.1733 -4.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4852 4.3000 -3.5606 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2817 3.3487 -4.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2386 4.0506 -2.3354 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 5.0691 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5235 5.7237 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5701 6.7506 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4286 7.1276 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2304 6.4785 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1701 5.4417 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9129 4.7112 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5008 4.4877 -2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 3.8179 -2.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 3.3892 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 3.6148 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 4.2556 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 2.5010 -1.7303 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 2.1830 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4115 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3793 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -0.6789 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 0.0292 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -0.8928 0.0121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2508 4.9575 -3.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2565 4.6582 -4.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7702 5.3642 -5.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5508 6.1195 -4.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6677 3.1937 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4175 5.4334 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5029 7.2613 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4752 7.9343 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3431 6.7763 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 3.1307 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 1.6017 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.1662 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9066 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.7588 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -0.4974 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00684250 $$$$ ZINC00688094 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 2.5640 -5.2457 -2.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -5.5762 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -4.6900 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -5.5676 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -6.7767 0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 -6.7877 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -5.1650 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -4.0275 2.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -3.6575 4.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -4.4126 5.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -5.5423 4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -5.9197 3.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -7.3339 2.8446 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.2291 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -2.5093 -0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -2.6889 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -1.3325 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.5734 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 0.8041 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 1.4297 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 0.6694 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -0.7080 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 2.8270 0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 3.5269 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 2.9444 -2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 5.0331 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 -5.0492 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -6.0867 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -4.3619 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -3.4370 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -2.7763 4.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -4.1185 6.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -6.1280 5.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -1.0601 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 1.3950 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 1.1554 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -1.2994 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 3.2911 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 5.3719 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 5.4284 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 5.3883 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00688094 $$$$ ZINC00688783 -OEChem-08230709433D 42 45 0 1 0 0 0 0 0999 V2000 -3.3432 6.8698 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 5.8964 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 4.1962 0.1891 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.3142 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 1.9843 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 1.3266 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 2.0635 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 3.3864 -0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 3.9874 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.3483 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 1.6877 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 1.0153 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 0.0060 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 -0.3464 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 0.3133 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -0.0265 1.6777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -0.6605 1.1976 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3490 -0.6072 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -0.0270 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -2.1081 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -2.8259 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -4.1534 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -4.7642 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 -4.0455 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -2.7192 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 -4.6980 -1.6303 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0725 -4.0651 -2.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -5.8679 -1.8791 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5446 -6.4317 -0.0273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 6.6917 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 6.7173 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 7.8937 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 6.0745 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 6.0489 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 2.4742 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 1.2790 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -0.5094 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 -1.1350 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 0.1555 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -2.3490 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -4.7142 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.1592 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC00688783 $$$$ ZINC00694603 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 7.5435 7.3311 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 6.9972 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 7.8302 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 7.3109 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 6.0043 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 5.4020 -0.0097 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 5.2880 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 3.9405 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 3.3522 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.1784 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 3.8508 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 3.1334 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 1.7494 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.7814 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 0.9347 -0.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 3.8451 0.0465 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5727 5.0628 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 3.2130 0.0531 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1767 9.3015 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 9.8678 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 11.2371 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 12.0481 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 11.4921 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 10.1236 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9066 7.4062 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 6.5465 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6963 8.2822 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 5.7574 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 4.9305 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.1931 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 9.2358 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 11.6767 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6603 13.1196 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 12.1300 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 9.6905 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00694603 $$$$ ZINC00707453 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 -4.2617 -4.6464 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -3.7608 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -3.0011 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -4.6337 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -2.7770 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -3.2363 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -2.3410 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -0.9692 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -0.5125 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -1.4184 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.2178 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 0.7318 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 2.0014 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7862 0.0119 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 3.1648 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 3.0926 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 2.0086 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 4.3298 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 5.5770 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 6.7283 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 6.6523 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 5.4231 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 4.2589 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 3.0574 -0.0454 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -4.0246 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0873 -5.3580 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 -5.1877 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7528 -2.3701 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 -3.7126 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -2.3792 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -5.1750 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -5.3453 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 -4.0028 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -4.2981 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -2.7008 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 0.5477 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -1.0663 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 4.0296 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 5.6393 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 7.6927 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 7.5584 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8865 5.3714 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00707453 $$$$ ZINC00707740 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -4.8285 9.5776 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 8.0706 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 7.4629 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 7.3982 0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 6.0134 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 5.2939 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 3.8822 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 3.1410 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 1.7471 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.7836 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 3.1622 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 3.8587 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 5.2103 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 5.9474 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 7.1617 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 3.2824 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 4.0020 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 5.3296 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1061 3.2964 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2962 4.0237 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5061 3.3620 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5417 1.9772 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3646 1.2494 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 1.9014 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 0.9879 0.0431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.0688 1.1515 0.1083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 9.9422 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 9.9444 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 9.9360 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 7.8843 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 1.1946 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 1.2506 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 3.7029 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2702 5.1034 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4278 3.9246 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 0.1699 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00707740 $$$$ ZINC00709443 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 8.6507 2.2887 7.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0559 2.7437 8.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 2.9022 8.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 2.6017 7.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 2.1373 6.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 1.9896 6.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 2.7675 7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 3.1655 8.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 2.4425 6.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 2.7469 6.4919 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 2.2983 4.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 1.8833 3.9588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 1.5330 2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.6009 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 1.2597 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 1.4287 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 2.0129 3.0610 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 2.0509 3.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 2.3819 4.8142 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 1.1813 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 -0.2046 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -0.0526 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 1.0720 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 0.7392 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 1.1052 1.7709 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7230 2.1667 7.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 2.9757 9.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 3.2570 9.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 1.8989 5.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3504 1.6350 5.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 1.4809 5.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 3.0723 5.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 1.9431 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 1.2224 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 -0.6127 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -0.8710 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 0.1816 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.9871 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 1.9983 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 1.2033 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 -0.3418 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.2052 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.4940 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 1.4164 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00709443 $$$$ ZINC00709725 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 4.7129 1.2326 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 2.0129 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 1.3478 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.0324 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -0.7208 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -0.0408 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.3525 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 2.0428 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 2.0731 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 1.3534 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -0.0978 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -0.7478 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -0.7182 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 2.0312 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 1.3095 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 2.6086 0.5058 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 3.9686 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 3.3489 0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 5.3173 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6439 5.7540 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6015 4.9503 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9108 5.3818 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2668 6.6184 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3137 7.4236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 6.9948 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9122 7.1604 -0.3025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 0.4920 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 1.8844 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 0.7261 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -0.5683 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -1.7914 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 3.1133 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 3.1434 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0765 0.2475 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 5.9582 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3233 3.9872 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6566 4.7554 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5943 8.3881 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2608 7.6235 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00709725 $$$$ ZINC00711897 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 12.1024 -3.5219 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5912 -3.2840 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3302 -1.8791 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 -1.4935 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 -2.4450 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6901 -2.0807 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3151 -0.7172 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3709 0.2223 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6928 -0.1473 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4995 1.7707 -0.0590 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 1.0971 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -0.1958 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 1.7689 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 1.0751 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -0.1403 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 1.7917 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.1881 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 3.8512 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1352 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 1.7505 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 0.9931 0.0192 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4706 -0.2248 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 1.5877 0.0274 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7536 3.9774 0.0488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.5319 -3.0653 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5506 -3.0764 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3015 -4.5936 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1617 -3.7406 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1430 -3.7296 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2691 -3.4936 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 -2.8440 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4677 0.6050 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 2.7387 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 3.7472 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 4.9309 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00711897 $$$$ ZINC00717054 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -2.4141 10.1009 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 8.5942 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 7.9687 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 7.9419 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 6.5573 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 5.8586 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 4.4462 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 3.7264 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 2.3330 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3731 1.6815 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5528 2.4089 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5265 3.7873 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3118 4.4640 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 5.8156 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 6.5338 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2133 7.7492 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 3.8264 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 4.5268 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 5.8541 0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 3.7990 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 4.5063 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 3.8245 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 2.4399 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.7317 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 2.4049 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 1.5883 -0.0144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 10.4831 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 10.4502 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 10.4592 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 8.4423 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 1.7653 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4057 0.6020 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5008 1.8915 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4524 4.3433 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 5.5862 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 4.3718 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 1.8526 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 38 1 0 0 0 0 M END > ZINC00717054 $$$$ ZINC00717970 -OEChem-08230709433D 44 47 0 1 0 0 0 0 0999 V2000 -3.7050 -0.9709 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -0.3684 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 1.0575 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 1.7522 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.7831 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 3.1655 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 3.8469 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 3.1433 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 3.8114 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 5.7378 0.0328 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 1.0455 -0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3023 -0.0284 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 1.4185 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 2.8311 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 3.5498 2.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 3.3007 -0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 2.5315 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 1.4217 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 0.6412 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -0.5171 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -1.2503 -3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -0.8705 -4.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 0.2443 -4.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 1.0268 -3.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 2.1849 -3.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 2.9140 -2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 -0.6368 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 -2.0586 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -0.6465 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -0.6928 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 -0.7025 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 3.7144 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 4.0094 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 1.3417 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 0.7381 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 4.1856 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -0.8237 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -2.1398 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -1.4698 -5.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 0.5260 -5.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 2.4950 -4.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 3.8033 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC00717970 $$$$ ZINC00722188 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -3.1913 7.5310 -2.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 7.5190 -2.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 6.7785 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 6.0450 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 6.0639 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 6.8024 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3863 5.2947 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 4.1534 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 3.3929 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 2.3362 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 2.4866 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 3.5983 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 1.6421 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 1.8298 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.0910 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -0.0612 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.7969 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 2.5438 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3986 1.5781 -3.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 2.2696 -4.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 2.8913 -3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 3.3793 -2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 3.3997 -1.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 2.7865 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 3.0066 -1.8015 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 3.7266 2.3577 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 8.1109 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 8.0896 -3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 6.7698 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 5.4985 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 6.8140 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 5.5785 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 1.5500 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 0.8433 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 0.6114 -2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 1.4608 -3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 3.0450 -4.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 1.5387 -5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 3.7298 -4.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 2.1389 -3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 4.4362 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6903 3.2209 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC00722188 $$$$ ZINC00727846 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 4.0304 -13.0217 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -12.3268 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -12.3869 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -13.0333 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -10.8874 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -10.5848 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -9.2691 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -8.2424 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -8.5545 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -9.8743 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 -6.8303 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -6.3169 -0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -5.0717 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -4.2004 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -5.3254 -0.0621 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -2.8123 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -2.1599 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 -2.7869 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -0.6828 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3747 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3853 1.4187 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 0.0402 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 3.8220 0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -12.5184 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -14.0628 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 -12.9789 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 -11.8919 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -13.4281 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -11.8837 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 -12.9905 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -14.0744 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 -12.5383 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -11.3803 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -9.0342 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -7.7646 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 -10.1172 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -2.3120 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5578 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9008 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 1.9789 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 -0.4793 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00727846 $$$$ ZINC00728442 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -1.4315 8.5666 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 7.2735 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 6.0352 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 5.1662 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 5.9651 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 7.1084 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 3.7044 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 3.1932 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 1.8302 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 0.9729 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 1.4739 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 2.8345 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 3.4608 1.8519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 4.2675 -2.5265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 5.6639 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 5.4368 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 5.5756 -1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 5.3238 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 4.5742 -2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3933 4.3188 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 4.8230 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8039 5.5805 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 5.8273 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7297 4.5562 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5035 4.9947 -1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1918 3.8259 -2.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6253 3.6031 -2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 8.7069 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 9.3964 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 8.5318 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 1.4331 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 -0.0919 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 0.7996 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 5.6874 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 4.1891 -3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 3.7333 -3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4900 5.9712 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 6.4120 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9499 3.0774 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1396 4.5619 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8626 3.0026 -3.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC00728442 $$$$ ZINC00758137 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 2.6538 -5.6230 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -4.3209 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -3.0583 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.1918 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -3.0155 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -4.1699 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -0.7094 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 0.0085 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 1.3877 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 2.0590 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.3531 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -0.0281 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -0.9135 -1.9150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 -2.6641 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 -2.5925 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -2.3825 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.1219 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -2.6285 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -2.3750 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4219 -1.6063 -1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5203 -1.0938 -2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -1.3486 -2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -0.8446 -3.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -0.0607 -4.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1134 -3.0159 0.2487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -6.4543 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -5.6759 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -5.6807 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -0.5138 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 1.9445 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 3.1386 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 1.8824 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 -2.3602 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 -3.2243 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4771 -1.4065 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8717 -0.4943 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 0.2789 -5.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 0.8027 -4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -0.6656 -5.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00758137 $$$$ ZINC00773762 -OEChem-08230709433D 44 46 0 1 0 0 0 0 0999 V2000 -2.1940 1.5030 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 2.0326 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 3.5624 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 2.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 2.1644 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 1.8620 2.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4106 2.6722 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 1.9159 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 2.8171 1.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 3.9393 1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 3.9965 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 5.2038 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 6.5162 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 7.5606 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 6.7852 1.5727 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 5.1294 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 0.4476 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 -0.4139 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -1.7789 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -2.2942 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 -1.4415 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 -0.0751 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -3.6317 0.5256 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 1.8545 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 1.8641 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.4131 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 1.6811 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 3.9140 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 3.9397 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 3.9235 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 2.2739 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 6.6569 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0079 8.6113 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 4.2505 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -0.0132 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -2.4471 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -1.8474 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5447 0.5887 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00773762 $$$$ ZINC00779109 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 1.5709 3.8212 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 4.3815 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 3.6855 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 4.7316 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 5.8351 -0.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 5.6528 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 4.5664 -2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 3.8562 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 3.7057 -4.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 4.2580 -5.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 4.9638 -4.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 5.1163 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 5.9960 -1.9574 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.2500 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 1.8369 -0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0799 1.3939 -0.3413 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.0166 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 -0.7878 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.1449 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -2.7070 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.9050 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -0.5459 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -2.6091 0.3562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -4.0445 -0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -4.8093 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 3.8738 2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 4.4024 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 2.7823 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 3.4248 -3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 3.1552 -5.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 4.1376 -6.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 5.3930 -4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 1.7320 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -0.3513 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -2.7696 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 0.0784 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -5.8578 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -4.7117 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -4.4419 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00779109 $$$$ ZINC00786474 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 5.8542 -2.9604 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -3.2735 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -2.3964 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -1.2085 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 -0.8928 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 -1.7701 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8271 -1.4288 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -0.1275 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1476 0.2191 2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1146 0.3944 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1855 -0.9069 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7941 -1.2534 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -2.7957 -1.0261 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 -4.1983 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -2.1569 -2.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 -2.0744 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -2.4297 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -1.4445 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -1.7986 3.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -3.1334 4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -4.1170 3.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -3.7688 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -3.6142 5.8282 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -3.6459 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -4.2036 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 -0.5252 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 0.0373 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1798 -2.2338 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4035 0.6776 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -0.2524 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5003 -0.5860 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0971 1.1461 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1058 0.6413 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 1.1995 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5382 -1.7119 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8744 -0.7820 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8446 -2.1805 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 -0.4484 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -1.4052 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -0.4025 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 -1.0329 4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -5.1580 3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -4.5370 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > ZINC00786474 $$$$ ZINC00794873 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 3.5441 1.1098 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 0.8548 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -0.3672 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.0064 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3010 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 1.7734 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -0.9269 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 -1.9643 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -2.8181 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 -2.6468 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2598 -1.6197 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -0.7617 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 0.5228 2.1135 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -1.7063 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -2.1766 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -2.4109 0.9747 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -3.6700 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -4.4993 1.8716 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -5.7085 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 -6.6890 2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -7.8745 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -8.1558 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 -7.2195 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -6.0294 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -4.5835 -0.5505 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 1.2151 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 2.0257 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 0.2731 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -2.0992 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -3.6222 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -3.3178 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 -1.4903 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -2.0357 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -6.5016 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -8.6065 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 -9.0965 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -7.4235 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00794873 $$$$ ZINC00795385 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 6.8581 12.3394 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 12.2206 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 13.3456 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 12.3295 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 10.8883 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 9.6674 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 8.6428 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 8.7315 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 10.5121 0.0077 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 7.7301 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 6.4353 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 6.1433 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 5.3775 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.0282 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.1726 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.7541 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.7370 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 3.1167 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 3.8191 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 5.5437 0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 3.3639 -0.0193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 12.2618 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 13.3031 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5968 11.5379 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 13.2609 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 14.3092 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 13.2680 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6215 11.5280 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3922 13.2931 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 12.2448 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 7.9629 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.2073 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.1753 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 3.6426 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 M END > ZINC00795385 $$$$ ZINC00801146 -OEChem-08230709433D 42 45 0 1 0 0 0 0 0999 V2000 -0.1665 0.7715 8.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.0769 6.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 1.8714 6.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 2.2975 7.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 2.2246 4.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 3.0479 4.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 3.3741 3.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 2.8869 2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 2.0749 2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 1.7369 4.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 3.2476 0.8324 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9994 3.8923 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 1.9732 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2087 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 1.8603 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 3.2546 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 3.9745 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 5.3668 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 6.0522 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 5.3534 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 3.9370 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 3.2395 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 3.9309 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 5.3241 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 6.0332 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 7.9428 0.1245 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 0.2638 8.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 1.6966 8.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 0.1249 8.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 3.4288 5.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 4.0108 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 1.7017 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 1.0996 4.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 1.3522 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 2.2374 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 1.3562 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 5.9126 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 2.1598 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 3.3919 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5925 5.8488 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 7.1127 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC00801146 $$$$ ZINC00801147 -OEChem-08230709433D 42 45 0 1 0 0 0 0 0999 V2000 -3.6500 4.7227 -6.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 4.3143 -4.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 2.9906 -4.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 2.1992 -5.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 2.5016 -3.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 1.1302 -3.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 0.6804 -2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 1.5847 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 2.9449 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 3.4086 -2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 1.5786 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 3.0603 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 3.7486 1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 3.6274 1.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 2.8533 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 1.6074 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 0.8264 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 1.2697 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 2.5361 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 3.3395 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 4.6040 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 5.0414 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 4.2520 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 3.0209 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 0.1826 -1.3036 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 4.3450 -6.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 4.3186 -6.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 5.8109 -6.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 0.4233 -3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.3800 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 3.6453 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 4.4706 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 1.3725 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 1.0595 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 4.5826 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -0.1476 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 5.2265 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 6.0147 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6316 4.6226 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 2.4195 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC00801147 $$$$ ZINC00811293 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -12.2121 -4.8417 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0873 -4.8017 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9507 -5.8213 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9215 -5.7919 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0235 -4.7444 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1553 -3.7129 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1931 -3.7516 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1968 -2.5880 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4321 -1.2385 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3966 -0.4288 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 -0.8932 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4100 -2.6115 0.0087 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -0.1875 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 1.1602 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 1.7574 0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.9116 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 1.2289 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 1.9364 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 3.3205 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 4.0043 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.3087 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 4.1681 0.0504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2138 0.0087 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.8371 0.0021 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.9027 -4.7142 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8813 -5.3655 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5033 -3.8241 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0653 -5.3645 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6509 -6.6436 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8206 -6.5908 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2979 -2.9589 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4400 -0.8508 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -0.6640 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 0.1490 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 3.8690 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 5.0842 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -5.2212 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2199 -5.2201 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6474 -3.6795 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00811293 $$$$ ZINC00811550 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 1.9649 14.7252 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 14.0466 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 14.1481 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 14.7396 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 12.5956 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 12.2566 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 10.9303 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 9.9293 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 10.2783 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 11.6084 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 8.5062 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 8.2053 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 7.5422 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 6.2052 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 5.6590 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 4.4088 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 3.5649 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 4.7271 0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 2.0869 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3752 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -0.6838 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.0132 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 1.3954 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 2.0759 -0.0186 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 14.2315 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 15.7747 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 14.6529 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 13.6646 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 15.1976 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 13.6544 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 14.6673 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 15.7891 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 14.2561 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 13.0320 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 10.6670 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 9.5086 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 11.8799 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 7.7823 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.9034 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 -0.5551 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 -1.7637 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -0.5234 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00811550 $$$$ ZINC00815119 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 1.3083 -4.7187 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -4.1301 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -2.7712 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -2.0233 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -0.6432 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 -0.0026 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -0.7491 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -2.1324 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -2.8656 1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -2.1433 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3958 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 2.1229 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 1.5685 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 3.5996 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 4.5010 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 5.7289 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 5.5093 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 4.3320 0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 7.0372 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 7.2307 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 8.4520 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 9.4897 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 9.3067 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 8.0868 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 7.8582 -1.5978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 11.0258 0.5267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -4.4156 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -4.3848 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -5.8046 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 -2.5196 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -0.0621 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -0.2515 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -1.5007 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 -1.5321 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -2.8462 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 1.8415 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 4.2712 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 6.4242 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 8.6012 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 10.1195 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC00815119 $$$$ ZINC00815156 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -5.4932 -1.7325 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 -3.0726 1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 -3.5060 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -2.6594 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -3.1003 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 -4.3969 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -5.2407 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 -4.7971 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 -5.8574 0.4702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -4.8337 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -6.1744 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 -2.2453 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -0.9094 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -0.4465 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0044 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.4146 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 1.7587 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 0.6055 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -0.3558 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 3.1270 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 3.4743 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 4.7527 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 5.6908 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 5.3545 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 4.0764 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 3.6531 -2.0392 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -1.6196 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -1.0402 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4596 -1.5153 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -1.6561 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 -6.2458 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -6.8654 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -6.2861 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -6.3943 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -2.6146 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 2.0695 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 2.7436 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 5.0221 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 6.6904 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 6.0914 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00815156 $$$$ ZINC00815157 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 1.0522 1.5899 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 1.0699 1.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -0.1476 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -0.8263 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 -2.0643 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -2.6292 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -1.9578 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -0.7175 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 -0.0383 0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 -0.7267 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 -1.9418 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8634 -0.0014 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1574 -0.5757 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 0.5062 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2050 1.5948 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 1.2982 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4659 0.4838 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2444 1.2420 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6195 1.2166 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2283 0.4417 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4638 -0.3123 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0857 -0.2918 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1269 -1.2326 -2.4821 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -4.1840 -1.4005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 0.9069 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 1.6954 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 2.5641 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -0.3882 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -2.5921 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -2.4005 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 0.9277 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4215 -1.6226 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7712 1.8470 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2226 1.8033 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3053 0.4255 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9451 -0.9149 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC00815157 $$$$ ZINC00816378 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -2.8048 1.1151 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 0.7182 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 0.9664 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 0.3518 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -0.1397 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 0.0581 0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 0.3023 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 1.4664 -3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 1.4126 -4.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 0.2093 -5.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -0.9470 -4.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -0.9082 -3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -2.3625 -2.2423 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 2.6422 -2.4224 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 1.6663 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 2.8788 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 0.9634 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.6308 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 2.7976 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 3.4877 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 3.0302 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 1.8198 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.0952 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -0.0192 1.3403 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -0.0862 1.8420 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5746 1.2058 1.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 2.1022 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 0.3894 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 1.1408 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 2.3120 -4.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 0.1725 -6.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -1.8833 -4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 -0.0062 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 3.1968 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 4.4099 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 3.5873 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00816378 $$$$ ZINC00819844 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 1.1173 5.6254 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 4.0957 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 3.5931 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3753 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.6823 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.0413 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.4204 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -2.1600 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -2.7875 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -2.8119 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -4.2000 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -5.0716 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -6.3168 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -6.8297 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 -5.3243 -0.0698 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -8.2414 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -9.2688 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 -10.5841 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -10.8869 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -9.8746 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -8.5533 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -7.2834 -0.1074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 5.9835 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 6.0080 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 5.9746 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 3.7131 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 3.7465 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 3.9757 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 3.9423 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9013 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -0.4774 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 1.9814 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.3112 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -9.0344 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 -11.3796 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -11.9186 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 -10.1177 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC00819844 $$$$ ZINC00820934 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -2.5477 3.8645 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 3.1325 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 1.9002 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 1.2261 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 1.7871 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 3.0250 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 3.6924 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 5.2365 1.5382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 1.1070 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 1.8132 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 1.0882 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 1.7411 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 3.0804 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 3.8124 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 3.1293 -0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 5.0679 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 5.1158 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8650 4.0499 -0.4613 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.2927 -0.2587 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 -0.9913 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -0.3977 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4107 -1.0921 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4633 -2.3737 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3204 -2.9674 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -2.2804 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -2.8602 -1.2846 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 3.5772 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 4.9391 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 3.6068 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 1.4643 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 0.2638 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 3.4636 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 0.1390 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 -0.7781 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1781 0.6046 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3057 -0.6318 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3995 -2.9121 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 -3.9683 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00820934 $$$$ ZINC00822249 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 10.6789 9.9658 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5154 10.9592 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2784 10.2439 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 10.9780 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 12.1930 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 10.3138 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 10.8619 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 10.0396 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 8.7263 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 8.5701 -0.0096 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 7.7301 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 6.4353 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 6.1433 -0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 5.3777 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.0282 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.1726 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.7541 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.7370 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 3.1167 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 3.8191 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 5.5437 0.0265 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 3.3639 -0.0171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 12.3547 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6225 10.5114 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6302 9.3355 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6129 9.3427 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5641 11.5895 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5814 11.5823 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 7.9629 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.2073 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.1753 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 3.6426 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 12.7191 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 12.5905 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 12.8342 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC00822249 $$$$ ZINC00822585 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.0857 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4094 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0274 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6792 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -2.4410 -0.0234 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.8339 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.8666 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9216 -1.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 -2.6201 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 -2.1358 -3.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -1.8331 -4.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 -1.3178 -5.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -1.2441 -6.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -1.6629 -5.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 -2.0296 -4.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 -2.5216 -2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -2.8137 -1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -2.7694 -2.1896 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -0.7575 -7.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -0.7919 -8.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -0.0817 -7.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -0.9297 -6.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.8215 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9053 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.9614 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5006 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -3.4120 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -1.9894 -4.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -3.1961 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 0.2633 -7.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -1.4087 -7.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -0.2868 -9.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 -1.8276 -8.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 0.8933 -7.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1649 0.0487 -8.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -1.8270 -7.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.3493 -6.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC00822585 $$$$ ZINC00834974 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 4.7354 6.2905 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 6.4397 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 7.6528 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 7.3670 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 6.0106 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 5.4641 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 5.3215 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 5.9151 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 3.8450 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.1595 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.7805 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 1.0758 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 1.7482 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 3.1275 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 0.9859 0.0877 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4696 -0.2319 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 1.5764 0.1168 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0745 8.3627 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 9.2591 0.4633 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 9.7877 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 8.9544 -2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 9.3740 -3.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 10.6184 -3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 11.4481 -2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 11.0367 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 11.1398 -5.4590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 6.3391 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 7.0949 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 5.3297 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 3.7082 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.2492 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.0042 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 3.6511 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 8.5238 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 9.3068 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 7.9777 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 7.9814 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 8.7288 -4.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 12.4186 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 11.6849 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC00834974 $$$$ ZINC00837136 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -4.5750 0.5187 5.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4137 1.2816 3.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 2.5074 3.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 3.2072 2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 2.6816 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 1.4536 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 0.7558 2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 3.5736 -0.0669 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 4.4364 -0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 2.6170 -1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 4.5466 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 3.9783 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 4.0613 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 4.7116 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 4.7749 3.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 4.2026 3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 3.5649 2.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 3.4798 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 2.8271 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 2.7612 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 3.3378 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 3.2424 -2.3578 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 1.9560 -2.1216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 2.2649 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 -0.1343 5.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -0.0818 5.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 1.2206 5.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 2.9182 4.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 4.1647 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 1.0410 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 -0.2017 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 5.5109 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 5.1591 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 5.2757 4.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 4.2662 4.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 3.1259 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 2.8631 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC00837136 $$$$ ZINC00837711 -OEChem-08230709433D 44 46 0 0 0 0 0 0 0999 V2000 -1.1322 -1.5213 9.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -1.0044 7.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 0.2244 7.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 0.8165 6.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 0.3021 5.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 2.0754 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 2.8414 5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 4.0134 5.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 4.3298 6.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 3.0280 7.5479 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 4.8986 4.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 6.2429 4.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 7.0615 3.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1535 6.5516 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 5.2171 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 4.3899 2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 7.3581 0.9006 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 2.4316 3.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 1.3083 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 0.9319 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 1.6654 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 2.7772 2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 3.1674 3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 1.1773 -0.0976 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -0.2205 -0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 1.6818 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 2.0549 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -0.7850 9.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 -1.6885 9.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -2.4585 9.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.7407 7.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -0.8372 7.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 5.1893 6.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 6.6424 5.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 8.1024 3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 4.8238 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 3.3498 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 0.7349 3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 0.0625 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 3.3433 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 4.0377 3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 1.7584 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 3.1297 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 1.8039 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC00837711 $$$$ ZINC00846624 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 2.5417 -0.4274 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 1.0772 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 1.8263 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 3.2327 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 3.8923 0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 3.8631 0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 3.1781 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 1.7715 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.0576 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 1.7297 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 3.1218 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 3.8446 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 3.7756 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 2.9730 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 3.8654 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6828 5.0656 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 3.3269 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0963 4.1805 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7826 4.2739 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8474 5.1455 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2375 5.9172 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5575 5.8219 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4876 4.9547 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0480 6.7920 -2.1222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.5806 7.0065 0.5863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -0.7549 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -0.7676 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.8478 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 1.3460 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.0217 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.1787 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 4.9236 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 2.3747 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 2.3137 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4816 3.6686 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3789 5.2211 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9573 4.8800 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC00846624 $$$$ ZINC00848448 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 0.0796 4.3085 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 3.7577 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 2.2632 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.4369 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 0.0536 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -0.4942 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 0.3597 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 1.7307 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 2.5631 1.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -1.8307 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -2.7019 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 -2.3105 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -0.8680 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -0.4576 -1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 -3.3102 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -4.3141 -1.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 -5.0326 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 -6.1755 -2.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -6.6804 -2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -6.0715 -1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 -4.9436 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -4.4154 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 -3.3327 -0.5937 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 -2.3844 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -4.1756 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -4.7476 -1.0867 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -4.3573 0.9207 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 -4.7902 0.8422 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 5.3894 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 3.8531 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 4.0753 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 4.2130 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 3.9908 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2133 1.8528 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -0.0441 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 2.7962 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -6.6576 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 -7.5627 -3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 -6.4833 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 -4.4736 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -1.5864 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 -2.9025 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.9588 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC00848448 $$$$ ZINC00849811 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 -0.4965 5.3777 2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 3.8716 2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 3.2176 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.7141 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.1514 2.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 1.7418 3.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 3.1167 3.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 3.7379 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.9921 6.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.6338 6.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 1.0088 4.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 3.5939 7.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 4.0141 7.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 3.7560 6.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 4.7883 8.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 5.0817 9.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 5.8094 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 6.2401 10.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 5.9476 9.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 5.2253 8.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 6.4115 10.2056 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6157 6.1553 9.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0364 7.0496 11.2041 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7945 7.1509 12.3479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 1.2087 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 1.2719 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 5.7077 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 5.7669 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 5.7480 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 3.7734 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 0.3897 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 4.7942 4.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 1.0616 6.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -0.0481 4.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 4.7429 9.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 6.0404 11.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 4.9977 8.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 0.1206 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.5199 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 1.6255 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 0.1836 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 1.6313 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 1.6858 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00849811 $$$$ ZINC00854707 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -1.4601 8.7767 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 7.4709 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 6.2137 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 5.3396 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 6.1553 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 7.3107 0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 3.8590 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 3.0968 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.7177 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.0926 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 1.8425 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 3.2224 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 4.1621 -2.2693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 3.8797 2.0782 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 5.8304 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 5.7304 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 5.5903 -1.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 5.3318 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 5.8313 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8044 5.5785 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2799 4.8169 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4092 4.3081 -2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 4.5601 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 4.0186 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 4.1556 -3.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 3.3714 -4.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 2.8646 -5.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 9.6021 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 8.8795 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 8.7931 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 1.1265 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 0.0141 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.3484 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6341 5.5976 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 6.4219 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4949 5.9730 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3384 4.6210 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 3.7149 -3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 3.6929 -6.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 2.1538 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 2.3667 -6.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC00854707 $$$$ ZINC00854717 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -1.4326 8.5725 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 7.2786 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 6.0394 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 5.1698 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 5.9695 0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 7.1137 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 3.7069 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 3.1906 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.8265 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.9733 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 1.4794 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 2.8411 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 3.4738 1.8644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 4.2598 -2.5166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 5.6674 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 5.4435 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 5.5752 -1.3792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 5.3220 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 4.5741 -2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4073 4.3205 -2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 4.8219 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 5.5735 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4619 5.8236 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6225 4.5760 -1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0423 3.7950 -2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 8.7175 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 9.4007 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 8.5350 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 1.4255 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.0923 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 0.8083 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 5.6842 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 4.1875 -3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 3.7350 -3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 5.9636 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 6.4088 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1252 3.6741 -2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7556 4.2999 -3.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5662 2.8154 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00854717 $$$$ ZINC00854719 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -1.4434 8.8291 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 7.5184 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 6.2629 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 5.3823 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 6.1932 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 7.3513 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 3.9005 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 3.1790 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 1.7986 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 1.1318 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.8412 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 3.2221 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 4.1110 2.2611 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 4.0141 -2.0622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 5.8861 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 5.8551 0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1978 5.5756 -1.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 5.3225 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 5.8226 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8130 5.5759 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2825 4.8224 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4011 4.3159 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0432 4.5631 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 4.0652 -3.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 3.2956 -4.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 9.6513 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 8.8651 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 8.9190 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 1.2388 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.0525 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 1.3146 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 5.5275 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 6.4079 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5053 5.9689 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3406 4.6287 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 3.7272 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 2.9596 -5.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 2.4301 -4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 3.9100 -5.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00854719 $$$$ ZINC00854731 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -4.0063 -1.6411 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 -1.5237 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 -1.1712 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 -1.2293 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 -1.5787 1.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 -1.7428 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -0.9492 2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -1.9250 3.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -1.6600 5.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -0.4260 5.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 0.5480 4.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 0.2933 3.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 1.5167 2.0103 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 -3.4720 3.4383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 -0.8266 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.3072 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -1.7675 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -1.4222 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -0.4135 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 -0.0746 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -0.7384 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -1.7439 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -2.0885 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -3.0706 2.0778 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 1.0010 -1.2987 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7466 1.5865 -2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 1.3007 -1.2992 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6789 -2.6578 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 -1.4087 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 -0.9417 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -2.4165 5.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -0.2220 6.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 1.5096 4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -2.6838 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 0.1029 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -0.4712 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -2.2607 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC00854731 $$$$ ZINC00854732 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -1.4451 8.8284 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 7.5180 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 6.2623 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 5.3821 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 6.1937 0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 7.3515 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 3.9002 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 3.1809 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 1.8004 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 1.1313 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 1.8385 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 3.2194 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 4.1055 2.2636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 4.0189 -2.0677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 5.8850 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 5.8523 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 5.5760 -1.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 5.3229 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4627 5.8227 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8163 5.5721 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2921 4.8236 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4163 4.3218 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 4.5734 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1964 4.0856 -3.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 3.3258 -4.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7593 6.1065 0.3344 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.3419 6.7663 1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9526 5.8865 0.2291 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7087 9.1735 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 9.5685 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 8.6910 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 1.2423 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 0.0519 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 1.3101 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 5.5289 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 6.4079 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3508 4.6303 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 3.7374 -3.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 3.9449 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 2.9973 -5.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 2.4557 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC00854732 $$$$ ZINC00854733 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -4.5429 6.4986 -3.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 5.7554 -2.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6202 5.5000 -2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2871 4.8228 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6020 4.3945 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 4.6420 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 5.3221 -1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 5.5749 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 5.8171 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 5.7271 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 6.1906 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 7.4435 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 7.2740 0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 6.1163 0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 5.3086 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 3.8285 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 3.1953 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 1.8158 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 1.0628 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 1.6846 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 3.0632 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 3.8418 2.0867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 4.1387 -2.2786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 8.7541 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3200 3.6703 0.4604 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7173 3.2932 1.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 3.4516 0.3543 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1631 5.7871 -4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2304 7.1902 -4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 7.0561 -3.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1581 5.8328 -3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3453 4.6276 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 4.3076 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 5.5759 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 1.3243 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.0154 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 1.0911 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 9.0118 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 9.5356 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 8.6628 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC00854733 $$$$ ZINC00855640 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 -2.2547 -1.1357 -3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 0.2525 -4.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 1.1392 -3.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 0.6827 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 1.5847 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 2.9436 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 3.4063 -2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 2.5062 -3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 2.9590 -4.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 5.1132 -2.8010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.6147 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 3.0929 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 3.8102 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 3.6248 1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 2.8171 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 1.5717 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 0.7598 1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 1.1706 2.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 2.4335 3.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 3.2692 2.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 4.5304 3.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 4.9345 4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 4.1139 5.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.8849 4.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -1.7320 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.3539 -3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -1.3801 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 -0.3782 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 3.6452 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 3.1032 -5.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.0985 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 1.4342 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 4.5779 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -0.2128 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0555 0.5259 3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 5.1767 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 5.9053 5.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 4.4585 6.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.2596 5.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00855640 $$$$ ZINC00855641 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 4.4921 -1.0650 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 0.3285 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 1.1989 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 0.7216 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 1.6071 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 2.9700 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 3.4533 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 2.5699 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 3.0429 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 5.1651 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 1.5920 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 3.0676 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 3.7764 -2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 3.6064 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 2.8086 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 1.5718 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 0.7677 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 1.1780 3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.4331 3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 3.2617 2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 4.5168 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 4.9209 3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 4.1059 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 2.8834 4.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -1.3101 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 -1.3010 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 -1.6468 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -0.3425 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 3.6586 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 3.1755 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 1.4132 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 1.0601 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 4.5577 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -0.1986 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 0.5387 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 5.1589 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 5.8871 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 4.4497 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 2.2622 5.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00855641 $$$$ ZINC00856276 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -9.5920 8.4075 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 6.9950 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8678 6.0282 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4034 4.7329 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1450 4.4015 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 5.3739 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8289 6.6685 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6719 3.0918 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3078 2.8461 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 3.6964 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 3.3004 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.0094 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 1.2918 0.0827 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.3534 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 2.1059 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.3995 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 2.1146 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 1.4343 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.0458 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -0.6707 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0062 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.7103 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.1100 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -0.7871 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 2.3945 -0.0061 Br 0 0 0 0 0 0 0 0 0 0 0 0 -10.1284 8.5179 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7513 9.1008 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2654 8.6253 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 6.2866 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0175 3.9784 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 5.1186 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2178 7.4259 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2981 2.3546 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 3.1852 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 3.1945 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -0.4780 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -1.7504 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC00856276 $$$$ ZINC00856339 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 4.7131 1.2333 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 2.0136 -0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 1.3483 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -0.0318 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -0.7203 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -0.0405 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 1.3529 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 2.0433 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 2.0733 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 1.3535 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 -0.0977 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -0.7478 0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -0.7180 0.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 2.0312 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 1.3095 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 2.6086 0.5083 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 3.9686 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 3.3489 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 5.3172 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6447 5.7541 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6024 4.9503 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9118 5.3817 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2679 6.6190 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3136 7.4244 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 6.9948 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5484 7.0410 -0.2733 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 0.4927 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 1.8851 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 0.7268 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -0.5676 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -1.7908 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 3.1138 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 3.1437 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 0.2475 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 5.9581 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 3.9871 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6577 4.7552 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5937 8.3889 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 7.6231 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00856339 $$$$ ZINC00856342 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -3.6736 5.9574 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 5.2981 0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 3.9521 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 3.2857 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.9131 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 1.1959 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 1.8562 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 3.2456 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 3.8963 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 3.2504 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 3.8765 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 1.7995 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 1.1079 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 1.0930 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 1.7875 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 0.4628 0.3885 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -0.8694 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -0.2243 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2220 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 -2.6869 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 -1.8980 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -2.3567 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8486 -3.6067 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -4.3973 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -3.9404 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1175 -4.0555 -0.5230 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 5.5495 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 7.0252 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 5.8006 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 3.8380 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 1.4043 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.1272 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.0387 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 2.8448 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -2.8463 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9472 -0.9249 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 -1.7417 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -5.3718 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -4.5572 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00856342 $$$$ ZINC00856343 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -2.6476 3.9031 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 3.3565 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.9408 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 1.2954 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.0194 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.3851 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -0.0045 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.6691 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -2.0255 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -2.7456 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -3.9521 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 -2.0782 -0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -0.7393 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -0.0767 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -2.7553 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -4.1111 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -4.4240 -0.5128 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -2.7343 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 -2.0991 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 -2.2252 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6409 -3.0942 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4934 -4.3355 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5720 -5.1940 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8025 -4.8134 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9532 -3.5742 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8759 -2.7148 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8576 -5.6525 0.2754 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 3.6764 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 3.4394 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 4.9829 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 3.5831 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 3.8202 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 3.0893 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 1.9523 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -0.1139 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.6308 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -4.8025 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 -1.2663 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5349 -4.6310 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4567 -6.1610 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9137 -3.2797 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9938 -1.7485 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC00856343 $$$$ ZINC00856345 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 6.4381 -11.9331 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -10.5233 -0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -10.0865 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 -10.9943 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -10.5622 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -9.2214 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3622 -8.2878 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6933 -8.7232 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -7.8342 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -6.5157 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4407 -5.7502 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -5.9853 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.8582 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -4.5281 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -3.6591 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -2.0976 -0.1862 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -2.7534 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -4.0496 -0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -2.0792 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -0.7027 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.0892 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 1.4492 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 2.0246 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 1.2391 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.1239 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.8042 1.9665 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -12.4364 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -12.2927 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5045 -12.1455 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -12.0492 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -11.2820 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -8.8897 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -6.5012 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0164 -3.8603 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -2.5627 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.3587 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 2.0650 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 3.0885 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -0.7367 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00856345 $$$$ ZINC00856346 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -4.5795 -0.0148 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 -0.7762 1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.0808 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 1.3104 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 2.0293 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.3698 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -0.0347 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -0.7561 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -0.7331 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.0162 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 1.4774 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 2.1544 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 2.0774 0.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -0.6391 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 0.1125 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -1.1706 -0.1352 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -2.5658 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -1.9659 0.2809 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -3.9196 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -4.3555 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6562 -3.6288 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9623 -4.0619 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2474 -5.2183 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 -5.9457 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 -5.5210 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 -6.2342 -1.4642 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7811 0.6449 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -0.6901 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 0.5815 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 1.8307 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 3.1082 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -1.8353 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -1.8115 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 1.1855 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -4.5650 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4352 -2.7254 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7622 -3.4966 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2697 -5.5544 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4530 -6.8485 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00856346 $$$$ ZINC00856349 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -3.5951 5.8601 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 5.2235 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 3.8650 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 3.1637 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 1.7779 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 1.0813 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 1.7760 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 3.1792 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 3.8625 0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 3.2373 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 3.8925 0.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.7743 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.0499 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 1.0908 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 1.8175 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 0.5082 -0.1030 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -0.8625 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.2375 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2219 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -2.6869 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -1.9828 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5890 -2.4447 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 -3.6073 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -4.3123 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 -3.8587 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -4.5500 -1.4339 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 5.5254 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 6.9410 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 5.5996 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 3.6997 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 1.2426 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 0.0023 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 -0.0289 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 2.8876 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -2.8511 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -1.0746 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 -1.8970 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8641 -3.9659 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 -5.2199 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00856349 $$$$ ZINC00857527 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -2.4569 -6.4135 -4.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -5.8014 -6.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -4.6972 -6.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -4.2042 -5.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 -4.8274 -3.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -5.9272 -3.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -6.7032 -2.2317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -3.0285 -5.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -2.8654 -6.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 -1.6237 -6.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -1.0663 -5.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -1.9404 -4.6151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 0.1833 -4.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 0.5646 -3.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 1.9318 -2.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 2.5865 -2.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 2.4016 -2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 1.4654 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 1.2253 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 1.6903 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 2.7038 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 2.0680 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 0.2059 -1.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.3636 -2.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -1.5482 -2.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 -3.9263 -7.8226 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 -7.2746 -4.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -6.1860 -6.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -4.4497 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -3.5682 -7.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -1.1796 -6.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 0.8503 -5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 0.1650 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 1.8074 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 0.8471 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 2.1766 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 3.6784 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 2.7851 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 2.8299 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 1.2873 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC00857527 $$$$ ZINC00861812 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 1.0631 7.8289 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 6.3220 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 5.6497 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 4.2705 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 3.5530 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 4.2376 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 5.6170 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 2.0752 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 1.4818 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3855 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -0.8433 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -2.0940 -0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -2.6456 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -1.1748 0.0161 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -4.0996 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -4.5920 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -5.2313 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -5.6781 3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -5.4960 4.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -4.8615 3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -4.4093 2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 -3.6124 1.3475 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -6.0642 5.6463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0485 8.1980 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 8.1771 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 8.2013 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 6.2060 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 3.7469 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 3.6886 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 6.1479 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 1.8590 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -4.2132 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -4.6813 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -5.3776 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -6.1736 3.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -4.7194 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC00861812 $$$$ ZINC00868243 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -3.6736 5.9572 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 5.2979 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 3.9520 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 3.2858 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.9131 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 1.1960 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 1.8563 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 3.2455 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 3.8962 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 3.2504 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 3.8765 0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 1.7995 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 1.1079 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 1.0929 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 1.7874 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 0.4627 0.3890 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -0.8694 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -0.2243 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -2.2221 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -2.6867 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2116 -1.8980 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 -2.3574 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8472 -3.6069 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8882 -4.3970 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 -3.9404 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4775 -4.1842 -0.5580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 7.0249 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 5.8007 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 5.5488 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 3.8382 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 1.4043 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 0.1273 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 0.0387 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 2.8447 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 -2.8463 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 -0.9246 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2595 -1.7429 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 -5.3715 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -4.5572 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC00868243 $$$$ ZINC00869183 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 3.0282 2.3688 -3.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 2.7347 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 1.5310 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 1.0659 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.0208 0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -0.6766 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.3151 -0.4087 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -1.8980 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -2.5274 2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -3.6987 2.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -4.3610 3.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -5.4870 4.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -5.9872 4.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -5.3474 3.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -4.1999 2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 -3.5780 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -2.4684 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -1.9325 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -7.1093 4.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 1.7807 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 1.0651 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.7351 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 3.1150 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 3.8305 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 3.1702 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 3.9516 0.0078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 3.2115 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 1.5029 -3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 2.1315 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 3.5436 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 3.0570 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -2.1343 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -3.9790 3.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -5.9944 5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -5.7414 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -7.9288 4.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -0.0117 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 1.1818 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 4.9072 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 3.7293 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC00869183 $$$$ ZINC00873035 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -2.8330 -2.2881 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 -2.5537 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.7488 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 -2.6783 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -2.4047 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -2.2172 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -2.8865 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -4.1228 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -4.3020 2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 -3.3208 3.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.1525 2.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -1.8498 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 -0.4934 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 0.3368 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -0.6336 2.9614 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 1.7697 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 2.0640 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5245 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -5.5422 3.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -5.7363 4.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -4.8291 4.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -7.0808 5.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -7.0242 6.4904 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 -5.2188 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -6.0884 1.1756 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -2.1357 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -2.6080 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -2.9561 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -2.3445 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -2.0095 -3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 2.4178 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 1.9419 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 1.5731 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.1403 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 1.8844 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 1.8748 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -0.3836 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -0.3585 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -6.2678 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -7.3286 5.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -7.8397 4.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 25 26 3 0 0 0 0 M END > ZINC00873035 $$$$ ZINC00877672 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 -2.8844 3.4913 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 2.8303 2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 1.9134 1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 1.3576 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.9069 2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 1.2306 3.8815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.0360 4.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -0.1993 3.3872 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -0.8101 5.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -0.4381 5.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 0.6382 5.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -1.3386 6.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -2.6478 6.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 -3.4817 7.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -3.0264 8.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -1.7319 8.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -0.8859 8.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 0.4986 8.4549 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2548 0.9313 9.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 1.2052 7.7035 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6038 3.2476 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 3.5732 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 4.8235 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 5.7507 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 5.4294 3.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 4.1835 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 6.9716 1.2777 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 4.1445 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 4.0780 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 2.7222 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 3.5994 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 2.2436 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 1.0935 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 2.4822 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 -1.6688 5.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -3.0056 5.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -4.4935 7.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -3.6846 9.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -1.3830 9.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 2.8494 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 5.0783 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 6.1551 3.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 3.9338 4.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00877672 $$$$ ZINC00877718 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 3.7702 2.8018 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 1.5491 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 1.0546 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 -0.0838 0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -0.7477 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 0.2994 -0.4760 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -1.9425 1.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -2.4597 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 -1.8801 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -3.7316 1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9291 -4.8741 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -6.0593 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 -6.1147 3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 -4.9850 3.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 -3.7945 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 -2.5866 2.9191 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5703 -2.6685 3.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 -1.5108 2.4557 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2726 1.7829 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 1.0760 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 1.7583 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 3.1426 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 3.8495 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 3.1766 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 3.9951 -0.2479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 3.6287 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 2.6461 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 3.0365 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 -2.4050 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 -4.8309 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -6.9448 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 -7.0441 3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 -5.0350 3.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.0039 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 1.2114 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 4.9293 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 3.7289 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00877718 $$$$ ZINC00892713 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.5441 1.1097 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 0.8548 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -0.3672 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.0064 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3010 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 1.7734 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -0.9269 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -1.9642 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -2.8180 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -2.6467 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 -1.6197 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -0.7617 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 0.5228 2.1131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -1.7063 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -2.1763 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -2.4113 0.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 -3.6710 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -4.3386 -0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -5.5726 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -6.3924 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -7.6292 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -8.1219 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 -7.3428 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -6.1031 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -4.7972 2.2226 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -9.3524 0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 -10.0929 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 1.2147 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 2.0258 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 0.2731 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -2.0991 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 -3.6221 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -3.3178 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 -1.4903 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -2.0364 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -6.0397 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -8.2349 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 -7.7087 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 -9.5316 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 -11.0535 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -10.2583 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC00892713 $$$$ ZINC00898153 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 1.5247 3.5491 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 3.4493 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 2.2997 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 2.8061 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 4.1067 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 4.4613 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 2.0123 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4548 2.2566 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6113 1.5102 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7090 0.5292 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6494 0.2855 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4858 1.0217 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 0.7144 -2.3090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 3.4920 1.8110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 0.9082 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 0.2913 -0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 0.3173 1.4747 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 0.4029 2.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -0.2915 3.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -0.8720 3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 -0.4917 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -0.9406 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -1.7602 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 -2.1391 3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -1.7025 3.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 1.1876 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 3.5865 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 4.4543 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 2.6784 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4423 1.6959 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6168 -0.0489 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -0.4817 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 -0.6495 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -2.1091 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -2.7814 3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -2.0016 4.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 2.2263 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 1.1417 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 0.7622 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC00898153 $$$$ ZINC00917315 -OEChem-08230709433D 34 36 0 0 0 0 0 0 0999 V2000 -7.3047 4.2861 -3.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 4.6154 -2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1076 4.5917 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 5.0512 -0.2287 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 5.2237 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 4.9392 -2.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 5.5765 -1.3771 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 5.8377 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 5.7645 0.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 6.2117 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 7.4663 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 7.2967 0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 6.1377 0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.3287 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 3.8467 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 3.1818 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 1.8008 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.0776 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 1.7308 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 3.1114 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 3.9296 2.1710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 4.0878 -2.2169 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 8.7785 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7467 5.1976 -4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6411 3.8452 -4.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0950 3.5775 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1275 4.3590 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 5.6350 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 1.2848 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -0.0020 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 1.1604 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 9.0673 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 9.5457 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 8.6717 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > ZINC00917315 $$$$ ZINC00937358 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 3.1133 7.5243 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 6.3909 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 6.3445 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 5.3073 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 4.3150 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 4.3537 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 5.4016 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 3.2874 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 3.6113 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 1.9829 -0.5611 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 1.0479 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 2.0124 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -0.3277 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -1.1516 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 -0.6904 -0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -2.6159 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -3.1490 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 -4.5165 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -5.3596 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -4.8380 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -3.4722 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -6.8261 -0.1440 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5938 -7.5707 -0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -7.2882 0.0403 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9347 3.1889 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 8.3403 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 7.8770 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 7.1753 -2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 7.1213 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 5.2763 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 5.4388 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 4.5821 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.6957 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -2.4921 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 -4.9302 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -5.5015 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -3.0663 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 2.3361 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 3.5184 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 2.8977 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00937358 $$$$ ZINC00937359 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 1.4914 -2.1375 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -0.6585 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3204 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 2.0211 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 0.7256 -0.0163 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 3.3985 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 3.9209 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 3.1861 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 5.3872 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 6.2340 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 7.6017 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 8.1347 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 7.3011 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 5.9316 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 9.6032 0.0213 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3596 10.0753 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 10.3395 0.0340 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.7699 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -1.9702 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -2.6820 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -2.2012 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 -1.0072 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.2895 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 -0.4105 1.5939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -2.4880 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -2.3263 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -2.6678 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 3.9849 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 5.8193 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 8.2579 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 7.7235 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 5.2820 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5155 -2.3445 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -3.6140 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -2.7593 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 0.6422 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00937359 $$$$ ZINC00937381 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 7.9723 5.6142 1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 5.4292 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 6.5318 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 6.3695 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 5.1048 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 3.9908 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 4.1604 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 2.6295 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 1.6357 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.2735 -0.3894 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 1.1606 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 2.3666 0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.7041 0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 -0.5794 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -1.3373 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -1.0652 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 -0.9079 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.3629 2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -1.9751 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 -2.1339 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 -1.6781 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8431 -1.5592 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3545 -2.4894 -2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -1.3325 -1.8855 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5432 -2.5459 1.8572 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 4.9292 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 5.5932 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 6.5730 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1468 4.8102 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3144 7.5230 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 7.2337 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6660 3.3004 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 1.6654 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 1.3098 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -0.4306 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 -1.2416 3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 -2.6115 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 4.9132 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 5.7574 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 3.9901 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00937381 $$$$ ZINC00939003 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.3294 -1.0110 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -0.0712 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.5623 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 0.3028 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 1.6699 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 2.1860 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 1.3040 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 1.8699 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 1.1602 -1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 3.3338 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 4.0675 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 3.5137 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 5.5658 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 5.8953 -2.2935 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 6.1375 -0.0901 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 6.0553 -0.7143 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 3.9947 -2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 4.6397 -3.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 5.0982 -4.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 4.7604 -3.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 4.0814 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 5.0696 -3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6743 4.6781 -2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0138 4.9798 -2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4461 5.6805 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 6.0763 -4.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2003 5.7731 -4.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -0.1990 2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.2259 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 -0.5477 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 -1.9390 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -1.6265 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 2.3325 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 4.7404 -4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 3.6834 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3366 4.1350 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7236 4.6720 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4934 5.9188 -3.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 6.6235 -5.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4933 6.0825 -5.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.4149 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > ZINC00939003 $$$$ ZINC00939708 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 1.3812 4.0637 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 3.5755 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 2.0687 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 1.3907 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -0.0042 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -0.7156 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.0111 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 1.3736 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 2.0597 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -2.0633 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -2.7959 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -2.2384 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -0.7685 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -0.2125 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -3.0883 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 -4.3962 -0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 -5.0464 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -6.4377 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 -6.9371 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1908 -6.1112 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 -4.7453 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -4.2310 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -2.6027 -0.1039 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -4.2979 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 -4.7954 -1.2352 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -4.6582 0.0754 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -4.8345 1.0405 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 3.6936 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 5.1536 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 3.6917 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 3.9475 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 3.9456 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 1.9327 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.5415 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 2.2715 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -7.1115 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 -8.0035 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 -6.5311 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8689 -4.0885 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > ZINC00939708 $$$$ ZINC00943428 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 8.2432 7.3615 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5219 7.8464 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1774 7.6089 -2.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5564 6.8806 -3.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 6.3887 -3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6211 6.6258 -2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 6.1427 -2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 6.4252 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 5.8145 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 5.2004 -2.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 5.9530 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 5.2788 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 5.9835 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 5.3207 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 3.9241 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 3.2073 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 3.8966 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 1.8602 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 1.1799 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -0.0351 0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.8335 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.1866 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 3.6652 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 2.4694 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.2710 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9249 8.2800 -3.2264 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 7.5510 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0084 8.4151 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0699 6.6963 -4.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 5.8197 -4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 7.5044 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 6.0033 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 7.0612 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 5.8722 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 3.3574 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 4.5246 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 3.9212 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 2.5338 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 2.4069 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 0.4961 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8694 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC00943428 $$$$ ZINC00943430 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 8.2432 7.3616 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 7.8477 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1770 7.6102 -2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5562 6.8810 -3.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 6.3887 -3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 6.6258 -2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 6.1427 -2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 6.4252 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 5.8145 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 5.2004 -2.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 5.9530 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 5.2788 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 5.9835 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 5.3207 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 3.9241 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 3.2073 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 3.8966 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 1.8602 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 1.1799 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -0.0351 0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.8335 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.1866 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 3.6652 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 2.4694 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.2710 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7808 8.2273 -3.2056 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7301 7.5507 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0074 8.4171 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0697 6.6963 -4.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 5.8193 -4.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 7.5044 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 6.0033 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 7.0612 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 5.8722 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 3.3574 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 4.5246 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 3.9212 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 2.5338 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 2.4069 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 0.4961 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8694 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC00943430 $$$$ ZINC00943434 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 9.5215 7.8478 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2431 7.3615 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6210 6.6258 -2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 6.3887 -3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 6.8817 -3.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1771 7.6109 -2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3830 6.5863 -5.4554 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 6.1427 -2.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 6.4252 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 5.8145 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 5.2004 -2.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 5.9530 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 5.2788 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 5.9835 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 5.3207 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 3.9241 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 3.2073 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 3.8966 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 1.8602 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 1.1799 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -0.0351 0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 1.8335 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 3.1866 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 3.6652 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 2.4694 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.2710 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0073 8.4172 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7300 7.5506 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 5.8193 -4.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1746 7.9958 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 7.5044 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 6.0033 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 7.0612 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 5.8722 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 3.3574 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 4.5246 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 3.9212 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 2.5338 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 2.4069 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 0.4961 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8694 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00943434 $$$$ ZINC00944101 -OEChem-08230709433D 43 46 0 1 0 0 0 0 0999 V2000 -2.9391 -1.3638 8.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -1.5719 7.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1860 -2.5746 6.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -1.4045 7.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -1.8509 5.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -1.1635 4.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 -0.5830 4.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 -0.0351 3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 0.6689 3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 1.0493 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 0.7352 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 0.0342 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 -0.3557 2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -1.0297 3.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 1.7560 1.5095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 1.3146 0.1049 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 2.1387 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 1.2626 -0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -0.3347 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -1.3567 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -2.6516 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -2.9236 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -1.9017 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -0.6057 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 0.6792 2.2317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -3.9354 -1.2536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -0.5344 6.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -2.0996 9.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -1.4831 8.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -0.3605 9.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -0.3573 7.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 -2.0147 8.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5579 -1.5709 5.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 -2.9315 5.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 0.9155 3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 1.0399 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 -0.2074 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 2.5044 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -1.1445 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -3.9346 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.1140 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -0.7691 6.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 0.4601 6.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC00944101 $$$$ ZINC00944106 -OEChem-08230709433D 46 50 0 0 0 0 0 0 0999 V2000 -0.7892 2.4634 -7.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 2.6839 -7.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 2.4760 -5.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 2.0333 -5.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 1.8086 -5.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 2.0331 -6.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 1.3616 -4.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 1.1480 -3.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 1.3668 -2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 1.8087 -3.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 1.9303 -2.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 1.5927 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 1.2367 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 0.7954 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 1.2040 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 0.7523 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 1.5950 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 1.1385 -5.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -0.1034 -4.5957 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -0.1560 -5.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 0.0625 -3.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 -1.5977 -4.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -2.0814 -3.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -3.2508 -4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 -3.9435 -5.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -3.4608 -6.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.2885 -6.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -5.0893 -5.6390 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 2.6354 -8.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 3.0245 -7.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 2.6514 -5.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 1.8660 -7.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 0.8064 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -0.2874 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 1.2760 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.7312 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 2.2875 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 0.8809 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -0.2985 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 2.6170 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 1.1645 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 1.7111 -5.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.5431 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -3.6263 -3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -4.0002 -7.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.9116 -6.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC00944106 $$$$ ZINC00944801 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 8.7907 2.1399 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0552 1.5937 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1703 2.4187 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0205 3.7978 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7616 4.3569 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 3.5303 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 4.1201 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 5.3254 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 3.2270 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 4.0298 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 3.3754 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 1.9901 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 1.3218 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 2.0602 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 3.4593 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 4.1030 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 5.8382 -0.0082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3463 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.6822 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -1.9002 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.0274 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -0.8330 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 0.0007 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 1.2943 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.1520 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4078 1.8767 -0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9233 1.4965 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1787 0.5208 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8928 4.4345 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6463 5.4307 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 2.6501 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 2.5974 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 1.4331 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 4.0274 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -1.2048 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 -1.6780 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.5589 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 0.2410 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 1.0561 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 1.8342 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 2.5253 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 2.9961 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC00944801 $$$$ ZINC00946986 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -8.3563 -8.4145 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1541 -6.9211 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8731 -6.3992 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 -5.0325 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7827 -4.1776 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0712 -4.7091 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2504 -6.0774 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5837 -2.7079 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6607 -1.8658 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8394 -0.2776 0.0447 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 -0.8938 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 -2.1988 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -0.1876 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 1.1601 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 1.7573 0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.9115 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 1.2289 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 1.9364 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 3.3205 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 4.0042 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.3087 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 4.1681 0.0504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2138 0.0087 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.8371 0.0021 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.3996 -8.7808 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2898 -8.6520 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 -8.8907 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 -7.0626 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 -4.6262 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9277 -4.0514 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2483 -6.4904 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7158 -2.0963 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -0.6641 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 0.1490 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 3.8690 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 5.0842 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00946986 $$$$ ZINC00947321 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -5.8823 -8.5652 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 -7.0719 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -6.5173 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -5.1505 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3077 -4.3284 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -4.8932 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5574 -6.2609 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -2.8588 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 -2.0163 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -0.4284 0.0329 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -1.0453 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -2.3502 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -0.3396 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 1.0081 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 1.6058 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 1.7590 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 1.7829 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 3.1670 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 3.8512 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 3.1561 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 4.0162 0.0474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 3.9183 -0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4906 3.3186 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 5.1363 0.0053 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.6572 -2.3372 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -9.0090 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9452 -8.7882 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -8.9784 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 -7.1553 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 -4.7187 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0577 -4.2613 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3854 -6.6993 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.8164 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 1.2553 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 4.9312 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0074 -2.4202 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2041 -1.5422 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8251 -3.2813 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00947321 $$$$ ZINC00947324 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 5.7145 13.5431 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 12.0481 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 11.4917 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 10.1233 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 9.3015 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 9.8682 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4196 11.2374 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 7.8302 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 6.9972 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 5.4020 -0.0097 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 6.0043 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 7.3109 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 5.2880 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 3.9405 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 3.3522 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.1784 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 3.8508 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 3.1334 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 1.7494 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.7814 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 0.9347 -0.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 3.8451 0.0470 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5726 5.0628 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 3.2130 0.0536 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5435 7.3311 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 13.9731 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 13.7745 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 13.9631 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 12.1294 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 9.6900 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 9.2365 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 11.6773 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 5.7574 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 4.9305 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.1931 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 7.4058 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 6.5467 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6960 8.2824 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00947324 $$$$ ZINC00947325 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -7.2074 -7.6436 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 -6.2005 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7113 -5.8825 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 -4.5627 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1107 -3.5492 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2246 -3.8758 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5766 -5.1988 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 -2.1289 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6932 -1.1641 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 0.2946 0.4421 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -0.5252 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -1.7834 0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 0.0178 0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 1.3449 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 2.0665 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 1.9228 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 1.0858 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.6308 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 3.0059 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 3.8412 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 3.3080 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 4.2021 0.1412 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4576 5.0847 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 4.0553 1.0219 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8233 3.6846 -0.2264 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1937 -1.2936 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -8.0345 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2876 -7.7164 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9034 -8.2236 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 -6.6686 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 -4.3156 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8131 -3.0947 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4417 -5.4529 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -0.5579 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 0.0137 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 0.9845 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 4.9124 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5306 -1.1920 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6477 -0.5120 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4880 -2.2704 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00947325 $$$$ ZINC00951556 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 5.4689 -9.4816 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -8.1182 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -7.6283 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -6.3920 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7702 -5.5712 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -6.1027 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -7.3423 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 -4.7973 2.2216 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 -3.6706 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -4.3385 -0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -2.4115 0.9738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -1.7063 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -2.1760 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4355 -0.3672 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 0.8548 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 1.7734 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3010 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -0.0064 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 -0.9269 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 -1.9642 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -2.8180 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -2.6470 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.6199 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -0.7617 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 0.5228 2.1132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 1.1097 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -10.2302 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 -9.7078 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -9.4931 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -8.2353 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -6.0406 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -7.7094 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -2.0368 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -2.0992 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -3.6219 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 -3.3182 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 -1.4908 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 1.2147 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 2.0258 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 0.2731 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC00951556 $$$$ ZINC00959351 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 1.2040 -5.0344 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -4.2335 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -4.8497 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -4.0778 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -4.6431 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -2.7363 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -2.0619 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -2.7693 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -2.0746 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 -0.7097 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 -0.0039 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -0.6756 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3538 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 1.9889 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 1.3568 2.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 3.4900 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 3.9254 2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 5.2625 2.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 6.1374 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 7.4967 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 7.9852 3.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 7.1156 4.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 5.7551 3.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 4.6636 5.2526 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 8.5920 0.4661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -5.2461 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -4.4644 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -5.9719 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -5.9280 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 -2.6164 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -0.1736 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -0.1213 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 3.9412 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 3.7924 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 5.7569 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 9.0476 3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 7.4992 5.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC00959351 $$$$ ZINC00959522 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 6.4016 9.3391 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 8.3894 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 8.8824 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 8.0176 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 6.6446 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 6.1533 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 7.0282 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8535 6.4990 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 5.7100 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 6.1915 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 4.6638 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 3.5517 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 4.4008 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 2.1634 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4737 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 2.0672 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6886 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -2.0681 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7730 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.1008 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -0.7215 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -4.2531 -0.0223 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9867 -4.8764 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 -4.8476 -0.0361 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7495 9.4925 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2088 8.9179 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0929 10.2937 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 9.9463 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 8.4035 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 5.0903 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 6.2957 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8423 5.5786 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 7.2400 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 7.2125 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 1.6899 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -0.1395 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -2.5989 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 -2.6570 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.1979 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00959522 $$$$ ZINC00976505 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 8.9156 -4.0260 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4421 -3.7107 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -4.5595 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -4.0581 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -2.7494 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6143 -2.1257 -0.0777 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -2.0046 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -0.6226 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 0.0538 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 1.4569 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 2.1041 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3806 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.6808 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -2.0315 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -2.7179 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -3.9349 -0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 2.0382 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 -6.0286 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -6.5812 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8279 -7.9479 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9559 -8.7707 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 -8.2272 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 -6.8613 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 -10.4900 -0.1155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 -4.0969 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 -3.2344 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0893 -4.9749 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 -0.0685 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 2.0234 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 3.1837 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -0.5571 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 2.2240 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3155 -5.9405 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6558 -8.3768 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 -8.8734 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -6.4383 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC00976505 $$$$ ZINC00985306 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 2.3975 -3.7757 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -2.3190 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -1.9474 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -0.5975 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 0.3663 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -0.0257 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -1.3631 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -1.7882 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 1.5903 0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 1.3441 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 0.0677 0.4962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 2.7970 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.8893 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 4.0025 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 4.5958 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 5.6591 -0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 5.8084 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 4.8788 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 4.7353 2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 4.5855 3.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 4.4469 4.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 4.4674 5.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 4.6209 4.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 4.7551 2.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 4.9476 1.8914 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 4.5673 2.7026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 4.1349 -2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -4.0388 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -4.3859 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 -3.9561 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -2.6971 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 0.7141 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 -1.8027 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 -2.7850 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -1.0841 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 2.0993 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 4.3268 5.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 4.3635 6.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 4.6361 4.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 3.3768 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 4.9829 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 3.7116 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC00985306 $$$$ ZINC00988390 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 3.3403 -2.1127 3.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -0.8263 4.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -0.7235 5.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 0.4503 5.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 1.5361 4.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 1.4362 3.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 0.2446 3.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 2.5855 2.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 3.5971 3.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 2.5098 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 3.3405 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 3.3770 0.0192 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 1.6751 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 1.1733 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -0.1127 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 -0.5005 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 0.6366 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 0.7452 -0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 1.5681 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -1.8939 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -2.1722 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -3.4751 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -4.5049 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -4.2344 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -2.9362 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 -6.1414 -0.2322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 2.6904 5.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -2.0855 4.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -2.2316 2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -2.9514 4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 -1.5663 6.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9027 0.5229 6.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 0.1616 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 3.9668 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 1.5647 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -1.3695 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 -3.6922 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -5.0417 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -2.7265 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 3.3139 5.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > ZINC00988390 $$$$ ZINC00988396 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 4.7713 -1.8990 6.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -0.7233 5.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 0.4515 5.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 1.5363 4.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 1.4361 3.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 0.2450 3.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -0.8270 4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -2.3097 3.8393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 2.5854 2.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 3.5965 3.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 2.5103 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 3.3450 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 3.3822 0.0199 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 1.6819 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 1.1846 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -0.1017 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -0.4941 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 0.6402 -0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 0.7435 -0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 1.5650 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -1.8895 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 -2.1723 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -3.4774 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -4.5038 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -4.2297 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -2.9296 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 2.6908 5.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.8461 7.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 -2.8251 5.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 -1.8761 6.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 0.5248 6.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 0.1618 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 3.9739 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 1.5570 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -1.3716 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -3.6981 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -5.5234 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -5.0354 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -2.7171 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 3.3146 5.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > ZINC00988396 $$$$ ZINC00988846 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -6.1167 -5.3315 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -4.5470 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -5.1732 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -4.4161 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -4.9896 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 -3.0789 -0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 -2.3972 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -3.0872 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -2.3818 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 -1.0206 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8714 -0.3166 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -0.9984 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -0.2553 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.0463 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 1.7461 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 1.4906 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 2.2011 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 3.1641 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 3.4512 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.7385 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 3.0084 1.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 3.9288 2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 4.6671 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 4.4397 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 4.0349 -0.1052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 1.0345 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3873 -5.4363 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9782 -6.3191 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -4.8063 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 -6.2481 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 -2.9162 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0041 -0.4856 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -0.7850 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 0.7336 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 1.9886 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 4.1185 3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 5.4181 3.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 5.0024 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 1.4980 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC00988846 $$$$ ZINC00989991 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 6.0110 -10.9207 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 -9.6482 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -8.4269 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -7.2594 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -7.3117 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -8.5394 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -9.7040 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -11.0368 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -6.1290 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -6.0987 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -4.8383 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -4.1608 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -2.8056 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -2.0561 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -2.6548 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -4.0545 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -4.9561 0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.6620 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -0.0045 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -0.6277 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 1.4605 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 2.2476 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 3.5782 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 3.5467 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 2.2685 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 5.0576 -0.3867 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2405 -11.2850 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -10.7247 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -11.6730 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9362 -8.3867 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -6.3063 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -8.5837 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -11.4158 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 -11.7417 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -10.9170 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -4.7152 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -2.2922 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -2.0571 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -0.1683 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 1.9105 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 4.4616 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > ZINC00989991 $$$$ ZINC00990981 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 4.2592 -14.0031 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 -12.7149 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -11.4746 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -10.6328 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -11.4174 2.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -12.5748 1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 -9.2474 1.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -8.5719 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -9.1705 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -7.1030 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -6.4003 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 -5.0294 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -4.3510 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -5.0409 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -6.4124 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -2.8534 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -2.4427 -0.0224 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -0.6810 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3766 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.4149 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 0.0343 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 3.8220 0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 -14.1988 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -14.8221 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 -13.9201 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -11.1901 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -8.7696 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -6.9288 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -4.4845 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -4.5048 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -6.9501 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -2.4307 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 -2.4397 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.5573 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.9033 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 1.9714 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -0.4890 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC00990981 $$$$ ZINC00992641 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 2.5161 -2.6760 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -2.0429 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6846 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.0226 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.4006 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 2.0893 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3773 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.7000 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 0.0619 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.5647 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 4.2792 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 5.6817 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 6.2919 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 5.5964 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 6.1908 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 4.2509 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 7.1765 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 6.4783 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 5.8378 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 6.5850 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 7.9681 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 8.6092 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 7.8723 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 8.9854 0.0112 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -3.7582 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -2.3712 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.3814 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -0.5085 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 1.9483 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9058 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.6856 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.6951 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 -0.6138 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 3.7684 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 4.7590 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 6.0903 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 9.6881 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 8.3733 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 35 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00992641 $$$$ ZINC00992641 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 2.5161 -2.6760 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -2.0429 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.6846 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.0226 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.4006 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 2.0893 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3773 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.7000 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 0.0619 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.5647 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 4.2792 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 5.6817 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 6.2919 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 5.5964 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 6.1908 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 4.2509 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 7.1765 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 6.4783 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 5.8378 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 6.5850 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 7.9681 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 8.6092 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 7.8723 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 8.9854 0.0112 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -3.7582 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 -2.3712 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.3814 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -0.5085 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 1.9483 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9058 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.6856 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.6951 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 -0.6138 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 3.7684 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 4.7590 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 6.0903 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 9.6881 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 8.3733 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 35 1 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC00992641 $$$$ ZINC00994031 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -5.9702 8.7365 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 8.3484 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 7.0380 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 6.6804 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 7.6517 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 8.9592 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 9.3070 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 10.7108 0.5339 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2634 11.6228 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 10.9539 1.1467 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3934 5.2786 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 4.4342 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 4.9367 -0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 3.6198 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 3.0878 -0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.7968 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 0.9996 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 2.1960 -0.9400 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 1.2217 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -0.1384 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -0.6677 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 0.1478 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 1.4983 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 2.0383 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1976 -0.5255 -0.8358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 8.7339 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 9.7340 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 8.0221 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 6.2905 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 7.3807 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 9.7124 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 5.6105 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -0.0593 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -0.7761 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -1.7207 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 2.1301 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 3.0919 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00994031 $$$$ ZINC00994032 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -5.9700 8.7368 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 8.3486 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 7.0382 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 6.6804 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 7.6516 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 8.9590 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 9.3070 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 10.7110 0.5370 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2624 11.6228 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 10.9546 1.1500 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3939 5.2785 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 4.4342 -0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 4.9363 -0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 3.6194 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 3.0871 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 1.7963 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 0.9993 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 2.1961 -0.9395 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 1.2209 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -0.1391 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -0.6689 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 0.1466 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 1.4978 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 2.0374 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 -0.3776 -0.8378 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3738 8.7341 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 9.7344 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5203 8.0226 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 6.2909 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 7.3805 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 9.7119 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 5.6101 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -0.0595 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.7764 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -1.7217 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2718 2.1297 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 3.0908 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00994032 $$$$ ZINC00994367 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -1.4340 8.5721 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 7.2786 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 6.0399 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 5.1701 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 5.9713 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 7.1144 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 3.7071 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 3.1910 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 1.8270 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 0.9736 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 1.4794 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 2.8411 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 3.4736 1.8614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 4.2605 -2.5116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 5.6685 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 5.4450 0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 5.5761 -1.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 5.3234 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4581 5.8241 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8098 5.5732 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2770 4.8243 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3929 4.3248 -2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 4.5763 -2.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8973 3.5242 -3.8526 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.0905 3.3057 -3.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 3.0839 -4.6797 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7266 9.3842 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0173 8.7781 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 8.4896 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 1.4261 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -0.0921 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 0.8081 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 5.6849 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 6.4092 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5030 5.9625 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 4.6294 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 4.1890 -3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00994367 $$$$ ZINC00995138 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 3.4046 9.5296 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 8.0632 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 7.2488 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 5.9064 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 5.3692 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 6.1944 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 7.5367 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 5.6224 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 3.9263 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 3.0882 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 1.5344 0.9656 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 2.1563 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 3.4363 0.5425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 1.4732 0.8503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 0.1482 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -0.4489 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.5785 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 0.1041 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 -0.5802 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 -1.9411 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -2.6247 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -1.9532 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -2.8136 1.6436 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 -2.6682 1.4007 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.1638 -2.0690 1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 -3.8656 1.6234 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3018 10.0855 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 9.6752 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 9.8887 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 7.6653 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 5.2724 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 8.1771 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 5.5735 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 6.2598 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 4.6203 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 3.3048 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 1.9489 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 1.1658 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 -0.0531 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 -3.6866 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00995138 $$$$ ZINC00997466 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 5.7893 -2.5993 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -2.9778 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -2.4240 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -3.1728 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -4.0203 0.8742 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -3.9174 -0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 -3.0030 2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -2.6864 3.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 -2.5248 5.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -2.6867 5.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -3.0058 4.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -3.1649 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 -3.5649 1.9168 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8405 -2.4892 3.3003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 -1.3460 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -1.6053 -0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -0.0721 0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 0.9406 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 1.9970 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 2.9955 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 2.9468 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 1.8922 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.8892 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 1.8317 -1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 2.6524 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 4.0545 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 3.9363 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -1.8112 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 -3.4712 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -2.2417 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5074 -2.2757 5.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 -2.5638 6.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -3.1306 4.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 0.1434 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 2.0381 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 3.8160 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 0.0676 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 2.7127 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 2.2275 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 4.4767 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 4.6977 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 27 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC00997466 $$$$ ZINC00998233 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 2.5138 -2.1454 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -2.6223 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -2.2165 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.6931 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 0.0434 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 1.7154 -0.0053 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3305 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 2.1686 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 3.4662 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 4.3738 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 5.8254 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 6.3894 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 7.7465 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 8.5786 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 8.0614 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 6.6681 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 6.0986 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 4.7502 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 3.8759 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 2.5371 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -0.4929 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 0.2196 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -2.0055 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 -4.1466 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -2.6038 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -2.4319 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -1.0607 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -2.6331 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -2.5840 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 3.8637 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 5.7541 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 8.1809 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 9.6501 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 8.7190 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 6.7421 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 4.3442 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 2.1438 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 -2.2856 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -2.3467 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -4.4931 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -4.4412 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -4.5916 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC00998233 $$$$ ZINC00998649 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -7.3149 -1.2903 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -0.0108 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1754 0.1089 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 1.5079 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 2.0596 0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0108 1.2310 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 2.1610 0.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 1.4497 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 0.2389 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 2.1424 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 3.5277 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 4.1427 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 3.4507 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 2.1170 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3950 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0041 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.6613 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.0429 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 1.4036 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 5.6232 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 6.3822 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 7.7595 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 8.3897 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 7.6421 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 6.2623 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 5.3253 -0.0056 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 10.1235 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4507 -1.6804 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2891 -1.0932 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 -2.0228 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -0.6769 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 3.1273 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 4.1270 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.5600 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -1.7412 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.5002 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 1.9338 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 5.8923 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 8.3479 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 8.1384 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC00998649 $$$$ ZINC00998765 -OEChem-08230709433D 44 46 0 0 0 0 0 0 0999 V2000 -8.6546 -0.9074 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3065 -0.2427 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1562 -1.0101 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 -0.4033 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 0.9776 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 1.7455 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2219 1.1333 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 3.2460 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 1.5770 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 0.7242 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 1.5598 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 2.7668 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 1.7430 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 2.9449 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 3.7179 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 3.2975 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 4.1049 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 3.6436 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 2.4176 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6348 2.0158 1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 1.6822 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 2.0834 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 1.3119 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 5.4117 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 5.9788 -0.6674 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 5.1836 -2.1727 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 6.2859 -0.3021 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9333 -0.9935 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3985 -0.3085 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6070 -1.9008 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2249 -2.0849 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -1.0031 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1217 1.7306 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9211 3.5380 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 3.6995 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 3.5856 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 0.0325 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.1609 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -0.0020 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 3.2676 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 4.6495 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 4.2147 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 0.3784 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 24 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC00998765 $$$$ ZINC01008925 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 2.1199 -4.4339 -2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -4.7783 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -3.9283 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 -4.8036 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -5.9769 0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 -5.9688 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -4.4325 2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -3.3026 2.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -2.9626 4.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -3.7391 5.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -4.8596 4.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -5.2074 3.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -6.6099 3.0912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -2.5431 2.0005 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -2.5013 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -1.6572 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -2.1298 0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 -0.7964 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 0.0027 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 1.3568 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 1.9187 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 1.1181 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -0.2357 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 3.2924 0.6547 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 3.9452 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 3.3286 -1.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 5.4413 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -4.1019 -2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -5.3146 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 -3.6362 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -2.0891 4.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -3.4692 6.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 -5.4616 5.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -0.4345 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 1.9795 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 1.5545 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -0.8584 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 3.7738 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 5.9246 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 5.7283 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 5.7529 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC01008925 $$$$ ZINC01009733 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 0.9605 5.4837 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 4.0738 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 3.6316 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 2.3603 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 1.4890 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 2.6335 -0.3027 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 0.0442 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.5499 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 -0.6284 -0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -1.9896 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -2.8197 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -4.1622 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -4.6827 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -3.8590 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -2.5146 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -6.3719 -2.0437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 1.8728 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 2.5805 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 2.1187 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 0.9619 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 0.2583 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.7072 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4627 0.4752 -0.2527 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7569 -0.5428 0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 1.0926 -0.8605 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0488 5.4996 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 6.1272 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 5.8441 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.1686 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -2.4148 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -4.8071 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -4.2677 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 -1.8721 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 3.4859 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4955 2.6636 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 -0.6443 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.1573 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01009733 $$$$ ZINC01020569 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -0.3070 13.4249 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 12.0826 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 12.0123 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 10.7913 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 9.6239 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 9.6901 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 10.9340 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 8.4112 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 7.6038 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5888 8.3123 -0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 6.1301 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 5.4989 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 4.1161 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 3.3623 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 3.9870 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 5.3645 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 6.1435 -0.1566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 3.4793 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 2.3983 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 2.0521 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 0.9604 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.2729 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.6114 1.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.6461 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 1.9370 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 10.7266 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 13.8022 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 13.3199 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 14.1236 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 12.9203 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 10.9942 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 6.0854 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 2.2850 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 3.3965 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 3.7864 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 2.6058 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 0.6720 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 -0.5640 3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 10.7649 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 11.5721 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 9.7962 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC01020569 $$$$ ZINC01033008 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -8.6197 4.0387 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2132 4.5783 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 3.9605 -2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 4.4553 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 5.5687 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6354 6.1869 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9236 5.6901 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9951 6.3483 -0.1378 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.7207 7.2519 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1512 5.9865 -0.2647 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3255 6.0695 -1.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 6.5991 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 6.5470 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 7.2407 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 8.5683 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1233 8.6613 -0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 7.6007 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 6.6144 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 5.1785 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 4.4728 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 3.1352 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 2.4959 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 3.1887 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 4.5278 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 5.3973 2.2682 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 5.2738 -2.3492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 9.6989 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2029 4.6009 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5970 2.9871 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0764 4.1378 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4446 3.0925 -3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 3.9747 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 7.0554 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 6.0357 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 2.5877 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 1.4500 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 2.6828 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 10.6360 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 9.5166 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 9.7620 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01033008 $$$$ ZINC01033511 -OEChem-08230709433D 45 47 0 0 0 0 0 0 0999 V2000 -2.1065 4.9663 2.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 5.3084 2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 6.1991 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 6.7561 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 6.4141 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 5.5190 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 7.1184 -0.2585 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 8.2757 -0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 7.1690 0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 6.0458 -1.4901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 5.7384 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 4.5095 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 4.2086 -3.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 5.1306 -4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 6.3573 -4.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 6.6603 -3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 4.8237 -5.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 5.8413 -5.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1518 5.5531 -6.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 4.1605 -5.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 3.1248 -5.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 3.4834 -4.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2403 6.5672 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 5.8856 2.1541 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 7.9462 1.3928 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 6.2115 -0.0740 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 4.2668 3.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 4.8762 3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 7.4550 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 5.2515 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 5.6304 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 3.7908 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 3.2545 -3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 7.0746 -5.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 7.6143 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6118 5.8177 -4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 6.8264 -5.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6659 5.5902 -7.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 6.2996 -6.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4507 3.9335 -6.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2682 4.1347 -4.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1267 3.1237 -6.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 2.1364 -5.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 2.7559 -4.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 3.4708 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > ZINC01033511 $$$$ ZINC01036282 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -1.4411 8.7815 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 7.4689 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 6.2155 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 5.3313 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 6.1392 0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 7.2980 0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 3.8496 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 3.1066 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 1.7264 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 1.0812 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 1.8121 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 3.1928 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 4.1085 -2.2205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 3.9147 2.1245 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 5.8432 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 5.7765 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 5.5764 -1.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 5.3237 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 5.7544 -2.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6039 5.5069 -2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 4.8304 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 4.3935 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 4.6388 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3146 3.6909 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8742 3.1335 1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 9.6015 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 8.8772 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 8.8151 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 1.1500 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 0.0019 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 1.3023 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 5.5597 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 6.2840 -3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1292 5.8438 -3.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3438 4.6387 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 4.2998 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 3 0 0 0 0 M END > ZINC01036282 $$$$ ZINC01037322 -OEChem-08230709433D 46 48 0 0 0 0 0 0 0999 V2000 1.9013 5.7337 10.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 4.5042 9.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 3.2483 10.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 4.6436 9.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 4.3930 7.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 5.4176 7.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 5.3209 5.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 4.1886 5.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 3.1618 6.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 3.2668 7.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 4.0792 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 2.9962 3.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 3.2805 2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 4.4974 2.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 4.9676 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 4.9779 3.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 2.4683 1.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 2.2380 0.0216 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 3.5262 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 1.3522 -0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0862 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4123 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 0.0290 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6790 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.8181 -0.0393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 5.6344 10.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 5.8142 11.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 6.6285 9.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 2.3724 9.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 3.3288 11.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 3.1490 10.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 5.5384 8.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 4.7241 10.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 3.7677 8.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 6.2948 7.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 6.1217 5.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 2.2839 6.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 2.4698 8.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 2.0994 4.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 2.0373 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.1661 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.9655 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.7589 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01037322 $$$$ ZINC01037322 -OEChem-08230709433D 46 48 0 0 0 0 0 0 0999 V2000 1.8699 5.7489 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 4.5188 9.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 3.2639 10.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 4.6595 9.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 4.4048 7.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 5.4281 7.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 5.3288 5.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 4.1953 5.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 3.1698 6.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 3.2773 7.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 4.0831 4.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 2.9986 3.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 3.2805 2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 4.4976 2.0938 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 5.8518 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 4.9780 3.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 2.4683 1.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 2.2380 0.0216 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 3.5262 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 1.3522 -0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0862 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4123 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3967 0.0290 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6790 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -0.8181 -0.0393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 5.6487 10.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 5.8314 11.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 6.6430 9.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 2.3876 9.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 3.3464 11.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 3.1636 10.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 5.5536 8.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 4.7420 10.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 3.7832 8.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 6.3063 7.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 6.1286 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 2.2909 6.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 2.4814 8.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 2.1026 4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 2.0373 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.1661 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 1.9655 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.7589 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 41 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC01037322 $$$$ ZINC01037745 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 0.7737 -2.8302 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 -1.6992 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -1.9373 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 -0.4221 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 0.6908 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 1.7694 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3112 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0036 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 2.1646 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 3.5522 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 4.3425 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 3.7623 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 2.3879 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 1.5795 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 -0.1745 0.0154 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 -0.4374 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 -0.4594 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3544 -0.6608 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 -0.8513 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5433 -0.8351 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -0.6289 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8386 -1.1103 0.5724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 5.8170 0.0321 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1047 6.5170 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 6.3303 0.0362 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5314 -3.1005 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -3.6923 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -2.5160 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 0.7049 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 2.8015 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 4.0094 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 4.3878 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6133 1.9414 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3890 -0.3153 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8142 -0.6740 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1503 -0.9836 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -0.6160 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01037745 $$$$ ZINC01038033 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 1.8682 3.4390 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 1.9833 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 1.0073 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -0.4918 -0.7296 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 0.2366 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 1.5974 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 2.6021 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 2.3431 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 3.5116 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 4.4886 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 3.8917 0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 5.7984 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 6.1860 1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 6.7622 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 6.3059 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 7.2113 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 8.5706 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 9.0292 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 8.1342 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 9.7040 0.1470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -0.5598 0.0844 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 -2.2861 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 1.1608 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 1.2827 -1.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 3.7416 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 3.5875 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 4.0407 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 1.3791 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 3.6499 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 5.2463 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 6.8600 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 10.0901 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 8.4930 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -2.9314 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -2.4156 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -2.5509 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 3 0 0 0 0 M END > ZINC01038033 $$$$ ZINC01040335 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 6.5498 5.9807 -2.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9692 6.2593 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 5.9530 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 6.4455 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 6.9496 0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0960 6.8548 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 6.3825 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 6.5280 2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 6.4633 4.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4743 6.2660 5.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7576 6.1262 4.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9835 6.1834 3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9564 5.2912 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 5.9563 -0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 3.9487 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 3.3115 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 2.1429 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 1.5026 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.0111 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 3.1975 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 3.8364 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 3.4918 -1.4853 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 2.0697 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 1.5026 -0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 1.5583 -1.0329 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 0.0622 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 6.8282 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 5.8268 -3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 5.0854 -2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 6.6870 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 6.5715 4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 6.2205 6.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 5.9723 5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9858 6.0738 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 3.4238 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 1.7326 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 0.5982 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 4.7414 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 0.3215 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 -0.3912 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -0.6446 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC01040335 $$$$ ZINC01042695 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -1.4633 8.7320 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 7.4383 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 6.2085 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 5.3366 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 6.1320 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 7.2795 0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.8700 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 3.0449 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 1.6797 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.1309 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.9444 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 3.3105 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 4.3293 -2.4892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 3.7319 1.7846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 5.8542 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.6199 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 3.8462 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 4.2438 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 3.1167 0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 2.6951 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 1.3295 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 0.4880 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 -0.7856 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8615 -1.2344 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8171 -0.4051 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4788 0.8718 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1984 -2.4849 1.7886 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 8.8463 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 9.5659 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 8.7196 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 1.0397 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 0.0631 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 1.5103 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 6.4982 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5451 3.3426 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 0.8352 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -1.4361 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8284 -0.7601 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2239 1.5168 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC01042695 $$$$ ZINC01042697 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -1.4633 8.7320 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 7.4383 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 6.2085 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 5.3366 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 6.1320 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 7.2794 0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.8700 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 3.0449 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 1.6797 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.1309 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.9444 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 3.3105 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 4.3293 -2.4892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 3.7319 1.7846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 5.8542 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 4.6199 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 3.8462 0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 4.2438 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 3.1167 0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 2.6952 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 1.3291 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 0.4873 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 -0.7858 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8616 -1.2335 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8155 -0.4068 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4781 0.8709 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 8.8461 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 9.5659 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 8.7197 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 1.0397 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 0.0631 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 1.5103 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 6.4982 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5448 3.3427 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 0.8337 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -1.4362 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1312 -2.2328 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8267 -0.7624 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2239 1.5155 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC01042697 $$$$ ZINC01042713 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -6.4342 4.7270 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 4.6441 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9103 4.5807 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 4.5098 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0200 4.5488 0.7447 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0147 4.6180 -0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4240 4.4183 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 3.3470 3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 3.2646 4.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 4.2471 5.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 5.3151 4.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 5.4062 3.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 6.7469 2.2871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 2.1165 2.7441 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 4.5775 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 5.6275 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 3.4097 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 3.4777 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 2.3408 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 0.9572 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 0.1385 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.6720 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 2.0353 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 2.8848 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 4.2253 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 4.5624 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 3.7210 -2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2125 5.2747 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 5.2451 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8333 2.4331 5.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 4.1802 6.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 6.0793 5.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 0.5349 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 -0.9319 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 0.0132 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 2.4423 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC01042713 $$$$ ZINC01043138 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 3.8774 -4.7669 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -4.2308 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -2.7791 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -2.1455 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -2.7887 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -0.6728 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 0.0800 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.4350 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 2.1456 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3631 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 2.6027 0.0211 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 4.0279 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 3.4746 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 5.3695 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 6.3056 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 5.9705 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 7.7384 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 8.1263 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 9.4648 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 10.4265 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 10.0476 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 8.7105 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 11.2579 0.0418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 11.7372 0.0714 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 -4.4085 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -4.4175 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -5.8567 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -4.5892 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 -4.5802 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -0.4316 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 1.9824 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -0.5622 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 5.6369 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 7.3784 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 9.7653 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 8.4161 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC01043138 $$$$ ZINC01043639 -OEChem-08230709433D 40 43 0 1 0 0 0 0 0999 V2000 6.5272 3.6271 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 3.4646 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 2.5132 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 2.8134 -2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 3.8653 -2.3532 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 4.2338 -1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6181 2.0825 -3.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6969 1.5549 -4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4765 0.8703 -5.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 0.7177 -6.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 1.2436 -5.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 1.9253 -4.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 2.5842 -3.4227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 1.7522 -3.9073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 1.3980 -0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9614 0.9542 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 0.3496 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -0.9274 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0091 -1.9346 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -1.1201 0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -0.4642 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -1.3034 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -0.8018 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 0.5661 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 1.4026 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 0.9063 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 2.0922 -0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 3.0552 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 4.6809 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 3.2627 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3108 0.4571 -6.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 0.1853 -7.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 1.1209 -5.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 0.7238 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 0.1583 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -2.0457 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -2.3725 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -1.4715 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 0.9724 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 2.4699 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC01043639 $$$$ ZINC01044440 -OEChem-08230709433D 46 48 0 0 0 0 0 0 0999 V2000 -9.5164 5.4937 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6281 5.8878 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3800 7.3972 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3243 5.5110 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3118 5.1603 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 3.7770 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 3.1048 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 3.8236 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9254 5.2191 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 5.8788 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 3.1101 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 1.8948 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 3.8070 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 3.1379 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 3.7264 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 3.0812 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 1.8263 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 1.1146 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -0.0995 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -0.6375 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -1.7269 1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 0.0198 1.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 1.2302 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 1.8958 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 1.7123 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 0.8370 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 1.9211 -1.9955 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 2.9337 -0.0265 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0205 5.7621 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4685 6.0198 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6932 4.4183 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7471 7.6780 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3320 7.9234 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8840 7.6657 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5010 4.4356 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2763 6.0371 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6914 5.7918 -2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2108 3.2221 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 2.0250 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 5.7811 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1593 6.9585 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 4.7741 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 4.6963 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 3.5393 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 -0.6508 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 1.4485 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 24 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC01044440 $$$$ ZINC01044636 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -5.0443 5.4962 5.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 5.1310 6.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 4.2221 6.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 4.2759 7.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 5.1634 8.5577 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 5.6273 7.9537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 3.4961 8.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 2.6780 9.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.9495 9.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 2.0385 9.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 2.8525 7.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 3.5817 7.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 4.6021 6.1185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 2.5705 10.3185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 3.3948 5.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 3.8569 4.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 2.1243 5.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 1.3828 4.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 1.5816 3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 0.8269 1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -0.1257 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -0.3294 3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.4260 4.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -0.9476 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -0.2624 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 0.2663 -0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 4.8396 5.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 6.5307 5.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 5.3825 4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 1.3120 10.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 1.4701 9.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 2.9180 7.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 2.3261 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 0.9814 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -1.0770 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 0.2695 5.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 -1.0704 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -1.9265 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 3 0 0 0 0 M END > ZINC01044636 $$$$ ZINC01044641 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -1.3357 6.8093 4.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 6.8540 6.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 5.8993 6.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 6.4677 8.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 7.6254 8.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 7.8452 7.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 5.8599 9.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 5.1570 8.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 4.5931 9.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 4.7245 11.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 5.4193 11.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 5.9832 10.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 6.8493 10.8421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2954 5.0278 7.5896 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 4.6684 6.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 3.5509 6.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 3.6228 8.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 2.3542 6.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 1.2819 7.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 1.1430 8.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 0.0521 9.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.9008 8.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -0.7618 8.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 0.3245 7.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 -2.0895 9.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -3.1863 9.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 -4.0327 8.7845 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 7.3271 4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 7.2969 4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 5.7714 4.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5178 4.0492 9.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 4.2821 12.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 5.5182 12.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 4.6238 5.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 1.8869 8.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 -0.0567 9.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -1.5054 7.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 0.4305 6.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -1.8100 10.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -2.4168 10.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 3 0 0 0 0 M END > ZINC01044641 $$$$ ZINC01045791 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 6.4811 -1.7408 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 -0.8436 -0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.2012 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -0.4314 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 0.2180 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 1.1096 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 1.3376 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 0.6875 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 0.9104 -2.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.8337 -3.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 1.8061 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.0841 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 1.7508 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 3.1097 0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 5.4317 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 3.8391 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 5.0498 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.2056 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 3.9764 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 4.5878 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 0.9879 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -0.0447 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -0.7497 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -0.4444 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 0.5727 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 1.2912 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 2.5669 -2.0589 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 -2.1857 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 -1.1939 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -2.5275 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -1.1213 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 0.0370 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 2.0233 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 2.8099 -3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 1.9192 -4.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 1.4761 -4.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 0.0099 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -0.2874 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -1.5456 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 -1.0035 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 0.8054 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 37 1 0 0 0 0 12 13 2 0 0 0 0 13 21 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 3 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC01045791 $$$$ ZINC01046460 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 6.8048 3.9499 2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 4.3240 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0216 5.2063 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 5.1905 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 4.4013 0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6919 3.9354 1.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1058 5.9211 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 5.9247 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 7.0499 0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 5.3347 -0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 5.9804 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 7.3623 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 7.9971 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 7.2584 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 5.8807 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 5.2367 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 3.8822 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 3.1906 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 2.7526 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 2.0494 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 1.7861 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 2.2171 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 2.9211 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 3.4681 -2.7214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 0.9079 -0.0464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 3.0511 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5397 3.7613 3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 4.7668 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5435 6.9081 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7164 5.3559 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 6.0277 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 4.4628 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 7.9417 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 9.0729 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 7.7589 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 5.3064 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 2.9615 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 1.7084 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.0072 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01046460 $$$$ ZINC01048031 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -4.9417 3.3784 -2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 2.2226 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 2.6248 -0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 1.7139 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 0.6135 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 2.0506 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 1.8759 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 2.3217 2.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 2.7334 3.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 2.6198 2.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 3.0150 3.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 3.5644 4.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 3.8336 4.9170 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 3.1892 3.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 2.8402 2.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0258 3.0842 2.9247 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0832 3.3998 3.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9734 3.1461 5.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0171 3.4641 5.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1761 4.0241 5.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2904 4.2727 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2475 3.9624 3.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4889 4.4159 6.5494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 1.2947 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 4.2426 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 3.6394 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 3.0765 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 1.3584 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 1.9616 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 3.7768 5.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2082 2.7918 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0709 2.7050 5.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9305 3.2715 7.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1959 4.7101 3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3369 4.1573 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 0.2174 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 1.7477 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 1.4987 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC01048031 $$$$ ZINC01048653 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -1.4415 8.7788 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 7.4665 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 6.2118 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.3287 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 6.1377 0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 7.2967 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 3.8467 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 3.1818 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 1.8008 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 1.0775 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 1.7308 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 3.1114 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 3.9295 2.1710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 4.0879 -2.2170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 5.8380 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 5.7651 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 5.5771 -1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 5.2731 -1.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 4.9991 -2.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 5.0555 -3.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 4.6303 -2.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1443 4.5593 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4797 4.2199 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0894 3.9381 -2.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3619 4.0020 -3.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0274 4.3460 -3.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3971 3.6005 -2.7214 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 9.0681 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 9.5456 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 8.6718 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 1.2848 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -0.0020 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 1.1604 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 5.2281 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 4.7739 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0510 4.1689 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8418 3.7823 -4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4616 4.3959 -4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > ZINC01048653 $$$$ ZINC01048663 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 7.3585 1.2924 -2.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8251 1.4893 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 1.7194 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0212 1.8227 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 1.6549 0.5161 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0877 1.4771 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7481 2.0643 2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 3.2138 2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 3.4311 4.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 2.5164 5.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9196 1.3771 4.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1768 1.1459 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0310 -0.2847 2.9960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 4.3661 1.7400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 1.8300 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 2.8921 -0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 0.7547 0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 0.8461 0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -0.2647 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 -1.2987 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.2289 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -1.2486 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 -0.9414 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 0.3253 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 1.1382 0.5933 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 2.2572 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0559 0.6392 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 0.8383 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 4.3188 4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 2.6927 6.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 0.6667 5.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -0.0919 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -2.2422 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.6964 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 0.7271 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 M END > ZINC01048663 $$$$ ZINC01048698 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -1.4409 8.7794 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 7.4669 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 6.2120 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.3287 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 6.1377 0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 7.2967 0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 3.8467 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 3.1818 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 1.8008 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 1.0776 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 1.7308 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 3.1114 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 3.9296 2.1710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 4.0878 -2.2165 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 5.8385 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 5.7652 0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 5.5777 -1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 5.2154 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 4.9621 -2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 5.0756 -3.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 4.5769 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 4.4393 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6459 4.0827 -2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0243 3.8514 -3.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1047 3.9800 -4.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8031 4.3410 -4.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 9.0682 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 9.5463 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 8.6729 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 1.2848 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -0.0020 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.1604 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 4.3875 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 6.0292 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 4.6158 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3692 3.9800 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0424 3.5687 -3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4075 3.7974 -5.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 4.4409 -5.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC01048698 $$$$ ZINC01048884 -OEChem-08230709433D 39 42 0 1 0 0 0 0 0999 V2000 -0.1297 1.0039 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 1.5342 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 2.7927 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 2.7410 2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 1.5288 3.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 0.8707 2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 3.8259 3.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 3.6304 5.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 4.6471 6.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 5.8530 5.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 6.0511 4.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 5.0444 3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 5.2955 1.8945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 2.1150 5.8370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 3.9154 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 4.6468 0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 4.1329 1.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 5.2587 1.1499 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4717 6.0416 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 5.7982 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 6.3467 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 6.7590 4.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 6.6162 3.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 6.0656 2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 5.6476 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 5.0702 0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 4.8115 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 4.3128 -1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.0311 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 1.0523 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 1.6068 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 4.4984 7.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 6.6431 6.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 6.9950 4.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 6.4566 3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 7.1914 5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 6.9381 4.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5219 5.9578 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 4.8773 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 M END > ZINC01048884 $$$$ ZINC01048885 -OEChem-08230709433D 39 42 0 1 0 0 0 0 0999 V2000 -5.4547 2.4320 -2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 1.1680 -2.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 0.7220 -2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -0.5406 -3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 -0.6609 -3.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 0.2626 -3.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -1.4712 -3.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -1.7775 -4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -2.6413 -4.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -3.2108 -3.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 -2.9153 -2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -2.0486 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 -1.6785 -0.6647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -1.0696 -6.0413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 1.3487 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 1.1706 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 2.1202 -2.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 2.6120 -1.2356 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0365 2.8330 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 3.8400 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 5.0877 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 6.0317 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8783 5.7173 -2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 4.4681 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 3.5121 -1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 2.2009 -1.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 1.6051 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 0.4721 -0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 3.2484 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5346 2.2847 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 2.6772 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -2.8755 -5.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -3.8890 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -3.3628 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 5.3296 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 7.0114 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 6.4542 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 4.2304 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.7690 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 M END > ZINC01048885 $$$$ ZINC01059094 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -1.5063 11.1367 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 12.0317 1.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 11.4924 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 10.1328 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 9.5821 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 10.4066 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 11.7660 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 12.3089 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 14.0132 -0.3824 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 9.8735 -1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 10.7738 -2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 8.2196 0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 7.3375 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 6.0221 0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 5.3303 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 6.0163 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 7.6514 -0.2864 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 3.8693 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 3.1450 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 1.7809 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.1282 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 1.8381 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 3.2022 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 1.1305 1.1060 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3911 -0.1727 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 1.8040 1.1689 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8883 10.3798 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 10.6530 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 11.6946 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 9.5002 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 12.4029 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 11.2576 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 11.5302 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 10.2203 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 7.8950 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 5.6282 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 3.6531 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 1.2198 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.0595 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 3.7546 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01059094 $$$$ ZINC01065766 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 1.0422 -1.9224 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 -0.5567 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.0093 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 1.2436 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 1.9529 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.4059 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 0.1467 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 -0.4505 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 2.1206 -0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 3.4990 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 4.2341 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 5.5478 -0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 6.2191 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 5.4767 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 4.1398 -0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 6.4363 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 7.5053 -0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 7.4686 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 3.5403 -0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 4.2358 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 5.4362 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 6.1236 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 5.6125 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 4.4143 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3383 3.7252 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1457 6.4763 -0.2786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -2.6808 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 -1.9787 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.0956 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -0.5618 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 1.6663 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 2.9315 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -1.0239 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 0.3479 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.1073 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 1.6487 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 2.5703 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 5.8334 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 7.0590 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3897 4.0179 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2569 2.7903 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC01065766 $$$$ ZINC01071167 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 3.5721 2.0746 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 1.1261 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.9003 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2107 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 1.9312 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 3.3291 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 3.9983 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 3.2829 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 1.8851 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 1.2158 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 4.0035 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 3.4585 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0946 4.3858 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 5.5603 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 5.3423 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1728 6.8763 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5672 6.9534 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1869 8.1850 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4298 9.3453 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0472 9.2769 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4141 8.0498 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 7.9652 0.0855 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2185 10.8917 0.1146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 1.4934 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 2.7078 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 2.6982 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.4929 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 0.5025 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 3.8817 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 5.0782 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 1.3325 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 0.1359 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1591 6.0500 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2652 8.2455 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4626 10.1850 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC01071167 $$$$ ZINC01082925 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 1.1897 5.8876 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 5.2150 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 3.8552 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 3.1867 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 1.7904 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 1.7491 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 3.1361 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 3.7950 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 1.0711 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -0.2291 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -0.7282 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 0.1716 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 1.7347 -0.0366 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.3275 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 -1.6277 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -2.2912 -0.0589 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 -2.3470 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9496 -1.6324 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1531 -2.3056 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1755 -3.6926 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9825 -4.4118 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 -3.7433 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0080 -5.7715 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -6.4442 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3644 -4.3516 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 6.9653 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 5.6002 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 5.6104 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 3.7430 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.1952 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 3.9905 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9349 -0.5525 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0802 -1.7517 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 -4.2997 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 -7.5219 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 -6.1668 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -6.1569 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7178 -4.5474 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC01082925 $$$$ ZINC01097720 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -1.4342 8.7118 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 7.4011 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 6.1492 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 5.2664 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 6.0725 0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 7.2297 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 3.7874 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 3.1666 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 1.7881 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.0237 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 1.6333 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 3.0108 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 3.7738 2.0959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 4.1242 -2.3206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 5.7781 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 5.6528 0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 5.5769 -1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 5.3408 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 4.0895 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3629 3.8431 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2677 4.8585 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7899 6.1184 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 6.3528 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7135 4.6027 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4954 5.4836 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 8.9574 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 9.4980 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 8.6281 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 1.3062 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -0.0537 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.0309 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 3.3083 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7264 2.8696 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4837 6.9049 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0649 7.3243 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0800 3.6301 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 M END > ZINC01097720 $$$$ ZINC01116437 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -8.1921 -1.2982 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 -1.1678 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -2.1321 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 -1.7858 0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 -0.5274 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 0.2917 0.4400 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 0.0163 0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 1.3436 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 2.0647 0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 1.9221 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 1.0857 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 1.6313 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 3.0065 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 3.8413 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 3.3074 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 4.2009 0.1404 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4587 5.0834 -0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 4.0537 1.0207 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8228 3.6861 -0.2243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 -3.5524 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2219 -3.8792 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5738 -5.2023 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8168 -6.2039 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7072 -5.8857 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3492 -4.5658 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5300 -1.1968 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6460 -0.5168 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4855 -2.2751 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -0.5591 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 0.0135 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 0.9854 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 4.9126 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8110 -3.0983 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4395 -5.4565 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 -7.2382 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 -6.6717 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4829 -4.3185 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01116437 $$$$ ZINC01116451 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -3.5694 -0.9112 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 0.0455 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.7080 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3876 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.1182 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4769 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.0638 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -0.6643 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.3354 -0.0390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 1.3417 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 2.0474 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 1.7841 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 3.1054 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 3.9087 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7127 3.5775 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 2.6572 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0676 3.1038 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3381 4.4608 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 5.3792 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9913 4.9450 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 7.0796 -0.0523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.7410 4.9325 -0.0854 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6544 4.1269 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9821 6.1264 -0.0812 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5405 -1.5346 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -1.5441 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -0.3364 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.6689 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.6785 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.9029 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 3.1970 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -1.7438 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 1.1430 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5534 1.5976 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8803 2.3926 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 5.6620 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01116451 $$$$ ZINC01117608 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -0.5515 9.7079 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 8.5958 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 9.0849 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 7.3874 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 6.2519 -0.7193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 5.4714 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 6.1750 -0.8743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 7.2751 -0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 4.0789 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 3.4510 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6238 2.1582 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 1.4814 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 2.0996 -2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 3.3947 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 1.3714 -2.7177 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9498 0.2288 -3.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.9148 -2.5843 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2953 8.2463 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 7.7932 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 7.5804 2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 7.1244 3.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 6.8701 4.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 7.0768 4.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 7.5376 3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 6.2914 5.9609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 9.8782 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 10.6247 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 9.4130 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 8.3125 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 9.9902 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 9.3005 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 3.9771 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 1.6723 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 0.4682 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 3.8766 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 7.7749 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 6.9625 3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 6.8780 5.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 7.6992 3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC01117608 $$$$ ZINC01121948 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 0.0952 -0.2659 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 0.6449 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 0.7534 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 0.0043 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 0.1117 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 0.9745 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 1.7297 2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 1.6226 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 2.3856 3.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 2.8803 4.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 3.7176 5.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 4.0927 6.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 3.5918 6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 2.5480 4.9445 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 5.0379 7.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 5.5411 7.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 6.4720 8.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 7.0151 8.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 7.8828 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 8.2295 10.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 7.7057 10.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 6.8211 9.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 6.3052 9.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 5.4537 8.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9445 5.0171 8.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 1.1089 1.0123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -1.2714 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.2557 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.0348 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.6667 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -0.4766 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 2.4028 2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 2.5679 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 3.7757 7.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 5.2589 6.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 6.7490 7.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 8.3013 9.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 8.9161 11.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 7.9822 11.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC01121948 $$$$ ZINC01123503 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -5.3163 -1.5465 12.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 -0.8590 11.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 -1.3402 10.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 0.2905 11.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 0.9797 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4638 0.2737 8.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9844 0.9505 7.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 2.3445 7.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 3.0506 8.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 2.3691 10.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 3.0751 6.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4969 4.4408 6.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 4.7490 5.0442 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 3.0418 4.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 2.4069 5.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 2.5218 3.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 3.3761 2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 4.6059 2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 5.4481 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 5.0672 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 3.8405 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 2.9939 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 1.7894 0.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 1.4641 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 6.9868 2.4008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1207 -0.9708 13.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -2.5466 12.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -1.6194 13.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2059 0.6400 11.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -0.8061 9.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 0.4014 7.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 4.1305 8.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 2.9155 10.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8428 5.1415 7.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.5658 3.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 4.9051 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 5.7279 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 3.5442 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 0.4792 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.4573 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 2.2074 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC01123503 $$$$ ZINC01124580 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 6.7316 9.0944 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 8.8491 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 7.7259 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 6.3931 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 5.5750 0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 6.0218 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 7.7670 -0.1051 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 5.3211 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 3.9896 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 3.4022 0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 3.2441 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 3.9157 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 3.2138 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 1.8455 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 1.1738 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.8638 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.0184 1.0329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 3.9246 0.9130 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5520 5.1277 0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 3.3063 1.0768 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2407 5.8679 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 4.6941 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 4.2130 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8297 4.8871 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5368 6.0496 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2481 6.5432 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 9.4485 -2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5017 9.8451 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 8.1645 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 9.7554 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 8.5803 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 5.7898 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 4.9825 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 1.3006 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 0.1068 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 4.1646 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0687 3.3062 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8397 4.5045 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3180 6.5718 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 7.4511 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01124580 $$$$ ZINC01125146 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -0.2779 1.4971 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0048 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 -0.4475 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -0.2969 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.0416 -2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 0.2696 -1.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 0.0011 -2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -0.7687 -3.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -0.9400 -4.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -1.7341 -5.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.7977 -6.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.0911 -6.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -0.3044 -5.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -0.2346 -4.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 0.6209 -3.0089 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -1.1781 -7.7571 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2217 -0.5549 -7.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 -1.8730 -8.7331 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2366 -0.7171 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 -2.0738 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -2.7018 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -4.0809 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -4.8354 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -4.2106 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -2.8319 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -6.5681 -0.2273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 2.0359 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 1.8258 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 1.6996 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -0.1206 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -1.5339 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -0.0032 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 0.8653 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 -2.2967 -5.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -2.4117 -7.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 0.2520 -5.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -2.1131 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -4.5704 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -4.8012 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 -2.3446 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01125146 $$$$ ZINC01128977 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 1.5420 -2.3625 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1052 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -0.6437 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0026 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.3074 0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 2.0063 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 0.7313 -0.1224 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 3.3698 0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 4.1702 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 3.6982 0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 5.6208 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 6.1665 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 7.5214 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 8.3414 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 7.8093 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 6.4544 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 5.7885 1.0925 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 9.7948 1.3640 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1373 10.2667 1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 10.5190 1.5710 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2686 -0.7667 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 -0.2748 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -0.9926 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -2.1925 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -2.6829 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -1.9765 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -3.4319 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 -2.0045 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -1.8345 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 -2.3817 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -2.7024 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 3.7463 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 5.5285 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 7.9442 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 8.4549 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 0.6640 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 -0.6147 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 -2.7487 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -3.6203 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 -2.3605 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01128977 $$$$ ZINC01131688 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 -2.7867 3.3440 4.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 2.8636 3.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 1.7919 2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 1.3513 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.9828 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 3.0511 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 3.4946 3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 4.6630 4.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 1.4211 -0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 0.0121 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.2778 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.6864 -1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 2.9835 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 4.0495 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 5.3483 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 5.5988 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 4.5304 -2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 3.2080 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 2.1454 -2.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 2.3971 -2.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 3.6972 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 4.7519 -2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 6.8726 -2.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 6.6681 -1.4744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.1829 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 2.8157 5.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 4.4147 5.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 3.1491 4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 1.2988 3.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 3.5416 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 4.3008 4.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 5.3374 3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 5.1958 4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 0.9409 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 3.8759 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 1.1328 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5286 1.5774 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 3.8702 -3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 5.7541 -3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 7.1466 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -0.7320 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 0.0941 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 0.3413 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC01131688 $$$$ ZINC01132229 -OEChem-08230709433D 45 47 0 0 0 0 0 0 0999 V2000 2.1463 4.7186 5.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 4.7309 4.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 4.9356 3.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 5.1284 2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 5.1217 3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 4.9113 4.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 5.3898 0.7249 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 5.8993 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 6.0870 0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 3.9025 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 3.0946 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 3.6694 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 2.8697 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 1.4962 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 0.9149 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 1.7093 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 1.1225 0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 0.2728 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 -0.2336 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.0291 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 -0.1361 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 0.3675 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 3.4967 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 3.5953 -0.7460 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 2.7031 1.3405 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 4.7739 1.0932 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 4.5580 6.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 4.5803 5.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 4.9452 2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 5.2767 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 4.9014 4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 3.5910 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 4.7417 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 0.8757 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -0.1581 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -0.5764 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 0.8517 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 0.6146 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -0.8769 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -1.3551 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -1.8992 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 0.7136 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -0.7097 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 1.0152 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -0.4823 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > ZINC01132229 $$$$ ZINC01132274 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 3.0376 -7.4546 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -6.4475 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -5.1390 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -4.3867 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -5.0179 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 -6.7278 0.1082 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -2.9062 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 -2.1332 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -0.7558 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -0.1381 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.9005 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -2.2850 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.2718 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 -0.8315 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.9229 1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -0.1189 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 1.1347 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 1.7973 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 1.2182 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 -0.0230 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -0.6958 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -2.2541 1.9456 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 1.9337 0.6062 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5577 1.4289 1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 3.0272 0.0783 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8364 -7.6829 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 -8.3666 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -7.0427 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -4.5986 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1971 -2.6123 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -0.1589 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 0.9400 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -2.8794 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 0.5670 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 1.5864 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 2.7689 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -0.4672 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01132274 $$$$ ZINC01134913 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -12.5575 -0.1487 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5978 0.8042 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2594 0.4597 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8943 -0.8409 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8551 -1.7987 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1920 -1.4405 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4789 -3.2033 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2241 -3.6804 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1988 -2.6045 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4539 -1.2499 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4013 -0.4384 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 -0.8938 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 -2.6638 0.0082 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -0.1876 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 1.1601 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 1.7573 0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.9115 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 1.2289 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 1.9364 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 3.3205 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 4.0042 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.3087 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 4.1681 0.0504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2138 0.0087 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.8371 0.0021 O 0 5 0 0 0 0 0 0 0 0 0 0 -13.6032 0.1201 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8934 1.8137 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5037 1.1970 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9519 -2.1735 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3063 -3.8712 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2949 -3.2370 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4781 -3.9220 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8285 -4.5679 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -0.6641 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 0.1490 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 3.8690 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 5.0842 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01134913 $$$$ ZINC01135217 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 1.1854 -4.9024 -2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -4.6395 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -3.5194 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -2.6509 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -2.9141 -2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -4.0501 -3.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 -1.9974 -3.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -0.7958 -3.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -2.4913 -5.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -3.9072 -5.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -3.9984 -6.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -2.7087 -7.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -1.7021 -6.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -1.5255 -1.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -0.7802 0.1712 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 0.3440 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -0.6613 0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 -1.8866 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -2.3906 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 -3.2588 3.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -3.6235 3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -3.1190 2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -2.2505 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -1.6171 -0.0955 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -3.8922 4.5943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -5.7799 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -5.3135 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -3.3194 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -4.2595 -4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -4.4973 -5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -4.2701 -4.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3416 -3.9964 -7.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -4.8856 -7.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -2.3893 -8.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -2.8509 -7.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.2994 -6.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -0.8961 -6.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -1.1759 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -2.1100 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -4.3017 3.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -3.4028 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01135217 $$$$ ZINC01135716 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -7.6572 -2.3374 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 -2.0164 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 -2.8588 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -2.3503 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -1.0453 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -0.4284 0.0312 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -0.3396 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 1.0081 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 1.6058 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 1.7590 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 1.7829 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 3.1670 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 3.8512 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 3.1561 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 4.0161 0.0484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 3.9183 -0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4906 3.3186 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 5.1363 0.0053 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3078 -4.3285 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 -4.8930 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5588 -6.2603 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6801 -7.0728 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 -6.5166 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -5.1499 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 -8.4115 -0.0217 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0071 -2.4203 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2042 -1.5425 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8251 -3.2815 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.8164 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 1.2553 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 4.9312 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0576 -4.2607 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -6.6983 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -7.1538 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -4.7172 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01135716 $$$$ ZINC01142263 -OEChem-08230709433D 46 49 0 1 0 0 0 0 0999 V2000 -2.2677 4.0626 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 5.4750 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 6.4313 0.3432 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1839 7.1390 1.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5988 7.2998 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 7.9269 0.2417 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0453 8.3044 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 9.3384 -1.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 7.4045 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 7.0607 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 6.9135 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 6.5641 2.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 6.3595 3.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 6.5056 2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8937 6.8553 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 5.8803 4.8422 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 8.9156 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 8.5237 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 10.3933 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 6.0328 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 6.3457 -0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 5.2639 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 4.8715 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 4.1509 2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 3.8161 3.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 4.1962 3.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 4.9213 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 3.0283 5.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 3.3843 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 3.7287 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 4.0685 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 5.8028 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 5.4722 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 6.4497 3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4375 6.3464 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 6.9690 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 10.6804 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 10.9416 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 10.6009 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 5.1320 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 3.8472 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 3.9274 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 5.2204 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 3.7142 5.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 2.4191 5.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.3819 4.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01142263 $$$$ ZINC01143299 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 -4.7237 8.0550 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 6.6090 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 6.5766 2.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 5.3577 2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 4.2246 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 2.9686 2.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 2.8742 3.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 4.0111 3.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.2541 3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 6.3714 3.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 1.7627 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 1.1012 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 1.3671 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.5174 -0.7648 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -0.3250 -0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.0193 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 -0.5602 1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 -1.3407 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 -2.1251 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1777 -3.1219 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -3.3472 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 -2.5703 -3.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 -1.5685 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4127 -4.6061 -3.6464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 2.4305 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 3.6896 0.2526 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 2.2145 1.0636 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 2.3745 -1.1876 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 8.6491 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 8.4665 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7382 8.0797 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 6.0149 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 6.1975 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 4.3038 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 1.9103 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 3.9376 3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 6.7860 4.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 1.3883 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9782 -1.9528 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 -3.7293 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -2.7479 -4.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -0.9629 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC01143299 $$$$ ZINC01144425 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 8.8049 5.5146 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3330 5.1912 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 6.0318 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 5.5215 -0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 4.2161 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5138 3.6018 -0.0307 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 3.5083 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 2.1607 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 1.5648 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.4077 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 2.0895 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3812 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -0.6858 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 0.0116 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -2.1659 -0.0212 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2783 -2.7667 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 -2.7831 -0.0145 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4915 -0.8889 0.0109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 7.5020 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5280 8.0597 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7115 9.4267 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 10.2477 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7456 9.6958 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 8.3291 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 11.5948 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1274 12.0954 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1689 5.5868 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3461 4.7262 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 6.4647 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 3.9839 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 3.1693 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9073 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -0.5212 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2191 7.4218 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5469 9.8591 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 10.3372 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 7.9003 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 13.1824 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 11.8064 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0429 11.6792 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01144425 $$$$ ZINC01148469 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 3.1399 0.2740 -2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 0.1486 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 0.7127 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 0.2515 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -0.4735 0.8897 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -0.5309 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 0.5466 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 1.8584 2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 2.1272 4.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 1.0978 5.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -0.2057 4.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -0.4879 3.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 -2.1257 3.0414 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 1.5623 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 2.7623 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.0102 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 1.8267 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 2.9847 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 3.7863 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 3.4430 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 2.2937 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 1.4802 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 0.0147 1.1062 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -0.0068 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 1.1406 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -0.6257 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.3977 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 2.6631 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 3.1434 4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 1.3135 6.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -1.0051 5.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 0.0472 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 3.2583 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 4.6859 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 4.0750 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 2.0290 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 0.8903 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 -0.0347 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 -0.8890 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC01148469 $$$$ ZINC01152167 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 4.0032 -4.9416 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -6.3058 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 -6.8243 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 -5.9774 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 -4.6110 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -4.0800 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9043 -2.6228 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 -1.8786 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -2.0547 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 -0.6272 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 0.0448 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -0.6646 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3957 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 2.1164 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 1.4302 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 3.4660 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 4.1380 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 5.3557 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 3.4780 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 2.1281 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 1.3412 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 2.2144 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.5111 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 4.3253 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -8.6976 -0.0772 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0012 -4.5387 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -6.9722 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5785 -6.3888 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 -3.9519 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -2.3693 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -2.3897 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -1.7445 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -0.5589 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 1.9734 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 0.9752 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 0.4926 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6786 1.6886 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 2.4462 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 3.2740 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 4.0831 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 4.6957 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 5.1715 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC01152167 $$$$ ZINC01156926 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 1.8884 -7.3146 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -6.5812 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -5.1988 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -4.5263 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 -5.2316 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 -6.6021 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -7.2749 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 -8.7414 0.3159 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4336 -9.3377 0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -9.3519 0.3333 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9223 -4.4498 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -5.0484 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 -3.1032 -0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 -2.3996 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 -1.0962 -0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -0.5896 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.4329 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -3.0185 -0.1877 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 0.8786 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 1.4069 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 2.7739 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 3.6196 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 3.0999 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 1.7347 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 5.4915 -0.5308 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -7.6484 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -8.1784 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -6.6474 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -3.4565 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -4.7126 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 -7.1493 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -2.6255 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -1.2045 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 0.7477 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 3.1845 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 3.7641 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 1.3302 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01156926 $$$$ ZINC01161034 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -1.2380 3.7204 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 4.5166 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 4.1680 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 3.0121 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 2.2067 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 2.5537 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.6945 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -0.0083 0.0564 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 2.2495 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 1.5214 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6165 2.5670 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 3.8750 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 3.6878 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 4.9589 -0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 5.7306 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 5.6318 2.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 6.6961 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 6.8162 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7795 7.7155 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9866 8.5078 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1506 8.3975 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1061 7.4973 2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3791 9.2474 3.4124 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6449 9.1511 4.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3013 10.0429 3.4246 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.2997 9.6431 1.1469 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 3.9947 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 5.4156 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 2.7447 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 1.3081 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 0.9859 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 0.8200 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 2.6586 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 2.3130 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 4.7494 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 3.9431 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 3.9675 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 4.2796 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5719 6.2024 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4348 7.8062 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 7.4122 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01161034 $$$$ ZINC01168720 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 -6.0990 -1.7145 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 -0.8558 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3141 -1.6380 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -0.1614 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -0.8510 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -0.1736 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 1.2036 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 1.9387 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 1.2494 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 1.9832 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 3.3440 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 4.0222 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6116 3.3430 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8696 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 1.3473 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 0.2576 -1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.1013 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 3.3530 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 4.0515 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 3.5149 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 2.2761 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 1.5629 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 0.0048 -1.9399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 5.3783 0.6948 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5274 5.8518 1.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 5.9967 0.6939 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2840 -2.4364 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0510 -2.2437 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 -1.1005 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 -0.9685 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 -2.1689 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -2.3572 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -1.9309 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 -0.7345 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9942 1.4707 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 3.9060 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 5.1022 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 3.8816 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 2.7076 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 3.7731 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 4.0667 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 1.8634 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01168720 $$$$ ZINC01170333 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 1.3886 1.9286 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 1.3928 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 1.9194 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 -0.0035 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -0.6867 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -2.0776 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -2.8070 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 -2.1376 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -0.7214 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -0.0570 2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -0.7801 3.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -2.1733 3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -2.8503 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -4.2048 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -4.8501 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -4.2182 -2.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -6.3254 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 -7.0542 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -8.4304 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -9.0909 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 -8.3740 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -6.9967 -2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -9.0873 -3.8251 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3801 -8.4580 -4.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -10.3036 -3.8463 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3047 -10.8244 -1.3842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 1.5870 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 3.0180 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 1.5784 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 1.5625 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.0090 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 1.5774 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -0.1354 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 -2.5923 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.0224 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -0.2665 3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 -2.7239 3.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -3.9303 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -4.7098 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -6.5406 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -8.9949 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 -6.4387 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01170333 $$$$ ZINC01171931 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 3.2208 -7.0333 -4.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -7.1700 -3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -6.1626 -2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -4.9994 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -4.0677 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -4.3198 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 -5.5071 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -6.4220 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 -7.5821 -1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -3.4182 0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -2.2572 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -1.8905 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -2.8018 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -2.5224 -1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -0.5917 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 0.6860 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 1.5791 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 0.9149 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -0.4208 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 1.5222 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 0.7411 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1524 1.3427 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 2.7212 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 3.5017 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 2.9061 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -1.3210 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -0.9730 2.8107 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 -1.9541 2.9490 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 -0.1667 1.5632 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -7.2130 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 -7.7620 -5.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -6.0276 -4.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -8.1757 -2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -6.9904 -3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -4.8016 -2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -5.7168 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -7.5282 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 0.8926 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -1.2044 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -0.3358 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 0.7357 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 3.1892 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 4.5782 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 3.5163 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > ZINC01171931 $$$$ ZINC01174050 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 1.9683 -12.8485 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -11.4740 -0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -10.5637 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -10.9901 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -10.0797 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -8.7213 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 -8.2861 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -9.2194 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -6.8563 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -5.9832 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -6.5124 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 -5.7458 -0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 -7.8311 -0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -4.5262 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -3.6566 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -2.0955 -0.1859 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 -2.7523 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -4.0483 -0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -2.0787 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.7022 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 0.0893 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 1.4492 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 2.0243 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.2394 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.1225 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 1.9658 2.1787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -13.4666 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -12.9919 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -13.1355 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -12.0437 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -10.4226 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -8.8890 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -6.4994 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -3.8573 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -2.5626 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.3588 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 2.0651 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 3.0882 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -0.7349 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC01174050 $$$$ ZINC01180319 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 1.6931 -3.8644 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -2.3633 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -2.1057 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -0.6439 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -0.0018 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.3082 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 2.0063 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 0.7302 -0.1234 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 3.3696 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 4.1708 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 3.6999 0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 5.6251 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 6.1866 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 7.5486 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 8.3134 1.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 7.8243 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 6.4742 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -0.7649 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.2722 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -0.9890 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6426 -2.1896 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -2.6805 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -1.9744 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -3.1622 0.0810 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -4.2227 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -4.3920 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 -4.0479 -3.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -2.0050 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -1.8357 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -2.3828 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -2.7022 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 3.7455 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 5.5653 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 7.9922 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 8.4882 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 6.0803 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 0.6666 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -0.6101 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -3.6176 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -2.3581 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC01180319 $$$$ ZINC01182294 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 11.1712 2.4183 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0223 3.7944 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7627 4.3552 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6338 3.5297 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 2.1402 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0589 1.5947 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 4.1201 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 5.3252 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 3.2270 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 4.0298 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 3.3754 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 1.9901 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 1.3218 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 2.0602 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 3.4593 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 4.1030 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 5.8382 -0.0082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3463 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -0.6822 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -1.9002 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -0.0274 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -0.8330 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 0.0007 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 1.2943 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.1520 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1604 1.9850 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8951 4.4305 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6482 5.4291 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9257 1.4962 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1832 0.5219 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 2.6501 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 2.5974 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 1.4331 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 4.0274 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -1.2048 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 -1.6780 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.5589 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 0.2410 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 1.0561 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 1.8342 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 2.5253 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 2.9961 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01182294 $$$$ ZINC01184447 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -0.6830 -12.2785 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -10.8608 1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -10.3997 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -11.2946 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 -10.8276 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -9.4688 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -8.5683 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -9.0361 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 -7.1937 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -6.3212 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -5.0009 -0.2164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -4.3164 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -4.9961 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -6.6861 -0.4584 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 -2.8354 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -2.1520 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -0.6888 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 0.0570 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 1.4326 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 2.0803 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 1.3588 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 -0.0306 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -0.7370 -0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -2.0784 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -2.6746 -0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 2.3612 0.1274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -12.7167 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -12.5107 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -12.6892 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -12.3575 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -11.5261 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -9.1063 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 -8.3385 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 -6.8502 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -4.6166 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -2.6788 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -0.4446 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 3.1597 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 1.8740 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC01184447 $$$$ ZINC01184747 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -0.0079 -13.2273 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -12.7215 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -13.5076 -0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -11.2780 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -10.8047 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -9.4608 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -8.5607 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -9.0271 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -10.3692 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -7.1935 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -6.3203 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -4.9999 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -4.3147 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -4.9937 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -6.6841 -0.4204 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -2.8337 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -2.1513 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -0.6881 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 0.0568 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 1.4324 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 2.0811 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 1.3605 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -0.0289 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -0.7344 -0.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.0758 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.6711 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 2.3600 0.0785 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -12.4544 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -13.7583 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -13.9046 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -11.5017 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 -9.0950 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -8.3259 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -10.7299 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -6.8504 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -4.6134 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -2.6788 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.4455 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 3.1605 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 1.8764 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC01184747 $$$$ ZINC01185806 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -0.0996 3.9364 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 2.7161 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 1.8054 -1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 2.6398 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 1.5415 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 1.2913 0.8644 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 0.1896 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -0.7767 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 0.0865 -1.0447 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 -2.0381 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9447 -2.2163 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4571 -3.4427 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 -4.5196 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -4.3581 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -3.1403 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 -6.0769 -1.5536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 -0.0984 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 0.9065 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3962 0.6244 3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5077 -0.6430 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6042 -1.6396 3.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 -1.3797 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5985 -0.9339 4.5118 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.7084 -2.1355 5.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4589 0.0090 4.8362 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5669 4.6718 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 4.3661 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 3.6540 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 3.3686 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 -1.3833 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5270 -3.5805 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -5.2013 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -3.0177 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 1.8950 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1048 1.3934 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6995 -2.6230 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 -2.1571 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01185806 $$$$ ZINC01186314 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -3.1676 3.2748 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 2.7369 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 1.8510 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 1.3065 2.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.8733 3.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 1.2046 4.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 0.0010 4.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -0.2563 3.5543 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -0.8394 5.3238 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -0.4506 5.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 0.6358 5.6196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -1.3452 6.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -0.9556 7.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 -1.8278 8.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -3.0496 8.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -3.3923 8.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 -2.5949 7.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 3.2242 2.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 3.5576 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 4.8176 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 5.7462 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 5.4183 3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 4.1629 3.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 7.4685 1.2589 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 2.4407 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 3.9059 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 3.8607 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 3.5710 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 2.1510 3.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 1.0243 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 2.4403 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 -1.7064 5.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 0.0028 7.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 -1.5595 8.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -3.7343 9.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -2.9107 6.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 2.8323 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 5.0783 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 6.1462 3.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 3.9079 4.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC01186314 $$$$ ZINC01187866 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 1.8221 -1.8438 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -0.4157 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.0006 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.3548 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 1.7800 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 0.6464 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 3.0620 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 3.9611 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 3.3735 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 4.7004 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 4.9844 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 3.9582 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 2.6408 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 2.3432 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5274 4.3247 0.4046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 2.2317 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -1.0548 0.0954 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -1.3383 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -0.7524 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -0.9803 -3.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.7828 -4.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -2.3632 -3.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -2.1438 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -2.0205 -5.7115 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5646 -2.7266 -6.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 -1.5101 -6.5715 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9297 -2.2052 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 -1.8955 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -2.4635 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 5.5016 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 6.0094 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 1.8452 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 1.3157 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 2.4602 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 3.1583 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 1.7110 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -0.1226 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -0.5287 -4.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -2.9893 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -2.5976 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01187866 $$$$ ZINC01195319 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -13.8162 -4.8147 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8461 -3.6316 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5023 -4.1175 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5097 -3.1880 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8162 -1.8305 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8336 -0.8759 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4679 -1.2425 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 -2.6285 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1798 -3.5816 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4155 -2.6605 0.0082 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1586 -0.8920 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -0.4307 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 -0.1875 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 1.1602 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0385 1.7573 0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.9116 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 1.2289 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 1.9364 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 3.3205 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 4.0043 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.3087 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 4.1682 0.0504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2138 0.0087 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.8371 0.0021 O 0 5 0 0 0 0 0 0 0 0 0 0 -14.8412 -4.4440 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6535 -5.4161 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6450 -5.4268 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0088 -3.0302 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0172 -3.0195 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8515 -1.5228 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1054 0.1693 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9232 -4.6307 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -0.6640 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 0.1490 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 3.8690 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 5.0842 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01195319 $$$$ ZINC01199837 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -7.3152 -1.2896 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 -0.0102 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 0.1093 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 1.5083 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 2.0601 0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 1.2317 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 2.1612 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 1.4499 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 0.2391 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 2.1425 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 3.5279 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 4.1426 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 3.4506 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 2.1170 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3950 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0041 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -0.6613 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.0429 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 1.4036 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 5.6235 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 6.3823 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 7.7600 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 8.3889 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 7.6401 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 6.2619 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 10.2775 -0.0204 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.4520 -1.6796 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2889 -1.0924 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7790 -2.0223 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 -0.6766 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 3.1276 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 4.1273 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.5600 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 -1.7411 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.5002 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 1.9338 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 5.8926 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 8.3488 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 8.1357 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 5.6786 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC01199837 $$$$ ZINC01199898 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -0.0760 5.7541 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2472 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 3.5746 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 2.1948 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4789 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.1620 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 3.5420 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -0.7100 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -2.3858 -0.0055 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -1.9764 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -0.6569 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -2.8217 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -4.1579 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -4.6230 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -5.0574 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -4.5261 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 -5.3706 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -6.7436 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 -7.2765 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 -6.4420 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -8.7447 -0.0849 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8985 -9.2146 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -9.4828 -0.0984 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8658 -7.8006 -0.1053 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 6.1225 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 6.1027 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 6.1269 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 4.1303 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.6707 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 1.6124 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 4.0723 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.3540 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -2.4506 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -3.4558 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6722 -4.9609 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -6.8587 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01199898 $$$$ ZINC01200287 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 3.5852 -8.1484 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -6.6603 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -6.1689 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -4.8071 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -3.9263 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 -4.4271 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 -5.7909 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -2.4617 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -1.5944 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -0.0259 -0.0335 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -0.6818 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -1.9817 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 1.9657 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 2.0647 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 1.3534 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 2.0327 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 3.4168 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 4.1288 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 3.4616 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 4.3564 0.0376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 4.1383 0.0512 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.0615 3.5141 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 5.3561 0.0588 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6321 -8.5018 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -8.3697 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -8.6502 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -6.8523 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -4.4245 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -3.7492 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -6.1801 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -1.7998 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -0.5005 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.2734 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 1.4833 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 5.2086 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01200287 $$$$ ZINC01200437 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -6.3988 -4.1406 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9285 -3.8105 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 -4.6462 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 -4.1300 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -2.8239 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 -2.2174 0.0358 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -2.1106 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -0.7630 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -0.1720 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.6802 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 0.0336 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 1.4188 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 2.0949 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3920 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 3.5749 0.0098 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0891 4.1708 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 4.1970 0.0031 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8676 2.3106 -0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -6.1171 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 -6.6881 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 -8.0569 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -8.8628 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -8.3021 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -6.9341 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7437 -4.2255 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9531 -3.3493 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 -5.0860 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -2.5821 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -1.7599 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -0.4881 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 1.9203 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7811 -6.0601 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -8.5000 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 -9.9339 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -8.9361 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -6.4973 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01200437 $$$$ ZINC01200439 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 3.9542 7.5150 4.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 6.1698 3.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 5.4570 3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 4.2226 2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 3.6981 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 4.4204 3.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 5.6523 3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 3.8574 3.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 2.3737 1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 1.7301 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 0.2405 0.8031 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 0.6257 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 1.8062 2.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -0.1169 1.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 -1.3124 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -1.7406 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -2.1026 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 -2.3615 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -3.0991 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -3.5831 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -3.3296 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -2.5885 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -2.3133 -1.6944 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8634 -2.8467 -2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -1.5533 -1.6837 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5893 -4.5115 0.6394 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 7.3838 5.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 7.9949 3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 8.1395 4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 5.8658 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 3.6653 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 6.2129 4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 3.1666 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 4.6704 3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.3281 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 2.0365 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 0.2265 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 -1.9845 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -3.2997 2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -3.7092 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01200439 $$$$ ZINC01200549 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -4.1222 10.7245 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 9.3013 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 9.0280 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 7.7282 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 6.6860 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 6.9686 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 8.2738 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 8.5755 0.5896 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7334 7.6670 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 9.7321 0.6742 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2358 5.2902 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 4.3853 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9381 5.0206 -0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 3.7093 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 3.2418 -0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 1.9452 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.0739 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 2.2055 0.2639 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 1.4431 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 0.0784 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -0.3840 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 0.5060 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 1.8630 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 2.3351 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -0.0815 -1.1629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 11.1272 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 11.3259 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 10.7498 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 9.8348 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 7.5167 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 6.1675 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 5.7427 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -0.0011 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -0.6164 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 -1.4416 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 2.5533 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 3.3939 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01200549 $$$$ ZINC01200792 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -7.6572 -2.3372 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 -2.0163 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -2.8588 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -2.3502 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -1.0453 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -0.4284 0.0329 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -0.3396 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 1.0081 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 1.6058 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 1.7590 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 1.7829 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 3.1670 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 3.8512 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 3.1561 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 4.0161 0.0484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 3.9183 -0.0015 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4906 3.3186 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 5.1363 0.0048 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3077 -4.3284 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 -4.8928 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5571 -6.2605 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 -7.0719 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 -6.5177 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 -5.1509 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0065 -2.4200 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2045 -1.5423 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8255 -3.2814 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.8164 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 1.2553 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 4.9312 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -4.2607 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3851 -6.6986 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8249 -8.1421 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -7.1559 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 -4.7192 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01200792 $$$$ ZINC01212669 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 0.9364 7.9205 7.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 6.7980 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 6.8081 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 7.0125 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 7.2064 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 7.4669 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.9747 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 5.9794 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 5.1742 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.7445 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5847 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.9707 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1583 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.5748 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8274 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 5.7740 0.5821 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 8.4122 7.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 8.5499 7.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 7.7586 8.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 6.0824 6.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 5.9448 7.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 6.6559 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 7.0204 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 7.3574 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 6.9845 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 5.6673 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 6.8174 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.7575 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.3331 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.0592 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9504 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.5440 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC01212669 $$$$ ZINC01212703 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 1.8227 -1.8439 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -0.4159 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.0009 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.3546 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 1.7799 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 0.6464 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 3.0620 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 3.9612 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 3.3735 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 2.3423 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 2.6396 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 3.9583 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 4.9855 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 4.7005 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1515 4.2436 0.3793 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.2314 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -1.0553 0.0909 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 -1.3348 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 -0.7464 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 -0.9716 -3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 -1.7729 -4.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 -2.3558 -3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -2.1395 -1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 -2.0069 -5.7159 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5759 -2.7120 -6.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -1.4943 -6.5760 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9285 -2.2034 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -1.8964 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -2.4646 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 1.3146 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1487 1.8438 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 6.0107 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 5.5013 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 2.4573 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 3.1592 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 1.7117 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -0.1173 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -0.5183 -4.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -2.9813 -3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -2.5953 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01212703 $$$$ ZINC01215467 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 6.3251 9.3623 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 8.4005 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 8.8837 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 8.0076 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 6.6335 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3827 6.1525 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 7.0381 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 4.6683 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 5.6869 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 6.1525 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 4.6164 -0.9535 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 3.5229 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 4.3821 -0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 2.1373 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 1.4352 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 2.0154 -1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -0.0397 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -0.7088 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -2.0854 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 -2.8033 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -2.1466 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.7702 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -2.9226 -1.7612 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0522 -4.1380 -1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 -2.3457 -1.9198 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8525 9.5660 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 10.2930 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 8.9236 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 9.9485 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 8.3857 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 6.6665 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 4.2620 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 4.4832 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 4.1863 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 7.1674 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 1.6747 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -0.1498 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 -2.6043 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -3.8811 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 -0.2590 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01215467 $$$$ ZINC01216924 -OEChem-08230709433D 35 38 0 0 0 0 0 0 0999 V2000 -1.4826 1.6843 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 2.2931 -0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 1.4763 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.1239 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -0.7133 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -0.1740 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 1.1768 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 2.0057 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 3.3367 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 1.9822 2.8361 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -2.1519 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -2.8086 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -2.2705 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -1.0742 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 -3.1410 -0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -3.0664 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -2.0046 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4648 -2.2446 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9408 -3.5405 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0691 -4.6065 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 -4.3781 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -5.1964 -0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 -4.4817 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 -4.5605 -0.2898 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 2.4452 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 1.2108 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 0.9324 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -0.2870 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -0.8163 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 3.5833 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -2.6879 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -0.9939 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 -1.4180 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0041 -3.7156 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4468 -5.6132 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01216924 $$$$ ZINC01217322 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -4.4795 6.5596 -3.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 5.7858 -2.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 5.3578 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 4.6496 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 4.3685 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 4.7909 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5741 5.4969 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 5.9477 -4.0029 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.4681 5.8005 -4.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 6.4658 -4.9031 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2326 5.6446 -1.2474 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 5.8884 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 5.7714 0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 6.2966 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 7.5620 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 7.4253 0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 6.2769 0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 5.4446 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 3.9662 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 3.3595 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 1.9816 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 1.2039 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.7994 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 3.1763 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 3.9219 2.2688 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 4.3338 -1.9127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 8.8531 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 5.8790 -4.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 7.3188 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 7.0405 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 4.3187 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 3.8177 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3178 4.5695 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 5.6680 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 1.5106 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 0.1270 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 1.1867 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 9.0958 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 9.6538 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 8.7436 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01217322 $$$$ ZINC01217432 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 12.1295 2.7107 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6386 2.8685 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1240 3.9908 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 4.1387 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9013 3.1584 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4211 2.0350 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7882 1.8912 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 0.9721 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5178 3.3053 0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 4.5297 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 5.5138 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 4.6760 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 5.8928 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 5.6054 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 4.2526 0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 3.6947 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 3.5711 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 4.1715 -0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 2.0948 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 1.4011 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.0220 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -0.6751 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.0053 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.3853 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -1.0620 -0.0203 I 0 0 0 0 0 0 0 0 0 0 0 0 12.4469 3.1564 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3852 1.6512 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6347 3.2105 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7910 4.7526 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3572 5.0156 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1932 1.0163 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 0.2281 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9521 0.4910 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 1.4283 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 2.5259 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 6.8786 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 6.3199 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 1.9437 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 -0.5153 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -1.7551 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9152 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC01217432 $$$$ ZINC01217981 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 10.4405 11.6894 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0788 11.0455 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9685 9.6720 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 9.0789 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5785 9.8635 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 11.2430 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 11.8295 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 9.2651 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 9.9260 0.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 9.0760 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 9.1617 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 8.0290 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 6.7658 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 6.6161 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 7.7518 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 7.9955 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 5.6319 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 4.5155 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 4.5250 -1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 3.2906 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 2.0958 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 1.2076 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1529 1.8919 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7199 3.1449 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 1.1933 0.4164 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 8.1323 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7614 11.9321 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3915 12.6020 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1537 10.9998 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8581 9.0625 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6365 8.0062 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 11.8562 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0315 12.9020 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 10.1231 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 5.6327 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 5.6488 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 1.8775 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 0.1734 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 8.0723 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 9.0845 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 7.3148 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC01217981 $$$$ ZINC01228873 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 0.6668 3.4596 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 4.1878 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 3.5557 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.0972 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.3585 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 2.0706 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -0.6420 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 -2.1017 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -2.7982 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -4.1975 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -4.8870 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -4.2069 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 -2.8230 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 -2.1698 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -5.1711 -0.3223 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 -4.5930 -0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -3.5392 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -2.4059 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 -1.0220 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -1.1483 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 -2.1571 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 -3.5681 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 1.6402 2.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 2.9019 2.7721 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 4.0981 1.9481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 3.9777 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 5.2662 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 1.5375 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -0.0923 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -5.9634 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -1.9098 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.5088 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -0.4605 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3359 -0.1775 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -1.4928 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -1.9088 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -2.1197 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -3.8846 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 -4.2602 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC01228873 $$$$ ZINC01232573 -OEChem-08230709433D 44 46 0 0 0 0 0 0 0999 V2000 5.1748 0.0512 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.0801 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -0.6434 -0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 -2.0804 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -2.2999 -1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 0.0375 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 -0.6488 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0230 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3864 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 2.0728 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.4005 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 2.0678 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 3.4410 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 4.0204 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 5.4743 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 5.9768 2.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 6.3356 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 7.7188 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 8.5070 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 7.9260 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 6.5475 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 5.7443 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 4.2710 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 3.7444 -1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 3.0218 2.3640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 0.5260 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 -0.9825 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.5895 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6859 -0.3947 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 1.1138 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -2.5333 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -2.5403 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 -3.3690 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -1.8470 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 -1.8399 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -1.7080 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -0.5106 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 3.1320 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 1.9337 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 1.5743 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 8.1791 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 9.5825 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 8.5503 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 6.0985 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC01232573 $$$$ ZINC01235177 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 3.2461 9.6270 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 8.1333 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 7.5895 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 6.2236 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 5.3884 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 5.9434 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 7.3118 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 7.9022 -0.4993 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4277 7.1787 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 9.1115 -0.5700 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5139 3.9234 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 3.1991 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.3906 0.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 2.0144 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 1.3048 0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -0.0167 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -0.6586 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 0.7331 -0.2607 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -2.1318 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -0.7928 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -1.9505 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -2.6714 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -2.2411 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -1.0890 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -0.3636 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -3.1492 1.1384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 10.0383 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 10.0708 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 9.8524 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 8.2365 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 5.8008 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 5.3032 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5488 3.9687 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -2.4207 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -2.3416 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -2.6985 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -2.2847 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -3.5706 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -0.7572 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 0.5352 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01235177 $$$$ ZINC01235179 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -3.0031 12.3691 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 10.8666 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 10.0934 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 8.7019 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 8.1021 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 8.8868 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 10.2657 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5251 11.1016 -0.3355 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6062 10.7321 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 12.1589 -0.9332 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8709 7.8674 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 8.3925 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 6.5241 0.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 5.7400 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 4.4253 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 3.8360 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 4.6042 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 6.2431 0.9784 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 2.3568 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 1.5773 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 0.2015 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -0.4051 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 0.3633 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.7412 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -0.4746 1.3186 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 12.7666 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 12.7756 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 12.6516 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 10.5637 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 7.0262 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 8.4240 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 6.1050 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 4.3041 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 2.0496 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.4030 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -1.4822 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 2.3402 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01235179 $$$$ ZINC01262372 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 2.5285 2.1382 -3.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 2.5908 -2.6815 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 2.3570 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 2.6295 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 2.5063 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 2.7820 2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 3.2600 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 3.4804 4.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 3.2499 5.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 2.8177 4.8443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 2.5955 3.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 2.0280 2.8902 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 2.0626 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.7259 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 1.9142 -1.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 1.2858 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 3.4893 6.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 2.5867 7.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 2.8121 8.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 3.9368 9.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 4.8392 8.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 4.6212 6.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 3.9660 4.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3989 3.6020 2.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 3.5747 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 2.2311 -4.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 1.1086 -3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 2.8024 -3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 1.2045 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 1.7104 7.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 2.1111 9.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 4.1112 10.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 5.7156 8.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 5.3258 6.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8304 5.0449 4.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 3.4560 4.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8769 2.6230 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1016 4.3650 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 2.7975 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 4.5460 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC01262372 $$$$ ZINC01267259 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 9.8829 1.4877 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3817 1.5330 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7662 2.4856 -1.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6628 0.4208 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -0.6796 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6929 -1.7198 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 -1.6802 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -0.5921 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 0.4570 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -0.5585 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.6177 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 1.6384 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.6680 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 1.7977 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 1.3891 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.0392 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -0.3842 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -0.8137 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -0.7403 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 -1.5359 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -2.4142 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 -2.4973 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -1.7020 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 -1.8061 -2.3332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -3.6019 -2.5912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1488 0.6865 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2334 2.3913 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3282 1.4248 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -0.7147 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2405 -2.5687 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 -2.4983 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 1.3010 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 -1.3818 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 2.8046 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 2.0225 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 -0.0587 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -1.4767 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -3.0374 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01267259 $$$$ ZINC01270879 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -0.0175 1.0858 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.5466 1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 2.8924 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 3.7508 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 5.1157 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 5.6521 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 4.7900 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 3.4013 2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 5.3260 3.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 6.6827 3.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 7.5542 2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 8.7643 2.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 7.0215 1.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 8.9871 3.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 7.2670 5.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 8.5820 5.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 8.6372 6.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 7.3706 6.8853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 6.6034 6.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 9.8604 7.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 11.1180 6.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 12.2557 7.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 12.1524 8.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2515 10.9075 9.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 9.7626 8.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4501 13.5891 9.3977 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -0.0042 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 1.4623 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 1.4476 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 3.3418 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 5.7717 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.7333 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 4.6697 4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 11.1999 5.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 13.2292 6.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7824 10.8331 10.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 8.7924 8.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > ZINC01270879 $$$$ ZINC01278882 -OEChem-08230709433D 44 46 0 0 0 0 0 0 0999 V2000 2.2710 7.6051 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 6.1897 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 6.0409 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 5.9396 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 5.2165 -0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 5.5133 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 4.3593 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 3.2946 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 3.8440 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 3.1336 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 1.7849 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 1.2027 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 1.8964 1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -0.1063 1.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -0.8747 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -0.4228 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 0.8736 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 1.2749 -1.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.3193 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -2.2971 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -3.1821 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -3.0889 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -2.1121 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -1.2277 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 -4.2983 -1.7656 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -2.5816 1.2518 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 7.7834 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 8.3293 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 7.7112 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 5.0663 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 6.8257 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 6.1248 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 6.1164 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 6.6158 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 4.9082 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 6.5095 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 4.2808 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 2.2435 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 3.6355 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -2.3679 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -3.9455 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 -2.0411 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -0.4652 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 -2.6189 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC01278882 $$$$ ZINC01284916 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 0.0692 4.2935 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 5.6687 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 6.3182 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 5.5800 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 4.2046 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 3.5488 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 2.0754 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 1.4296 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 1.4450 -0.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -0.0069 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -0.5227 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 -2.0525 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -2.5790 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -2.0631 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -0.5333 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 7.7101 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4717 8.3451 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 7.7079 -1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 9.8024 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 10.5670 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 11.8986 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 11.8894 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 10.6242 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 13.4115 0.7731 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 3.7901 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 6.2445 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 6.0872 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 3.6324 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -0.3542 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -0.1754 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 -0.1476 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -2.3998 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -2.4200 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -3.6688 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 -2.2317 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -2.4104 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 -2.4382 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -0.1658 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 -0.1860 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 8.2224 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 10.2144 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 12.7675 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > ZINC01284916 $$$$ ZINC01314011 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 0.1529 4.2866 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 3.5446 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 4.1602 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 2.0764 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 1.3846 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 0.0188 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -0.6860 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -0.0023 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 1.3634 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -2.0776 -0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -2.7391 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -2.1232 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -4.1987 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -4.9952 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -6.3159 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -6.2783 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -4.9983 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -7.4500 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -8.3981 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -9.4938 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -9.6499 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -8.7121 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -7.6125 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -6.4372 1.8041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -8.9176 1.6927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 4.0456 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2955 5.3599 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 4.0127 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8525 1.9304 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -0.5155 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -0.5528 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 1.8928 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -2.5714 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -4.6634 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 -7.1992 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 -8.2759 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 -10.2297 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -10.5076 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01314011 $$$$ ZINC01385726 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 11.7959 6.2366 2.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4127 6.1996 2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 6.8402 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 6.8087 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8728 6.1322 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 5.4939 2.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3974 5.5249 2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5889 6.0988 0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 5.0124 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 4.0250 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 5.0215 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 6.0431 -0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 5.6561 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 4.3979 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 4.0321 0.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 3.6182 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 4.2158 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 3.4444 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 2.0785 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 1.4797 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 2.2468 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 -0.2352 -0.7892 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 4.1908 -0.1070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 6.4699 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8867 7.1043 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9671 5.3278 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5346 6.3043 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9567 7.3661 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6994 7.3092 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3336 4.9708 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5970 5.0250 3.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 6.8574 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 5.2825 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 1.4781 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 1.7797 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 7.0363 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 7.1581 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 5.8041 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC01385726 $$$$ ZINC01387296 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 0.0019 -0.0040 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 2.0582 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 1.3186 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 1.9609 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 3.3411 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 4.0868 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 3.4427 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 5.4825 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 6.1182 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 7.4652 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 8.1204 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 9.5067 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7615 9.5847 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 8.3423 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 7.5452 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5963 10.8098 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3455 11.8288 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 12.9712 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1566 13.0999 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4136 12.0911 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6392 10.9469 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 9.6822 2.0497 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 11.7015 -1.8246 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 10.5746 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 11.4218 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -0.3493 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.3813 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -0.3711 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 0.2396 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 1.3829 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 3.8407 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 4.0197 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 6.0023 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 5.5393 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 8.0441 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9286 13.7627 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7651 13.9921 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2214 12.1980 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 25 26 3 0 0 0 0 M END > ZINC01387296 $$$$ ZINC01393788 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -8.3485 -1.4895 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 -0.9115 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7057 -0.1943 0.0290 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7034 -1.2200 1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5276 0.9547 0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 0.4290 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 1.7899 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 2.2845 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 1.4107 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 0.0402 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 -0.4447 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -2.1511 -0.2268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3572 -1.0552 -0.2464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 1.9374 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 3.0030 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 3.1887 -0.3748 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 1.8403 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 1.3833 0.7766 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 1.3620 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 1.9983 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5589 1.5391 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 0.4581 3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -0.1255 3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 0.3335 2.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0794 -0.6961 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4871 -1.9204 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4852 -2.2637 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7997 -0.1373 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 -1.7049 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6722 2.4670 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 3.3473 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 3.5744 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 2.8369 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 2.0111 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 0.0761 3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -0.9667 3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC01393788 $$$$ ZINC01430641 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -1.1946 -4.9459 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -4.1699 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 -4.8359 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -4.1175 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 -2.7264 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -2.0643 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -2.7831 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 -2.1105 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.8907 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -0.4188 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 -0.1271 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -0.6669 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.0498 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 1.3033 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 1.8449 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 1.1366 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 3.4163 -1.8849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 2.1991 -0.5578 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 -4.8320 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4085 -4.2677 0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2517 -5.2645 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5296 -6.3886 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3478 -6.1263 0.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7541 -5.1631 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -5.0653 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -5.9275 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -4.4062 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 -5.9134 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 -2.1680 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 -0.9866 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -2.5213 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -1.6439 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -0.3669 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 1.5573 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1621 -5.2058 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1507 -5.9913 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0361 -4.2191 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC01430641 $$$$ ZINC01431329 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -1.2886 -0.7663 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.0001 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 1.3785 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 2.0868 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 1.3990 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 0.0210 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.6836 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 -2.0800 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -2.7440 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 -2.1317 0.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -4.2152 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -4.9217 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.2948 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 -6.9754 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 -6.2824 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.9062 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7873 -4.0374 1.5780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -8.7050 0.0134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 3.5700 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 4.3823 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 5.6023 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 5.5044 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 4.3375 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 6.8770 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 -0.9529 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -1.7164 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -0.1837 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 1.9092 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 1.9459 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -0.5121 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -2.5721 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -4.3930 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -6.8416 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -6.8186 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 7.1819 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 7.6602 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 6.7108 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC01431329 $$$$ ZINC01465092 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -0.8935 4.4694 -2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 4.5320 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 4.3184 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 4.4689 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 4.7631 0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 4.7905 -0.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 4.9866 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 4.8412 2.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 5.4078 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 5.7629 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1944 6.1611 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 6.1989 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 5.8421 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0738 5.4478 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 6.5851 -0.7670 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 4.3356 2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 3.9315 0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 2.1704 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 1.4464 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 0.0667 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -0.5954 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 0.1214 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 1.5017 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 2.2681 -0.0256 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7739 1.6813 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 3.4855 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0094 3.4521 -2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 5.1487 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 4.7622 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 5.7296 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0237 6.4400 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3867 5.8738 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 5.1706 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 5.3057 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 3.9827 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 3.6221 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 1.9628 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -0.4963 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -1.6749 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -0.3990 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01465092 $$$$ ZINC01466006 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 0.4540 1.4299 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -0.0672 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -0.8365 0.9478 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 -2.1422 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -2.6837 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -1.1995 -1.3459 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -4.0766 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -4.9454 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 -4.3973 -2.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -5.7127 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -6.7704 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -8.0678 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -8.3156 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -7.2659 -3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -5.9646 -3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -4.6469 -4.4861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 -3.0013 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -4.1861 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -4.9798 3.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -4.6078 4.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -3.4364 4.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 -2.6316 3.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -5.4668 5.4926 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5851 -5.1419 6.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -6.4986 5.4018 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4813 1.6814 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 1.8074 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 1.8836 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -3.7159 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -6.5782 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -8.8902 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -9.3315 -3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -7.4628 -4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -4.4796 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -5.8954 3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 -3.1510 5.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.7176 3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01466006 $$$$ ZINC01471318 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -0.8965 4.4561 -2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 4.5240 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 4.3136 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 4.4677 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 4.7614 0.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 4.7848 -0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 4.9877 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 4.8447 2.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 5.4095 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 5.4550 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2735 5.8448 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3328 6.2019 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 6.1640 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 5.7704 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8398 6.6985 -0.9267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 4.3386 2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 3.9261 0.0202 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 2.1649 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 1.4413 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.0615 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -0.6011 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 0.1155 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 1.4959 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 2.2620 -0.0246 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7717 1.6748 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 3.4795 -0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0136 3.4375 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 5.1338 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 4.7477 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 5.1811 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 5.8758 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 6.4429 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8943 5.7409 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 5.3097 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 3.9877 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 3.6249 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 1.9580 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -0.5014 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -1.6806 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.4052 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01471318 $$$$ ZINC01482494 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 7.2584 0.0614 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 -0.8590 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -0.0733 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -0.7372 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -1.9507 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 0.0028 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -0.6695 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -2.0501 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -2.7004 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.9744 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -0.6415 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 0.0161 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.3440 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 1.9283 0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 2.0679 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 1.3924 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6575 2.1246 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 2.9354 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3938 3.6156 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 3.4967 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 2.6953 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 2.0041 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 0.9937 -3.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4850 4.3570 -1.3523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 3.4789 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 4.5982 -0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -0.5378 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 0.6273 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 0.7505 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 -1.4248 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -1.5480 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -2.5961 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -3.7646 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -2.4796 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -0.0911 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 3.0290 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 4.2431 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 2.6068 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 25 26 3 0 0 0 0 M END > ZINC01482494 $$$$ ZINC01495591 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 -1.3915 3.6917 6.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 4.7292 5.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 5.9150 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 6.8428 5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 6.5710 4.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 5.4273 3.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 4.5171 4.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 5.1063 2.1926 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 3.4521 1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 2.3899 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 1.0938 2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 0.8520 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 1.9143 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 3.2103 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -0.4619 1.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.9475 -0.0297 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -2.3386 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -0.0058 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -0.7775 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 0.1304 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 0.2635 -3.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 -0.5112 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 -1.4191 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -1.5528 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -2.6983 0.2348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 8.1457 6.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 2.9545 6.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 3.1966 5.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 4.1738 7.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 6.1116 7.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2502 2.5779 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 0.2678 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 1.7265 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 4.0362 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -1.0881 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 0.7355 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 0.9727 -3.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 -0.4067 -3.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0205 -2.0239 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 8.0235 6.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 8.4387 6.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 8.9173 5.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC01495591 $$$$ ZINC01501603 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 -5.6800 -0.0252 7.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 -1.1170 7.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 -2.4516 6.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 -1.2390 8.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 -0.7578 5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -1.5419 5.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -0.8111 4.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.0961 3.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -0.1668 2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 1.0499 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 1.3373 3.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 0.4150 4.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8389 0.4157 5.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 1.1401 5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -0.4457 1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -1.5248 0.2934 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -2.6977 0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -1.5424 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -0.8541 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 -1.2372 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -0.7070 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 0.1985 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 0.5772 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 0.0508 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 0.8598 -3.3114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 0.0617 6.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3054 -0.2851 8.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 0.9256 7.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -3.2295 6.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 -2.7115 7.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 -2.3647 5.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -0.2882 8.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 -1.4989 9.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 -2.0169 8.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 -2.5254 5.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -2.0369 3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.7716 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 2.2812 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -0.0069 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -1.9475 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -1.0031 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 1.2844 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 0.3466 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC01501603 $$$$ ZINC01501604 -OEChem-08230709433D 46 48 0 0 0 0 0 0 0999 V2000 -4.0934 -0.8774 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 0.5827 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 1.3790 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 1.1743 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 0.6539 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 1.7883 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4019 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 2.1168 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 1.4336 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 0.0395 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.6736 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -0.4279 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 -1.3546 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 2.1437 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 1.6957 -1.0470 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 2.6127 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 0.2921 -0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 1.9626 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 3.1829 -3.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 3.3922 -4.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 2.3812 -5.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 1.1613 -4.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 0.9502 -3.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 0.0591 -5.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 0.5054 -6.6615 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -1.0524 -5.4991 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -0.2989 -4.6756 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 -1.2989 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1822 -0.9289 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 -1.4447 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 2.4192 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2789 1.3275 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 0.9575 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 0.6070 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 1.1228 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 2.2145 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 2.7952 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 3.1967 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -0.4857 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.7534 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 2.8983 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 3.9726 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 4.3453 -5.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 2.5445 -6.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -0.0045 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC01501604 $$$$ ZINC01509383 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 2.4617 4.3319 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 3.5619 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 4.1547 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 2.0883 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3733 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.6861 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.0267 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.4041 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -2.1660 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -2.7870 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -2.8250 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -4.2130 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -5.0353 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -6.3491 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -6.8643 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -5.3615 -0.0286 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -7.2532 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 -8.6353 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 -9.4721 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 -8.9410 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -7.5690 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -6.7236 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 -9.9992 -0.1203 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 4.1011 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 5.4009 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 4.0714 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.9008 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.5021 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 1.9553 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -2.3294 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7058 -7.8941 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -9.0506 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 -10.5431 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8525 -7.1596 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 -5.6534 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC01509383 $$$$ ZINC01510196 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 3.6571 14.2180 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 12.7324 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 12.2503 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 10.8881 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 10.0017 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 10.4814 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 11.8555 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 9.5338 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 9.9983 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 8.4614 -0.9317 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 7.3692 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 8.2293 -0.5097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 5.9836 -0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 5.2804 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 5.8593 -1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 3.8055 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 3.1375 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.7608 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 1.0419 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 1.6979 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 3.0743 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 0.9212 -1.7474 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0932 -0.2942 -1.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 1.4974 -1.9106 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5702 8.5180 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 14.6039 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 14.7097 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 14.4149 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 12.9404 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 10.5175 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 12.2328 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 11.0129 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 5.5216 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 3.6974 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 1.2429 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -0.0358 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 3.5849 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 8.1078 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 8.3353 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 8.0376 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01510196 $$$$ ZINC01510217 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -9.7489 -6.7837 1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8215 -6.1398 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3244 -6.8799 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4732 -6.2954 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -4.9680 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6121 -4.2189 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4701 -4.8132 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2311 -2.7931 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1866 -1.8447 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1767 -0.3717 0.6166 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 -1.1633 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 -2.4268 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 -0.5997 0.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 0.7294 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 1.4348 0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 1.3290 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 0.5219 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 1.0881 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 2.4527 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 3.2598 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 2.7065 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 3.7200 0.7953 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 0.2334 -0.2187 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5854 -0.9683 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 0.7324 -0.2850 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1948 -4.3311 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7802 -6.6635 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5149 -7.8452 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6226 -6.3083 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6024 -7.9179 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0887 -6.8777 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8587 -4.2364 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2554 -1.9551 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -1.1625 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 -0.5437 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 2.8897 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 4.3244 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1709 -4.3684 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -4.8716 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4873 -3.2926 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01510217 $$$$ ZINC01514695 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -3.5694 -0.9112 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 0.0455 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.7080 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3876 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.1181 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 1.4769 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 0.0638 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -0.6643 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -0.3354 -0.0390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 1.3417 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 2.0474 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 1.7841 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 3.1053 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 3.9088 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 3.5772 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7624 2.6570 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0667 3.1042 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3372 4.4618 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3030 5.3795 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9912 4.9462 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 6.0993 -0.0419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.7402 4.9333 -0.0809 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6534 4.1275 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9815 6.1272 -0.0772 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5405 -1.5346 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 -1.5441 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -0.3364 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 0.6689 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.6785 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.9029 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 3.1970 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -1.7438 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 1.1430 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5536 1.5974 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8797 2.3932 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5211 6.4373 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01514695 $$$$ ZINC01515848 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -0.0376 1.2098 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.8059 1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 1.4038 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 0.4543 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 0.0368 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 0.5729 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 0.1458 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 0.6859 2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1769 1.6859 3.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8312 2.1765 4.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 2.0630 3.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 1.5358 2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 1.9444 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1908 0.2653 2.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9381 0.8025 3.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4918 -0.0473 3.7454 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.9920 -1.0302 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7396 -0.6439 2.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7251 -1.9537 1.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0109 -2.3126 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3146 -2.3574 3.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5862 -2.7068 3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5549 -3.0230 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2527 -2.9846 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9841 -2.6301 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7969 -3.3692 3.2596 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.1309 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 1.6182 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 1.4256 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 0.0431 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 -0.7024 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -0.5933 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 2.6828 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6653 1.5384 4.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 -2.3513 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5582 -2.1147 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8240 -2.7378 4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0098 -3.2316 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7490 -2.5996 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC01515848 $$$$ ZINC01518111 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 8.6109 2.2144 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5605 3.4618 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 4.1375 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 3.5598 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 2.3027 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 1.6360 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 4.2773 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 5.4897 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 3.5200 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 4.1787 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 3.4731 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 2.0998 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 1.4401 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 2.1461 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.3421 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 1.9162 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 0.0163 -0.9965 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -0.6948 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -0.2591 -1.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -1.0659 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -2.3731 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 -2.3904 -1.4914 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 -3.4965 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 -3.0302 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 -1.6485 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 -0.5988 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5524 1.6899 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 3.9071 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 5.1111 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 1.8521 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 0.6622 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 5.2412 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.9824 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.3770 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 1.6366 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -0.4412 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 -3.7664 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -4.3575 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 -2.9686 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -3.7362 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -1.3875 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 -1.6732 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -0.4811 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 0.3531 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC01518111 $$$$ ZINC01518585 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 5.9124 -6.0252 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -5.0896 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -5.5956 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 -4.7430 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -3.3705 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 -2.8665 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -3.7282 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -1.3833 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -2.4496 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 -2.9464 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -1.4298 1.2176 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -0.3012 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -1.1381 0.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 1.0872 1.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 1.7631 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 1.1572 1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 3.2411 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 3.9409 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 5.3214 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 6.0111 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 5.3226 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 3.9429 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 3.2085 1.8336 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9754 3.4886 1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 2.3240 2.6709 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0962 6.1945 0.5698 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4139 -6.1561 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -6.9910 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 -5.6054 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -6.6595 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 -5.1387 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -3.3387 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -0.9125 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -1.2060 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.9587 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -3.9714 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 1.5708 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 3.4037 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 7.0910 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 5.8664 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01518585 $$$$ ZINC01518590 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 5.1569 -2.3457 3.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -2.9746 3.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -2.1873 3.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -2.7689 2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -4.1468 2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 -4.9292 3.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -4.3460 3.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -5.1197 4.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 -6.5235 4.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -1.9244 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -2.4740 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -1.0344 1.2003 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 0.1381 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -0.6311 1.8824 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 1.4980 1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 2.1009 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 1.4542 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 3.5485 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 4.2660 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 5.6168 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 6.2614 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 5.5565 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 4.2050 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 3.4527 -0.1793 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3648 3.5334 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 2.7530 0.7442 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4378 6.5102 0.2626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 -2.3234 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 -1.3284 4.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 -2.9304 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -1.1207 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -4.6011 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -5.9967 3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -6.9215 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -7.0226 4.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -6.6970 4.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -3.4946 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 2.0132 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 3.7649 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 7.3191 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 6.0653 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01518590 $$$$ ZINC01616395 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 5.9964 7.3222 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 5.9011 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 5.2484 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 3.8660 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 3.2003 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 3.9163 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 5.3058 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 5.9643 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 3.2050 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 3.9241 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 3.2296 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 1.8654 -0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -0.3137 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 1.2223 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 0.0080 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 1.8820 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 3.9430 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 4.9667 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 5.6299 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 5.2857 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 4.2755 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 3.5939 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 2.5970 1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 3.8159 2.2476 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 6.9016 -1.9948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 7.5777 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0086 7.7173 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 7.7555 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 3.3127 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 2.1259 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 5.8633 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 7.0387 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 4.9987 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 5.2379 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8989 5.8102 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 2.8951 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC01616395 $$$$ ZINC01656638 -OEChem-08230709433D 43 47 0 0 0 0 0 0 0999 V2000 -8.5178 7.5828 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5700 6.1548 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3820 5.4939 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 6.2220 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 5.5692 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 4.1641 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 3.4789 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 4.2058 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 3.5141 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 2.1163 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.3931 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 2.0680 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 1.3821 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1226 2.0705 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 3.4154 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3763 4.1079 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5505 3.4208 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1031 3.0852 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -0.3529 0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3892 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.0972 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 1.4158 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 0.0327 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.6752 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 5.6753 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 6.3369 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 6.2868 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 7.2861 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9856 7.9222 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9966 7.9321 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5315 7.9834 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 7.3015 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.0547 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 0.3133 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0366 2.5403 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3976 2.4615 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2966 3.9977 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1771 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 1.9635 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -0.4965 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -1.7551 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5577 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 28 1 0 0 0 0 5 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC01656638 $$$$ ZINC01735448 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -5.8632 11.4725 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 12.0904 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 11.0375 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 11.4161 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 12.5938 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 10.4016 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 10.7927 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 9.8465 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 8.4974 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 8.1042 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 9.0457 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 7.5400 0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 6.3141 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 5.8859 1.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 4.7233 1.7433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 3.8624 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 4.8574 0.7387 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 2.4751 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 1.8916 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 0.5963 3.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 -0.1250 3.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 0.4464 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 1.7425 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 2.4586 1.0594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 12.2629 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 10.7921 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 10.9224 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 12.7709 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 12.6405 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 11.8389 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 10.1479 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 7.0567 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 8.7404 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 7.7299 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 2.4514 3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 0.1439 3.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -1.1387 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -0.1218 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC01735448 $$$$ ZINC01747424 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -4.8326 6.3095 4.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 5.9534 5.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3085 6.5939 4.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6060 6.2717 4.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8473 5.3027 5.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 4.6514 6.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4818 4.9715 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3485 4.2784 6.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 4.2394 8.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 3.5508 8.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5498 3.1141 7.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 3.5454 6.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 3.2053 4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 3.5649 3.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 2.3819 4.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 1.9053 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 1.2026 3.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 1.3141 4.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0483 0.6553 4.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -0.1221 3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -0.2458 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 0.4084 2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4161 0.2871 1.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -0.5324 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 0.8129 6.2152 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 2.1709 6.3961 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 5.6780 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 7.3556 4.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 6.1525 5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1272 7.3511 3.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4345 6.7788 4.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 5.0562 6.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9837 3.8960 7.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 2.0439 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 1.9189 5.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -0.6346 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 -0.8535 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -1.5481 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -0.1304 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 -0.5435 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC01747424 $$$$ ZINC01791130 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.0550 -7.2123 -3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 -5.9338 -2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -4.9964 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -5.3025 -2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -4.3525 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -3.0937 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -2.7780 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 -3.7376 -1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -1.4266 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -0.4523 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.9081 -0.3739 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 0.0436 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 -1.1524 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 0.5084 -0.5609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 1.7804 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 2.5207 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 2.2767 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 2.1728 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3754 2.6373 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 3.2063 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 3.3126 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 2.8463 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 2.9546 2.2802 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1012 3.5614 3.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 2.4370 2.2390 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4446 3.7890 0.2571 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -7.0948 -3.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -7.6528 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -7.8644 -3.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -6.2859 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 -4.5957 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -2.3536 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -3.4993 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -0.4922 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -0.0823 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 1.7290 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 2.5572 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 3.7572 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01791130 $$$$ ZINC01791471 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -0.1678 -9.0400 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -8.6054 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 -7.2625 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 -6.8694 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 -7.8079 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -9.1360 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -9.5324 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -10.9554 0.7553 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1304 -11.7931 0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -11.2887 0.8320 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8837 -6.2626 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -6.5835 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -4.9950 -0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -4.0557 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -2.7783 -0.9886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 -2.0199 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -2.5674 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -4.2529 -0.6254 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 -0.5886 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -0.0684 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.2641 -2.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 2.0841 -2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 1.5745 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 0.2422 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -0.3966 0.6098 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 -8.9826 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -10.0663 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 -8.3853 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 -5.8329 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 -7.5051 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7023 -9.8667 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 -4.7389 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 -2.1087 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 -0.7072 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 1.6689 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 3.1264 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 2.2194 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01791471 $$$$ ZINC01806292 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -5.8473 -2.0911 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -2.7634 2.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -2.0268 2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -2.6189 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -1.8738 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -0.5249 1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 0.0682 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -0.6835 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 0.2793 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.1780 1.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.7927 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 1.9349 0.7913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0328 1.5497 1.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 3.0536 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 4.0935 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 2.9803 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3191 3.9521 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 3.6937 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 2.5206 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 2.2828 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 3.2067 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0308 4.3727 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 4.6221 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3410 2.8742 0.3866 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 1.2642 0.7199 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6418 -2.7918 2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 -1.2678 3.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0173 -1.7009 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -3.6641 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -2.3350 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 1.1142 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.2258 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 4.9151 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 1.8015 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 1.3757 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7391 5.0881 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 5.5312 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC01806292 $$$$ ZINC01806338 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -6.9615 -3.0784 2.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 -2.0943 2.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -2.7661 2.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -2.0291 2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -2.6207 2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 -1.8752 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -0.5262 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 0.0664 1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -0.6856 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 0.2785 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -0.1786 1.3318 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 0.7924 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 1.9345 0.7907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 1.5490 1.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 3.0533 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 4.0931 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 2.9806 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 3.9528 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 3.6949 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 2.5217 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5821 2.2839 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4835 3.2087 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 4.3756 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 4.6238 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8106 2.9717 0.3459 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 1.2645 0.7186 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9639 -3.9015 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7920 -3.4688 3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9229 -2.5659 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8441 -1.2712 3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0159 -1.7038 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -3.6660 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -2.3361 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 1.1125 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 -0.2280 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 4.9158 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 1.8028 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9430 1.3772 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 5.0911 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3244 5.5326 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC01806338 $$$$ ZINC01837502 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -3.8294 3.0088 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 3.7612 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 5.1029 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 5.7828 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 6.9859 0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 5.1364 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 3.8061 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 3.0654 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 1.6810 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 1.0419 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 1.7535 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 3.1412 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 3.5673 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 2.4457 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.3834 -0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 2.3966 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 3.4985 0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 3.4414 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 1.0959 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 -0.0515 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 -1.2607 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7655 -1.3341 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -0.1967 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6498 1.0164 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -2.8574 -0.6653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 4.9675 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 2.9879 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 1.9886 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5753 3.5056 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 5.6465 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 1.1174 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -0.0245 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 4.3073 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 0.0056 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -2.1508 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2047 -0.2595 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0604 1.9028 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 5.1438 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 5.0876 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 5.6837 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC01837502 $$$$ ZINC01876200 -OEChem-08230709433D 47 50 0 0 0 0 0 0 0999 V2000 0.3842 3.8359 2.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 4.3428 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 5.6160 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 5.6411 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 4.3359 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 3.5785 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 2.2040 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 1.7393 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.3735 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0387 -0.5399 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -0.1074 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 1.2807 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 1.7111 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 0.7918 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -0.5737 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -1.0273 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 3.8503 -2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 6.7653 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 7.9622 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 8.0543 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 7.0712 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 9.2444 0.6655 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 10.3180 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 10.3260 -1.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 9.1997 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 9.2073 -2.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 11.5774 -2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 11.8308 0.5314 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 3.9020 3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 4.4417 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 2.7975 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 6.4550 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 2.4432 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 0.0324 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -1.5959 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 2.7663 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 1.1257 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 -1.2825 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -2.0885 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 3.5450 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 4.6540 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 3.0008 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 6.6899 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 12.3759 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 11.4552 -3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 11.8320 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 11.3925 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC01876200 $$$$ ZINC01886792 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 6.4429 5.6051 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 4.6873 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 4.5742 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 3.6702 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 2.3694 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 1.5342 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 2.0237 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 3.3480 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 4.1649 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 5.4592 -1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 1.2163 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -0.0635 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 -0.6675 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.1254 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -0.3601 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -2.0868 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -2.7136 1.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 -4.0272 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -4.8179 2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -6.1403 2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -6.7659 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -6.0293 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -4.6934 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2796 -3.3901 0.3992 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -0.8718 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -1.2008 0.9732 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -0.1208 -0.9873 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -2.0441 -1.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 5.1896 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 5.6857 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 6.5938 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 3.6986 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 5.1028 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 5.5629 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 4.1587 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 1.9889 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 3.7401 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 5.5964 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -4.3654 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -6.7182 3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -7.8176 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 -6.5009 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC01886792 $$$$ ZINC01938349 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -6.9665 -0.7699 4.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 0.3004 4.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 0.7030 5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 1.6845 5.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 2.2677 4.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 1.8623 3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 0.8728 3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.4467 2.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 2.1367 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 1.6291 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 1.4661 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 1.0319 -2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4447 1.8799 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2160 2.2973 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0489 2.7294 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6957 1.8774 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1155 2.9911 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3456 2.9838 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1649 1.8724 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7513 0.7636 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5191 0.7637 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0693 -0.4441 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7140 1.8692 -3.0346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 1.2442 -0.2039 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 3.2333 4.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 -0.3084 4.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -1.4525 5.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 -1.3230 3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 0.2497 6.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 1.9963 6.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 0.5532 2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 3.0705 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4785 3.8605 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6707 3.8481 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3924 -0.1026 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3913 -0.3469 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5089 -1.3420 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9824 -0.5171 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 2.8943 4.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC01938349 $$$$ ZINC01960702 -OEChem-08230709433D 45 48 0 0 0 0 0 0 0999 V2000 0.7746 -6.3116 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -7.0675 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 -6.4564 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -5.0871 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -4.3253 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 -4.9422 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 -2.9383 -0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -2.1324 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 -2.6116 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -0.6358 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.0049 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.3524 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.0604 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 3.4251 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 4.1177 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 3.4090 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 2.0224 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 4.0859 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 5.4252 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 5.9913 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 6.2047 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 5.5863 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 6.3283 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 7.7790 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 8.3749 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 7.7037 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -4.3200 1.4924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -6.7922 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -8.1375 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -7.0495 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -4.3523 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -2.5573 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -0.3374 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -0.3328 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 1.5253 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 3.9686 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.4673 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 6.3096 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 5.8408 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 8.3456 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 7.8131 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 8.1894 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 9.4482 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 8.0247 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 7.9999 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01960702 $$$$ ZINC01962548 -OEChem-08230709433D 45 48 0 0 0 0 0 0 0999 V2000 -9.4518 -0.7738 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5391 -1.6193 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4991 -2.8734 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3680 -3.2861 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2757 -2.4468 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3134 -1.1876 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2080 -0.3349 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -0.8443 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 -2.0459 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 0.0791 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -0.6936 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -0.0096 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 1.3840 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.0867 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4020 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0034 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -0.7025 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -0.6544 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 0.0118 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.6197 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 1.4276 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 2.1369 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 3.6399 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 4.2125 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 3.5462 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 2.0798 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8701 -3.9311 -0.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.4852 0.2067 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4229 -1.2997 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3392 -4.2655 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3929 -2.7696 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 0.6227 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 0.6965 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8037 0.7190 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 1.9114 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 3.1664 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.7824 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 3.9963 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 3.9768 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 5.2895 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 4.0025 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 3.6117 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 4.0447 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 2.0191 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 1.5555 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01962548 $$$$ ZINC01962549 -OEChem-08230709433D 45 48 0 0 0 0 0 0 0999 V2000 -8.1839 2.8117 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 1.9917 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 2.4313 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 3.6910 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 4.5052 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 4.0654 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 6.0802 -1.0501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 1.6043 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 2.1420 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 3.3471 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.2461 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.0461 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3890 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0044 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -0.6801 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 0.0323 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 1.4378 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 2.1092 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 2.1157 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 1.4763 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 2.1315 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 0.0622 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -0.6733 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 -2.1767 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -2.7183 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -2.0270 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -0.5587 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0531 2.4714 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0830 1.0109 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 4.0341 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0484 4.7028 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 0.6439 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 0.6283 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.6057 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -0.5533 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -1.7600 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 3.1889 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -2.5383 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -2.5314 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -3.7948 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -2.5047 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 -2.0983 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 -2.5035 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 -0.4887 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -0.0194 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC01962549 $$$$ ZINC01962571 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 2.4933 1.0515 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 1.7872 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 2.9378 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 3.6115 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 3.1384 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 1.9828 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 1.3097 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -0.1352 -1.6987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 3.8224 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 3.1385 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 1.9257 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 3.8806 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 2.9426 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2527 3.4506 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4397 4.8231 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7213 5.3435 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8186 4.4668 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6121 3.0827 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 2.5867 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0857 0.8698 -0.4223 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.1678 5.0271 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3029 6.3788 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1593 7.1981 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2946 8.4086 -0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9252 6.6784 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3736 4.1285 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 0.3107 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.5514 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 1.7602 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 3.3076 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 4.5078 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 1.6099 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 4.7888 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 4.5014 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 4.5120 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 5.4859 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4534 2.4090 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2839 6.8247 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5854 3.9183 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1743 3.1942 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2332 4.6232 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC01962571 $$$$ ZINC01962616 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 6.6688 10.9637 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9507 11.4683 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0060 10.8057 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7809 9.6320 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 9.1206 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 9.7846 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 9.2691 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 7.9358 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 7.1824 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 7.3811 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 5.9531 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 5.2924 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 6.0132 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 5.3638 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 3.9645 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 3.2315 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 3.9072 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 1.8820 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 1.2144 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.0034 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 1.8846 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 3.2409 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 3.7376 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 2.5205 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 1.3377 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 8.8028 -1.1408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 11.4459 0.4364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 11.4840 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 12.3834 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 8.2057 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 9.8715 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 7.7283 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 7.7219 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 7.0929 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 5.9277 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 3.3555 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 4.5529 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 4.0640 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 2.5150 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 2.5042 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 0.5149 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 1.0051 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 22 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC01962616 $$$$ ZINC01979302 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -3.0752 3.4806 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 2.8990 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 3.7355 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 3.2055 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 1.8313 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 0.9943 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 1.5307 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -0.4976 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 1.2905 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 0.9184 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 0.9944 2.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 0.3981 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 0.4942 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 1.0611 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 1.2886 -1.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 0.0299 -1.7904 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 -0.0854 1.4341 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9986 0.7255 2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 2.0567 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 2.8565 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 2.3334 4.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 1.0085 3.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 0.1985 3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -1.1062 2.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 4.5210 3.5835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 3.6891 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 2.7677 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 4.4055 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 4.8042 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 3.8592 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 0.8803 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.9264 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 -0.9333 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -0.7124 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -0.9884 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 2.4671 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9236 2.9619 4.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5697 0.6037 4.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0738 -1.2575 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC01979302 $$$$ ZINC01979315 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -6.9691 -0.7672 4.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 0.3019 4.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 0.7045 5.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 1.6849 5.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 2.2674 4.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 1.8624 3.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 0.8733 3.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 2.4458 2.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 2.1354 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 1.6274 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 1.4653 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 1.0317 -2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 1.8788 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2163 2.2959 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 2.7274 1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6958 1.8765 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1133 2.9878 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3463 2.9828 -2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1651 1.8721 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7530 0.7634 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5179 0.7600 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9974 -0.6353 -0.0227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 1.2422 -0.2032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 3.2320 4.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9508 -0.3045 4.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8013 -1.4496 5.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9234 -1.3208 3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 0.2519 6.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 1.9964 6.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 0.5539 2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 3.0692 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4744 3.8554 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6713 3.8473 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1287 1.8710 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3946 -0.1025 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 2.8919 4.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 24 36 1 0 0 0 0 M END > ZINC01979315 $$$$ ZINC01979320 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -5.3592 7.1905 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 6.0593 2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 6.3028 3.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 5.2695 4.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 3.9855 4.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 3.7389 2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 4.7809 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 2.4458 2.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 2.1785 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 1.6644 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 1.5611 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 1.1423 -1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 2.0061 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 2.3891 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0989 2.8328 2.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0820 2.0575 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3688 1.6284 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6658 1.6801 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6792 2.1590 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3970 2.5878 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1015 2.5321 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6720 3.1883 0.7848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.0933 2.2144 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 1.2168 -0.3815 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 2.9684 4.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 7.6515 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 7.9340 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 6.8040 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 7.3031 4.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 5.4634 5.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 4.5930 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 1.7363 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5781 1.2542 -2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8889 1.3464 -3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8821 2.8623 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6009 1.2773 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6225 3.0398 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0792 2.3662 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 2.5122 5.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC01979320 $$$$ ZINC01979342 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 0.0256 1.2880 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.6014 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.6121 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 1.8988 3.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 2.1770 3.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 2.1669 2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 1.8828 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.4466 2.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 2.3139 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 3.2743 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 2.6628 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 3.2228 -1.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 1.3805 -0.7309 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 1.0907 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 0.0172 0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 0.4792 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1836 -0.2999 -1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5151 -1.1868 -2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7098 -1.2991 -3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5702 -0.5249 -3.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 0.3680 -2.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 1.3447 -3.0252 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7793 4.9100 1.0758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 2.4595 4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 2.4522 5.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 0.2137 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 1.6133 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.8103 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 1.3955 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 1.9062 4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 1.8777 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 2.7342 3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8135 -0.2125 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4046 -1.7930 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9715 -1.9934 -4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 -0.6149 -4.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 1.4642 6.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 3.1939 5.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 2.6927 6.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC01979342 $$$$ ZINC02065969 -OEChem-08230709433D 48 51 0 1 0 0 0 0 0999 V2000 1.1759 1.7827 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 1.7492 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 3.1382 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 3.8451 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.1655 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 3.8224 0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 3.0752 0.0545 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6027 2.1691 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 2.7044 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 3.4603 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 3.1209 3.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 2.0238 4.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 1.2671 3.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8799 1.6110 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 0.6664 0.3944 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 1.5976 5.7044 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 3.9299 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 5.1900 -0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 5.5628 -0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 4.5711 -1.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7348 3.5460 -1.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 2.2146 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 2.3190 -3.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8641 0.9285 -4.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2402 0.3536 -3.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 0.2492 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2456 1.6397 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 1.2536 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.1966 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 4.9251 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 3.7145 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 4.7923 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 4.3163 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 3.7119 4.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 0.4110 3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 1.5592 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4994 2.9744 -3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 2.7285 -3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 0.2731 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 1.0028 -5.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3405 -0.6370 -4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0162 1.0090 -4.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 -0.4062 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3667 -0.1603 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3498 1.5654 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0216 2.2951 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02065969 $$$$ ZINC02065970 -OEChem-08230709433D 48 51 0 1 0 0 0 0 0999 V2000 -0.1566 -2.8725 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 -2.2325 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -0.8589 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -0.1201 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -0.7667 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -2.1401 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 1.2692 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 2.0472 0.0931 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0109 1.5059 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 2.2614 -1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 2.1265 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 2.3173 -3.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 2.6545 -3.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 2.7951 -2.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 2.5985 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 2.7754 -0.2249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 2.9004 -5.5362 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 3.3819 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 3.9274 1.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 5.0661 1.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 5.2612 1.2324 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 4.2426 0.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 4.0590 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 4.1466 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 3.9549 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 5.0476 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 4.9600 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 5.1518 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -3.9468 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -2.8075 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -0.3597 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -0.1958 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 -2.6430 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 1.7192 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 1.8677 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 2.2074 -4.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 3.0587 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 3.0815 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 5.1241 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 3.3681 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 2.9773 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 4.0173 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 4.9110 -2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 6.0251 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 3.9825 -3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 5.7385 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 5.0893 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 6.1293 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02065970 $$$$ ZINC02084176 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 7.3479 4.9419 9.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 4.7576 7.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 5.2412 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8442 5.0760 5.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6993 4.4188 5.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 3.9383 6.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 4.1051 7.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 4.2381 3.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2433 4.6277 2.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 4.3970 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6516 4.7553 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 3.6835 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.3121 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 2.4396 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 2.2011 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0753 1.3795 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 0.7883 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 1.0276 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 1.8423 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.2936 2.6749 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -0.0193 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 1.1458 -2.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 1.7835 -3.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 3.4400 2.8296 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 5.8830 9.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 4.1170 9.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4187 4.9591 9.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9316 5.7495 7.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 5.4543 4.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 3.4331 5.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 3.7301 8.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 3.6597 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 2.6594 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 2.0235 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -0.9515 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 1.5138 -4.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 2.8648 -3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 1.4584 -3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC02084176 $$$$ ZINC02089333 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 13.2632 -3.9713 -1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8098 -3.5730 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4422 -2.2931 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1110 -1.9262 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 -2.8411 -1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5118 -4.1258 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8457 -4.4888 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3116 -6.0946 -0.7477 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 -2.4707 -1.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4430 -1.1611 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2338 -0.1288 -1.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7697 1.0882 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 2.0324 -0.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2997 1.2505 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 2.3655 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 2.3139 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 1.2602 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 1.2168 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.2220 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 3.2666 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 3.3179 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 4.4538 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 1.9500 -2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 0.5613 -2.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 0.3184 -2.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 -0.4373 -1.3564 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5211 -4.3779 -2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8811 -3.0969 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4385 -4.7272 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1970 -1.5808 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8247 -0.9276 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7595 -4.8404 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -3.1403 -1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 3.2908 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 0.4834 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 4.0418 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 5.2692 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 4.8065 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 4.1075 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.0682 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 0.3906 -3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02089333 $$$$ ZINC02092107 -OEChem-08230709433D 46 49 0 0 0 0 0 0 0999 V2000 -5.6925 0.4388 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 1.8352 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 2.9827 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 4.0321 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 3.6211 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 2.2113 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 1.4946 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.1835 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 1.4583 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 2.1805 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 3.5904 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 4.2257 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 4.2499 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 3.5937 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 4.2988 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.4786 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 1.2502 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 0.5483 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 0.2592 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 0.2418 -2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -0.3257 -2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -1.2031 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 -1.7659 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 -1.4478 -2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2448 -0.5700 -3.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -0.0072 -3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 0.8509 -4.6621 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -0.0483 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.1090 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 -0.2359 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 0.4334 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8927 3.0552 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 0.4147 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 5.3787 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 2.0937 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 0.5186 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 0.6352 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 2.2102 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 0.4143 -3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -1.4491 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 -2.4517 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 -1.8858 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -0.3233 -4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.4187 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.4274 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -0.3885 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02092107 $$$$ ZINC02095893 -OEChem-08230709433D 46 49 0 0 0 0 0 0 0999 V2000 -0.0465 0.9707 -5.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -0.4195 -5.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -1.5743 -5.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 -2.6146 -4.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.1897 -3.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -0.7801 -3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -0.0507 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.7264 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.0125 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.6973 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -2.1077 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -2.7317 2.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 -2.7797 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.1363 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -2.8543 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.0190 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 0.2479 2.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 0.9641 4.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 1.2622 4.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 1.2735 4.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 1.8514 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 1.5400 7.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 2.1067 8.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 2.9936 8.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 3.3099 7.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 2.7410 6.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 3.5508 9.8968 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.5193 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 1.2966 -5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 1.6540 -4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 0.9670 -6.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -1.6585 -6.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.0290 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -3.9339 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -0.5865 3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 0.9794 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.8534 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -0.7126 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 1.0959 4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 0.8518 6.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 1.8610 9.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 4.0016 8.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 2.9877 5.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 1.8922 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 1.8877 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 1.8679 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02095893 $$$$ ZINC02096271 -OEChem-08230709433D 46 49 0 0 0 0 0 0 0999 V2000 -0.0462 0.9708 -5.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 -0.4194 -5.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -1.5741 -5.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -2.6145 -4.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.1896 -3.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -0.7801 -3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -0.0507 -2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.7264 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.0124 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.6974 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 -2.1078 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -2.7318 2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 -2.7797 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -2.1363 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -2.8542 -2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.0189 2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 0.2488 2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 0.9651 4.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 1.2623 4.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 1.2753 4.8705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 1.8528 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 1.5421 7.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 2.1092 8.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 2.9940 8.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 3.3106 7.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 2.7415 6.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 4.1757 8.1151 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 1.5193 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 1.2968 -5.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 1.6541 -4.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 0.9671 -6.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -1.6583 -6.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.0290 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -3.9339 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -0.5870 3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 0.9790 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 0.8547 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -0.7113 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 1.0982 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 0.8546 6.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 1.8645 9.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 3.4393 9.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7887 2.9880 5.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 1.8921 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 1.8877 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 1.8679 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02096271 $$$$ ZINC02153479 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -3.6629 5.5073 4.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 5.6850 4.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 6.4152 3.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 5.7080 2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 6.3845 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 5.6476 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 6.3845 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 7.7852 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 8.4258 -1.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 8.4402 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 7.7890 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 8.4933 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 7.8070 3.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 8.4972 4.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 9.9229 4.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 4.1735 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 3.5097 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 2.0912 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 1.3864 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 0.0206 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 -0.6771 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3865 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 2.0429 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 3.3851 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 3.9486 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -0.9267 -0.0392 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 4.9308 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 4.9792 5.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 6.4855 4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 4.7069 4.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 6.2616 5.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 4.6286 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 5.8844 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 9.5728 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 10.2287 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 10.3493 5.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 10.2782 4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 4.0606 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 1.9227 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -1.7571 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC02153479 $$$$ ZINC02168131 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 3.8890 2.1068 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 1.3508 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 1.5046 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 0.8159 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 -0.0386 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -0.1890 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 0.5062 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 0.3449 3.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -0.7254 0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -0.4713 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 0.5257 2.1968 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 0.6414 2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 1.5160 3.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -0.3378 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 -0.4524 3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4752 -1.4934 2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 -2.7010 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 -3.6762 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2093 -3.4613 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7192 -2.2713 2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8632 -1.2818 2.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3639 -0.1129 3.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2156 -5.1768 1.0948 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -1.3290 1.3176 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 1.4669 2.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 1.5096 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 3.0490 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0227 2.3086 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 2.1653 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 0.9335 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -0.8482 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 -0.4733 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 1.2680 3.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 0.1234 4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 0.2223 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 -2.8704 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8818 -4.2292 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7872 -2.1124 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4751 0.5707 2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 1.6765 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 2.3940 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 1.0307 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02168131 $$$$ ZINC02187933 -OEChem-08230709433D 40 43 0 1 0 0 0 0 0999 V2000 -7.9323 -2.1929 -2.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1957 -2.9428 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -2.2924 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -3.1794 -0.1028 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 -2.2463 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -2.5842 0.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -1.8815 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -0.7947 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -0.5090 -0.8594 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -1.2178 -0.8646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3852 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 2.0876 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.4162 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.0337 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -0.6836 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0818 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -2.7690 1.2176 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5742 -3.8130 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -2.1814 1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 -2.7057 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 -3.6222 3.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -3.1685 3.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 -1.9963 3.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -1.7213 2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -0.9198 4.0244 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.9044 -2.6563 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0717 -1.1526 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3455 -2.2357 -3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0563 -3.9831 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7825 -2.9000 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 -1.2521 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 -2.3351 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9141 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 3.1675 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 1.9755 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 -0.4846 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -2.5858 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -4.5316 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -3.6648 4.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > ZINC02187933 $$$$ ZINC02188955 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 1.9655 14.7251 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 14.0462 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 14.1475 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 14.7391 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 12.5953 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 12.2564 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 10.9302 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 9.9290 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 10.2779 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 11.6080 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 8.5061 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 8.2053 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 7.5419 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 6.2051 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 5.6589 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 4.4088 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 3.5648 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 4.7269 0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 2.0866 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3752 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -0.6832 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.0146 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 1.3957 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 2.2705 -0.0219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 14.2315 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 15.7746 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 14.6530 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 13.6638 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 15.1970 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 13.6539 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 14.6669 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 15.7885 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 14.2554 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 13.0319 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 10.6670 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 9.5082 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 11.8793 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 7.7819 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9035 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5554 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2162 -1.7632 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -0.5215 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02188955 $$$$ ZINC02188960 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 1.9671 14.7256 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 14.0461 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 14.1474 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 14.7384 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 12.5952 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 12.2564 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 10.9302 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 9.9290 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 10.2778 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 11.6079 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 8.5060 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 8.2053 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 7.5418 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 6.2051 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 5.6589 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 4.4088 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 3.5647 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 4.7268 0.0106 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 2.0866 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3752 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6831 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.0150 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 1.3958 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 2.3487 -0.0232 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 14.2324 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 15.7751 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 14.6535 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 13.6633 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 15.1968 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 13.6542 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 14.6663 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 15.7879 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 14.2544 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 13.0319 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 10.6670 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 9.5080 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1195 11.8791 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 7.7818 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9036 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5554 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -1.7630 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3393 -0.5210 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02188960 $$$$ ZINC02207514 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -2.4770 1.2399 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 1.9752 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 1.6335 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 2.2986 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 3.3221 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 3.6653 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 2.9920 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 4.0385 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 3.5213 0.6977 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 4.4208 0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 5.5591 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 5.3933 0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 6.4484 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 6.3481 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 7.7350 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 8.9418 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 10.1398 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 10.1460 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 11.2716 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 12.3982 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 12.4028 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 11.2824 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 13.9489 -2.1366 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 7.2769 -0.2151 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.7468 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 1.2231 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 0.2181 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 0.8414 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 2.0279 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 4.4558 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 3.2562 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 9.0215 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 9.2697 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 11.2762 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 13.2785 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 11.2870 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02207514 $$$$ ZINC02212007 -OEChem-08230709433D 45 48 0 1 0 0 0 0 0999 V2000 -3.7617 2.5929 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 3.3598 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 2.6864 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.3166 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.6335 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 1.3157 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 2.6817 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 3.3684 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.5690 -0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1252 -0.4894 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 1.1247 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 0.5024 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 -0.0820 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -0.6421 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0148 -0.6010 -1.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -0.0413 -2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 0.5000 -2.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1729 -0.0219 -3.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -0.4805 -3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3210 -0.2919 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6235 -0.7499 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1079 -1.3870 -3.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2875 -1.5717 -4.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9826 -1.1203 -4.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7479 -1.9552 -3.7347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -0.1068 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -0.7790 2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 0.7398 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 2.1091 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 1.8342 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 3.2504 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 0.7840 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -0.4335 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 3.2123 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 4.4355 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 0.9165 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 2.2033 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8172 -1.0976 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7561 0.3097 -4.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9448 0.2093 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2659 -0.6071 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6680 -2.0695 -5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -1.2643 -5.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 1.7039 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 0.4013 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02212007 $$$$ ZINC02212028 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 1.8690 -4.3604 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -3.1826 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 -2.2467 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 -1.0688 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.1470 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -0.4066 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 1.7661 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 3.1462 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 3.9449 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 3.3751 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 1.9846 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.1823 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 1.7228 -0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 2.8519 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 3.8774 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0088 2.9814 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8122 1.8445 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 1.9697 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7695 3.2233 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9742 4.3568 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 4.2403 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7771 6.0604 -0.4567 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1225 3.3417 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -5.0272 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -3.9881 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -4.9052 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -3.5549 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -2.6378 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -1.8743 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.7915 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.4412 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.5240 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2148 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 3.5935 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 5.0141 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.1116 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 0.8689 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 1.0913 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 5.1214 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5188 3.2865 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02212028 $$$$ ZINC02212864 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 4.2915 3.8554 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5363 3.3604 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 1.8457 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.0577 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4908 -0.3790 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -1.1381 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -2.4939 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 -3.0956 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -4.4658 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -5.2468 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -4.6583 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -3.2889 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -6.9718 -0.4614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.9798 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 0.9000 -0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 1.7992 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.0765 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 1.7606 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 3.1443 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 3.8719 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 3.1687 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 4.0100 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 5.2925 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 6.2719 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3064 5.2935 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 6.2568 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 3.8649 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 4.9387 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 3.3914 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 3.5889 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -2.4882 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 -4.9316 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -5.2736 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -2.8314 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0034 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 1.2006 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 3.6557 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 3.6053 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 3.4011 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 4.9477 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 14 15 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > ZINC02212864 $$$$ ZINC02223560 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -0.2440 -3.0834 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -2.2467 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -3.1157 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -1.0688 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.1470 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -0.4066 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.7661 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 3.1462 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 3.9448 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 3.3751 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 1.9845 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.1822 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 1.7227 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 2.8518 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 3.8773 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0088 2.9813 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8122 1.8444 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 1.9695 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7696 3.2231 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9742 4.3566 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6004 4.2401 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7772 6.0602 -0.4565 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1226 3.3415 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -3.9225 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -2.4643 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -3.4594 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.8707 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -2.5196 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -3.9548 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -3.4917 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.4412 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.5240 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2148 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 3.5935 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 5.0141 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.1115 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 0.8687 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 1.0911 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 5.1212 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5189 3.2862 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02223560 $$$$ ZINC02230305 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -7.4855 5.5707 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 6.0730 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 6.2937 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 6.7446 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 6.9692 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 7.4221 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 7.6626 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 7.4374 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 6.9797 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 7.6873 -2.4409 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1032 7.4897 -3.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 8.0906 -2.4454 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2300 8.1276 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 7.3676 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 8.2034 0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 9.4145 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 9.4281 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 10.8573 0.0601 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 5.8938 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 5.2714 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 3.9122 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 3.1670 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.7639 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 1.7466 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 3.1065 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 3.8521 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 5.1875 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4694 4.6363 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9473 5.4025 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 6.3155 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 5.3283 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0696 7.0074 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 6.7860 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 7.5926 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 6.8045 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 11.0609 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 5.8699 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 3.4173 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 1.2323 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 1.1786 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 3.6114 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC02230305 $$$$ ZINC02239526 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 0.9188 -2.2467 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -1.0687 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -1.5913 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -0.3039 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -0.1471 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -0.4068 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 1.7660 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 3.1461 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 3.9446 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 3.3747 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 1.9841 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 1.1820 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 1.7222 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 2.8512 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 3.8768 -0.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 2.9805 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 1.8435 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1844 1.9684 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7699 3.2220 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9746 4.3556 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 4.2393 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7778 6.0592 -0.4556 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1228 3.3402 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -2.7916 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -2.9133 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -1.8744 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -0.7521 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -2.2579 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -2.1362 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 0.0684 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -0.9705 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.5353 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2149 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 3.5935 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 5.0139 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 0.1113 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 0.8679 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 1.0900 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9832 5.1205 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5192 3.2850 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02239526 $$$$ ZINC02278211 -OEChem-08230709433D 41 45 0 0 0 0 0 0 0999 V2000 3.4412 3.6481 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 2.2107 0.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 1.4584 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 2.0518 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 1.3799 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -0.0001 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 -0.6522 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 0.0171 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.9567 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -2.0404 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.9782 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 -2.8283 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -4.1973 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -4.9835 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -4.4260 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -3.0822 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -2.2567 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.8153 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -0.3439 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 2.0742 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 1.9685 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 1.2650 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.1675 3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 1.7592 3.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 2.4558 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3277 2.5618 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 1.6280 4.6758 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 4.0694 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 4.1347 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 3.8097 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 1.7878 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 3.1132 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -4.6380 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -6.0410 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -5.0547 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -2.6621 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 2.6357 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 0.7990 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 0.6248 4.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1435 2.9171 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 3.1058 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC02278211 $$$$ ZINC02281066 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 7.4506 -0.3646 2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 0.1003 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -0.8215 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 -0.3885 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 0.9786 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 1.8933 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 1.4516 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9455 2.4447 1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 1.1164 0.9472 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 2.1289 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 3.2793 0.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 1.8035 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 2.6301 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 2.0999 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 0.8733 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 0.3848 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 1.0957 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 2.3054 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 2.8169 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 4.0046 -1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 3.2643 -1.8178 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 0.0264 0.5321 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -0.1640 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -1.0332 1.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0197 -0.5762 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9538 0.4152 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -1.2692 2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -1.8728 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 2.9468 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4510 2.5850 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5395 3.3976 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6569 2.0699 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 3.6775 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 0.3134 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -0.5591 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0293 0.7022 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 3.9272 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC02281066 $$$$ ZINC02282307 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -1.2202 2.1948 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 1.4509 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 0.0732 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -0.6149 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 0.1073 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 1.4908 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 2.1585 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 3.6650 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -0.8343 0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 -0.7955 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 0.2642 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 -2.0741 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 -2.3080 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 -3.6765 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 -4.6787 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 -5.9616 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3995 -6.2642 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1625 -5.2847 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 -3.9905 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4258 -3.0291 -1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -7.3149 1.5461 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -3.2377 0.2188 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 -2.0590 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -1.9334 0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 2.3540 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 3.1580 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 1.6105 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -0.4718 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 2.0456 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 4.0081 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 4.0523 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 4.0244 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 -1.4870 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -4.4472 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7804 -7.2722 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1358 -5.5296 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0136 -2.5539 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC02282307 $$$$ ZINC02286378 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -6.1566 6.3907 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 5.3427 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 4.6989 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 5.2399 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 4.6521 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 3.5172 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3857 2.9801 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 3.5688 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 2.9186 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 3.5610 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 4.6474 -0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 2.9089 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 3.5048 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 2.7647 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 3.2029 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 2.4949 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 1.3624 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 0.9252 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 1.6155 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 1.0640 -2.2042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 4.6268 1.5765 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 1.5908 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 0.9909 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 1.0711 0.8348 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.7189 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 1.1924 0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1197 6.8564 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4487 7.1519 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7812 5.9106 -3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0335 4.5816 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7010 5.8229 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 6.1227 0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 5.0750 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 2.1000 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 3.1485 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 4.5170 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 2.8277 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 0.8160 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 0.0406 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 0.2063 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC02286378 $$$$ ZINC02286928 -OEChem-08230709433D 36 37 0 0 0 0 0 0 0999 V2000 -0.7473 1.7648 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 1.2167 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 1.6323 1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 1.2269 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 0.4444 2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 0.0332 3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 0.4093 4.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 1.1855 4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 1.5968 3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 2.3619 3.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 1.7333 3.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 0.5229 3.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 2.4467 3.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 1.7886 3.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4579 2.4122 2.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6678 1.7594 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8306 0.4890 2.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 -0.1332 3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5648 0.5141 3.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9871 -1.7271 4.0696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.3547 -0.3264 2.5997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -0.7949 3.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -1.1197 2.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 1.3834 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 2.8537 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 1.4478 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.1278 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 1.5981 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 0.1535 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 0.0904 5.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 1.4749 5.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 3.4161 3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 3.4054 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 2.2426 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 0.0289 4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 -1.1145 4.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02286928 $$$$ ZINC02302610 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 -4.2610 -4.6468 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 -3.7608 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 -3.0011 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -4.6334 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -2.7770 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -3.2363 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -2.3410 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -0.9692 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -0.5125 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -1.4184 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -0.2178 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 0.7318 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 2.0014 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7862 0.0119 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 3.1648 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 3.0926 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 2.0087 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 4.3304 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 5.5772 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 6.7288 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 6.6520 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 5.4215 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 4.2594 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 2.7151 -0.0495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -4.0252 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 -5.3584 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -5.1880 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 -2.3699 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 -3.7127 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 -2.3794 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -5.1746 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 -5.3450 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3523 -4.0022 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -4.2981 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -2.7008 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 0.5477 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 -1.0664 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 4.0296 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 5.6394 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3086 7.6934 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 7.5575 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8856 5.3689 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02302610 $$$$ ZINC02314253 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 9.0547 9.0003 -2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2183 7.5922 -2.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1605 6.8023 -2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 5.4252 -2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1814 4.6208 -2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 5.1916 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 6.5749 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 7.3737 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 4.3292 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 2.9919 -1.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 2.5580 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 3.6130 -0.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 4.7520 -1.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 3.3746 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 4.2842 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.9744 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4649 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 0.0370 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -0.7190 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -2.0579 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -2.6566 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -1.9180 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -0.5769 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 0.3470 1.6805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 1.1277 -0.9921 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2284 9.3521 -3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 9.2099 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9710 9.5129 -2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1653 4.9836 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 3.5497 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 7.0203 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 8.4451 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 2.1100 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -0.2544 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -2.6422 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -3.7064 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 -2.3927 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02314253 $$$$ ZINC02314735 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -4.5313 4.4873 1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 4.7552 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 5.2342 2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 4.3829 2.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 4.8259 3.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 3.8133 4.6207 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 6.5932 3.9995 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 6.8817 2.6427 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 2.9358 2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 1.9801 3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 0.6598 2.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 0.2718 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 1.2060 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 2.5544 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 3.5147 0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 3.3111 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 4.1697 -1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 2.0440 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 1.4854 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 0.2992 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -0.3307 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 0.2206 -2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 1.4032 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -1.6003 -3.1671 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9185 -2.2026 -4.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 -2.1277 -2.8210 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4230 5.8226 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 5.4060 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2761 4.1426 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 3.7225 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 2.2808 4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -0.0873 3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -0.7765 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 0.8901 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 1.9786 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 -0.1365 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -0.2762 -3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 1.8321 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 5.8727 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 5.5651 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 6.7906 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02314735 $$$$ ZINC02319212 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 2.2518 0.9050 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 1.6670 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.1994 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 1.8950 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 3.0679 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 3.5341 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 2.8314 2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 3.8152 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 5.1165 0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 5.4345 0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 4.3580 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 3.2612 0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 2.0421 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 1.0419 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8000 1.9540 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5656 0.8569 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 0.9946 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6729 2.1336 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0376 2.2576 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7651 1.2539 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1277 0.1213 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7629 -0.0151 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6381 1.4311 -0.9545 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.2539 3.6823 -0.1308 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 1.2672 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 1.0534 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -0.1567 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.2901 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 1.5312 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 4.4430 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 3.1911 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1048 -0.1170 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1077 2.9150 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5417 3.1376 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7018 -0.6570 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2673 -0.8985 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02319212 $$$$ ZINC02319837 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 2.2520 0.9064 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 1.6681 1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 1.1998 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 1.8950 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 3.0684 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.5353 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.8327 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 3.8156 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 5.1169 0.7694 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 5.4348 0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 4.3582 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 3.2614 0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 2.0423 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 1.0421 0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 1.9539 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 0.8566 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0203 0.9943 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6728 2.1335 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0373 2.2575 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7646 1.2535 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1266 0.1205 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7621 -0.0157 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4839 1.4161 -0.9440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2537 3.6822 -0.1336 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 1.2685 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.0554 2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 -0.1554 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 0.2903 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 1.5306 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 4.4445 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 3.1927 2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -0.1173 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1078 2.9149 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5416 3.1376 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7003 -0.6580 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2661 -0.8992 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02319837 $$$$ ZINC02325983 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 9.0780 3.2903 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 2.9999 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 4.0425 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 3.7713 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 2.4411 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 1.4038 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 1.6861 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1574 0.5591 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 2.4730 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 3.8087 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 4.5587 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 3.8326 0.0016 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 2.0667 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3968 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 -0.7181 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 -0.0411 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -0.7506 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -2.1343 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 -2.8114 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -2.1079 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -3.1020 0.0349 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 1.5690 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 0.3755 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4449 3.3550 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6008 2.4897 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2579 4.2363 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 5.0637 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.3789 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4088 0.2824 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7279 -0.3010 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0590 0.8806 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 1.0387 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -0.2252 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -3.8913 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -2.6369 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC02325983 $$$$ ZINC02330468 -OEChem-08230709433D 47 51 0 1 0 0 0 0 0999 V2000 0.0022 1.5140 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.0158 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -0.5933 -1.4563 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -2.3497 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -3.0389 -0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -4.3194 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -4.4794 -1.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -3.1958 -2.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 -5.7682 -2.3305 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6460 -5.9984 -3.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -6.8590 -1.2516 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1261 -6.7968 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -8.2110 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -8.7580 -2.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 -8.8738 -2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -8.9296 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -7.5566 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -6.6546 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -5.3955 0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -5.7049 -2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 -5.3266 -2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -5.2626 -2.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -5.5765 -3.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -5.9712 -4.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -6.0415 -4.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -6.4421 -5.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -6.7612 -6.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -6.6975 -6.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -6.3033 -6.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 1.8885 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5242 1.8824 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 1.8611 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -0.3841 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.3902 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 -9.7954 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 -8.2909 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 -9.6129 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 -9.2804 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -7.3002 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -5.2888 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -5.0727 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -4.9598 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -5.5219 -4.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -6.4961 -4.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -7.0687 -7.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -6.9564 -7.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 -6.2579 -6.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC02330468 $$$$ ZINC02334079 -OEChem-08230709433D 43 46 0 1 0 0 0 0 0999 V2000 -2.7593 -2.5341 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -1.7992 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -2.3528 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -0.3736 0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9839 -0.2608 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 0.6130 1.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5755 0.1517 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 1.8266 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 1.4830 0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5440 1.8515 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5417 -0.4507 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -1.4991 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -1.8801 -3.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -1.2179 -3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 -0.1683 -2.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 0.2226 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 1.3330 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 1.9722 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 1.9652 2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 2.0722 3.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 3.0604 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 4.0126 0.9328 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 1.0409 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 1.6973 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 2.0846 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8322 1.8263 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 1.1753 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 0.7817 2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 0.1448 3.4922 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5289 2.9750 -1.4670 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1184 -2.5788 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 -3.5445 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -2.0065 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -2.0204 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -2.7004 -3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -1.5235 -4.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 0.3457 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 1.6184 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 2.7921 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 1.9038 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 2.1332 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0994 0.9731 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 3 0 0 0 0 22 23 3 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 M END > ZINC02334079 $$$$ ZINC02335860 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -0.7094 -1.2536 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -0.4383 2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 -0.1761 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 0.5674 3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.0610 4.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 0.8046 4.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 0.0503 3.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 1.3329 5.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.1521 5.5183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 1.7498 6.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 2.3508 7.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 2.0551 6.4162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 3.0219 8.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 3.5721 8.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 3.0698 8.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 3.6716 9.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 3.4479 10.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 2.4785 9.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 2.2781 10.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 3.0247 11.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 3.9825 11.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 4.1989 11.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 4.9124 13.0316 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 2.1194 7.6068 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -2.3087 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -0.9347 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -1.1073 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -0.5570 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 0.7656 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 1.6447 5.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -0.1518 3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 4.3149 10.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 1.8916 8.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 1.5332 9.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6526 2.8593 11.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 4.9459 11.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02335860 $$$$ ZINC02337365 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -0.7088 -1.2538 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -0.4384 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -0.1762 2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 0.5673 3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 1.0610 4.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 0.8046 4.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 0.0502 3.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 1.3330 5.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 1.1522 5.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 1.7499 6.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 2.3509 7.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.0551 6.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 3.0227 8.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 3.5729 8.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 3.0712 8.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 3.6740 9.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 3.4508 10.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 2.4810 9.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 2.2808 10.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 3.0285 11.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 3.9865 11.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 4.2026 11.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 5.0003 13.1443 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 2.1199 7.6072 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 -2.3088 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -0.9348 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -1.1074 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -0.5571 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 0.7655 3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 1.6447 5.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -0.1518 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 4.3176 10.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 1.8936 8.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 1.5357 9.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6529 2.8636 11.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 4.9502 11.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02337365 $$$$ ZINC02351770 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 0.5166 5.7179 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 4.2908 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 3.7355 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 4.5452 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 3.9791 2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 2.6030 2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 1.7848 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 2.3450 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 1.4704 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 0.1289 1.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -0.3162 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 0.7353 0.7763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 1.8847 1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 0.4853 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 1.3906 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.9229 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 -1.4441 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -2.8922 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 -3.7139 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -5.0718 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -5.6227 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 -4.8165 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -3.4559 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1977 -5.5192 -1.0138 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -1.7594 0.7152 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 6.0293 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 6.1155 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 6.0974 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 5.6197 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 4.6133 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 2.1679 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 0.7115 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 -0.7948 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -3.2854 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9053 -5.7071 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -6.6869 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 -2.8281 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02351770 $$$$ ZINC02356237 -OEChem-08230709433D 46 50 0 1 0 0 0 0 0999 V2000 4.8543 8.5729 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 7.7413 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 8.2561 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 6.2672 -0.5955 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5640 5.7364 -1.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8472 6.4359 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 5.4406 -0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4013 6.1788 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 4.0312 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 3.8073 1.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 2.9272 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 1.6065 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 0.5772 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 0.8475 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 2.1537 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 3.1930 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 -0.4559 -1.3988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 4.6206 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 4.3070 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 5.0110 -3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 4.6802 -5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 3.6518 -5.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 2.9480 -5.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 3.2602 -4.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 2.5552 -4.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.8837 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 3.9176 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 4.2135 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 5.5308 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 6.0830 -0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 8.5337 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 9.6067 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 8.1833 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 6.3712 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 7.1250 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 5.5662 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 1.3940 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -0.4429 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 2.3573 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 4.2101 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 5.8101 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 5.2231 -5.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 3.4095 -6.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 2.1533 -6.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 1.7544 -4.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 2.3381 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 M END > ZINC02356237 $$$$ ZINC02361787 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 0.5169 5.7182 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 4.2911 1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 3.7359 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 4.5457 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 3.9796 2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 2.6035 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 1.7853 2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 2.3454 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 1.4708 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 0.1292 1.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -0.3159 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.7354 0.7765 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 1.8849 1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 0.4854 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 1.3907 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 -0.9228 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 -1.4442 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 -2.8922 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -3.7137 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -5.0716 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 -5.6224 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -4.8163 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 -3.4560 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -5.5818 -1.0685 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -1.7592 0.7155 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 6.0295 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 6.1158 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 6.0979 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 5.6201 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 4.6139 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 2.1685 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2436 0.7119 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 -0.7949 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -3.2853 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -5.7071 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -6.6865 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2764 -2.8283 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02361787 $$$$ ZINC02369680 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -0.0329 2.2549 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 2.7118 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 2.5957 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 2.0592 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 1.9368 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 2.3578 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 2.8992 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 3.0224 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 3.6029 2.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 4.0442 3.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 4.4889 4.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 4.3513 4.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 3.7616 2.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 4.7543 4.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 4.6512 4.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 5.3262 6.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 5.8047 7.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 6.4869 8.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8037 6.8091 8.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 7.4443 9.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 7.7744 10.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 7.4635 10.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 6.8232 9.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 8.5811 12.0627 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 5.2203 6.3314 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 1.1945 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 2.4046 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 2.8169 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 1.7326 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 1.5144 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 2.2627 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8209 3.2266 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 5.6838 7.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 6.5564 7.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 7.6896 9.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 7.7234 11.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 6.5813 9.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02369680 $$$$ ZINC02376792 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -0.9673 2.4840 -2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 3.4912 -3.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 3.8483 -3.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 3.2430 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 3.6126 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 4.5932 -2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 5.1939 -3.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 4.8239 -4.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 5.4171 -5.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 6.4094 -5.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 4.7770 -2.2729 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 3.9763 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 3.9231 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 3.1735 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 2.2218 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 1.4345 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 0.5392 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 0.4322 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -0.4128 -3.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -1.1715 -3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -1.0903 -2.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -0.2298 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 -0.1208 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 0.7133 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 1.4926 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 2.3115 2.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 -2.3305 -4.7093 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 1.5661 -2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0079 2.8236 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 2.2943 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 2.4868 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 5.9511 -4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 7.2209 -5.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 5.9631 -6.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 6.8011 -6.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 5.4063 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 2.0770 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.0157 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -0.4948 -4.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -1.6840 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -0.7077 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 0.7775 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.8961 2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC02376792 $$$$ ZINC02379218 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 4.4970 8.7767 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 7.3556 0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 6.8449 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 7.6914 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2476 7.1709 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4498 5.8038 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 4.9490 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 5.4629 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 4.5489 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 3.2117 0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 2.7250 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 3.7429 0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 4.9184 0.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 3.4478 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 4.3227 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.0286 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4650 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 0.0056 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.7773 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -2.1456 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 -2.7470 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -1.9815 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -0.6096 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 0.4356 -1.1644 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.2495 0.2178 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 9.1262 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 9.2369 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 9.0510 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 8.7592 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 7.8341 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4520 5.4045 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 3.8827 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 2.0890 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -0.3102 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -2.7507 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -3.8198 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 -2.4584 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02379218 $$$$ ZINC02379720 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -1.2935 -0.7739 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.6820 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 0.0181 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.3984 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 2.0863 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3757 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 3.5700 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 4.3372 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 5.5924 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 5.6893 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 4.3392 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 6.9054 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 7.0391 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 8.0726 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 9.3959 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 10.3981 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 10.3183 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 11.2637 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 12.2922 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 12.3812 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 11.4435 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 11.5585 2.1241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 9.3177 -1.7808 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 7.2769 0.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -0.9539 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 -1.7273 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 -0.1971 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -1.7619 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.5162 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 1.9441 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 1.9040 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 9.7107 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 11.2024 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 13.0305 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 13.1876 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC02379720 $$$$ ZINC02383381 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -2.2049 5.3448 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 3.9183 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 3.2413 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 3.9379 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 3.2545 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 1.8614 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 1.1601 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 1.8495 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 1.1683 1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -0.2579 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 1.1261 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -0.2081 0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -0.5136 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 0.6281 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 1.6764 0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 0.5266 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 1.5166 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5832 -0.8237 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 -1.2015 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2462 -2.6199 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 -3.5314 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7328 -4.8603 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9422 -5.2959 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8060 -4.4028 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4652 -3.0691 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5469 -1.9511 -1.2732 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -1.8311 0.2203 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 5.6536 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 5.7097 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 5.7591 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 5.0174 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 3.7992 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 0.0807 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -0.6210 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 -0.6756 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -0.5649 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6352 -0.4592 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -3.1941 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -5.5645 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -6.3389 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7473 -4.7507 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 27 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02383381 $$$$ ZINC02384257 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -2.5985 3.2422 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 1.8897 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 1.7922 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 0.5519 -2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 -0.5975 -2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -0.5121 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 0.7351 -1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.8334 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -0.2031 -1.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 0.2409 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.6038 -1.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 1.9466 -1.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 2.2553 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 3.4687 -0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 1.4548 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 1.8603 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 0.8687 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -0.4314 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 -1.3556 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5990 -1.0072 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7664 0.2704 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 1.2156 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 2.4709 1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1612 2.7505 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 -3.1092 -0.9824 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -0.1969 -0.5048 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 3.4770 -2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 3.9984 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 3.2293 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 2.6862 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 0.4804 -2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -1.5634 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -1.4100 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 2.9125 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 -0.7081 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3828 -1.7394 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 0.5328 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1626 3.7859 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2676 2.0859 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9924 2.5929 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC02384257 $$$$ ZINC02397956 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -2.3653 5.2372 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 3.8093 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 3.1448 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 3.8548 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 3.1840 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 1.7904 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7524 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 1.0580 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -0.3680 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.0688 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -0.2645 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.5563 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 0.5940 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 1.6322 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 0.5067 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 1.5051 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 -0.8366 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8781 -1.2001 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2450 -2.6214 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6804 -3.5031 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 -4.8396 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 -5.3065 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5047 -4.4422 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1658 -3.1045 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8779 -2.0236 -2.1860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -3.0478 1.7564 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -1.8610 -0.0569 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 5.5754 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 5.5845 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 5.6407 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 4.9346 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 3.7391 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -0.7023 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.7970 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -0.6925 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6487 -0.4434 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -5.5215 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2088 -6.3521 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2147 -4.8159 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02397956 $$$$ ZINC02398474 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -6.6261 -6.8556 -2.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 -6.2683 -3.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5873 -6.7757 -4.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0754 -7.8141 -4.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -8.3328 -5.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -7.8175 -6.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 -6.7808 -5.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -6.2497 -4.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -5.1359 -3.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -4.5562 -3.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -3.6139 -2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -3.5448 -2.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 -4.5606 -2.5718 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -2.6362 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -2.5429 -0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.7530 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -0.7599 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.6797 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 0.0407 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 1.4240 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0988 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3967 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 2.2467 0.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -2.0303 -0.0204 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -2.3465 -2.1898 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2288 -6.7404 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 -7.9155 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1211 -6.3589 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 -8.2206 -4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 -9.1445 -6.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -8.2285 -6.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -6.3812 -5.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -0.5264 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -0.4773 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 1.9808 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.1787 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02398474 $$$$ ZINC02412302 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 0.5862 1.5046 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 0.0044 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.6279 1.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -1.9514 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -2.9538 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -2.8861 3.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -4.0437 4.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 -5.2708 3.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -5.3491 2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -4.1935 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -3.9841 0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -2.6734 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -1.9562 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -0.6335 -1.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 -2.6133 -2.4427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 -1.8821 -3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 -0.6450 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.0788 -4.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -0.4294 -5.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 -1.6765 -5.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -2.3912 -4.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 0.3426 -7.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -0.1405 -8.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 1.7353 -7.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -3.9653 6.1031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 1.7690 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 1.9131 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 1.9168 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -1.9309 4.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -6.1728 4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -6.3098 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.5828 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -0.2560 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 1.0397 -4.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -2.0718 -6.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -3.3524 -4.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 1.9429 -6.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.4523 -7.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 1.7994 -7.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC02412302 $$$$ ZINC02414985 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -3.3874 7.7293 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 6.8512 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7922 7.3551 -1.8111 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 6.6083 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3278 6.8349 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0974 7.9294 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4704 7.8128 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0821 6.6093 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3297 5.5196 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9445 5.6174 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9845 4.7278 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7552 5.2764 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 4.7868 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 5.6036 -1.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 3.4758 -0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 2.9733 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 3.8010 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 3.3050 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 1.9787 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.1525 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 1.6466 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 1.4754 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6732 1.9114 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 2.7914 1.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 1.3055 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4351 9.1746 -2.7547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 8.2375 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 7.1165 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 8.4688 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6213 8.8662 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1577 6.5258 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8170 4.5880 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0360 2.9073 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 4.8325 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 3.9485 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 0.1222 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 1.0029 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 0.8162 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 1.4593 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 1.7818 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 0.2371 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC02414985 $$$$ ZINC02454844 -OEChem-08230709433D 35 38 0 0 0 0 0 0 0999 V2000 6.1702 -0.3925 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 0.0830 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 -0.6313 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 -0.0777 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -0.7082 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.4149 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 2.0489 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 1.3357 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 1.7145 -0.0279 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 3.7697 0.0140 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 3.5450 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 2.2375 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 4.5055 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 4.1316 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 2.9516 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 5.1557 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 6.5123 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 7.4632 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 7.0766 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 5.7356 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 4.7719 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 3.0886 0.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 8.9013 0.0902 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4770 9.2433 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 9.7427 0.1023 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5248 -0.5127 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -1.3489 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 0.3401 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -1.7872 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -0.5384 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 5.4471 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 6.8160 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1031 7.8261 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7016 5.4411 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02454844 $$$$ ZINC02465544 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -5.5123 1.4364 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 1.5992 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 2.0577 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 3.3654 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 3.3521 0.0350 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 1.6428 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.1138 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.2996 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 -1.4209 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 1.6555 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.8705 0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 0.9317 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 1.5075 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 0.4265 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -0.6630 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 -0.3678 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 0.4506 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 1.6690 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 1.6850 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8221 0.4957 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1523 -0.7160 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 -0.7449 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7128 0.5266 -0.0972 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 4.5541 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 0.6964 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4347 2.3920 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 1.1048 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 2.3392 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 0.6436 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 2.5547 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 2.5973 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 2.6271 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7106 -1.6404 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2519 -1.6907 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 4.8351 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 5.3905 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 4.2963 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC02465544 $$$$ ZINC02466920 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -9.0099 -4.5939 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9610 -5.6746 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3265 -6.9812 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3361 -7.9742 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -7.6378 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6488 -6.3309 -0.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 -5.3420 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 -4.0639 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -3.7155 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -4.6708 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 -6.0360 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -6.9255 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -4.1513 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -2.8056 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 -2.1715 -0.1991 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -2.0643 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -2.6613 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -0.7210 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.0047 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 1.2484 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 1.9544 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.4139 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.1642 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -0.5455 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -0.5106 1.3528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 2.1063 0.0118 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.2276 -4.2504 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9187 -4.9909 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6422 -3.7587 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3707 -7.2510 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6194 -9.0121 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2783 -8.4116 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -4.8152 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -0.2509 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 1.6704 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 2.9287 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -1.5178 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC02466920 $$$$ ZINC02466935 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -10.2441 -2.8129 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1975 -3.8962 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5657 -5.2017 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5774 -6.1971 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 -5.8639 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8871 -4.5580 -0.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 -3.5669 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4732 -2.2897 -0.4494 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2052 -1.9443 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 -2.9021 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5735 -4.2663 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 -5.1578 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -2.3858 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 -1.0405 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3404 -0.4025 -0.2036 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.3023 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 -0.9019 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 1.0409 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 1.7555 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 1.2182 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 1.9286 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 3.1725 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 3.7074 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 3.0011 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 3.5844 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 4.1427 -0.0486 Br 0 0 0 0 0 0 0 0 0 0 0 0 -10.4563 -2.4684 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1559 -3.2079 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8771 -1.9789 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6102 -5.4690 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8628 -7.2343 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 -6.6395 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 -3.0517 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 1.5120 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 0.2476 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 1.5133 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 4.6784 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9353 4.1692 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 2.7782 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 4.2279 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC02466935 $$$$ ZINC02466971 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -9.5593 -3.5463 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0086 -2.1086 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3307 -1.8061 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7309 -0.4617 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8129 0.5247 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4826 0.2364 0.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0651 -1.0672 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7727 -1.3651 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8622 -0.4177 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2019 0.9591 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5974 1.2495 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9823 2.4050 0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 1.8493 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8564 1.3711 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0948 -0.3975 0.2509 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 2.1230 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 3.3403 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 1.4676 0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.1803 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 3.4239 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 4.1283 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 3.5924 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.3520 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 1.6433 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 0.2912 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 5.6861 1.4092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.3568 -3.8963 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3436 -4.1580 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6525 -3.6245 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0657 -2.5948 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7778 -0.2152 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1339 1.5554 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3051 2.9145 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 0.5015 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 3.8418 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 4.1443 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 1.9366 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0816 -0.4821 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 0.1231 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.2548 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC02466971 $$$$ ZINC02475298 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 5.7282 12.4982 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 12.9675 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 12.4004 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 10.8805 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 10.2951 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 8.5679 -0.0019 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 8.7253 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 10.0403 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 7.7301 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 6.4353 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 6.1434 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 5.3777 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.0282 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.1726 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.7541 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.7370 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 3.1167 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 3.8191 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 5.5438 0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 3.3639 -0.0182 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0386 10.9845 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1024 10.3985 -0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 12.5004 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 14.4959 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 12.8521 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 12.8993 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 11.4090 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 12.7069 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 12.7643 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 7.9629 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.2073 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.1753 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 3.6426 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 12.8824 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9585 12.8392 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 14.8354 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 14.9050 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 14.8363 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC02475298 $$$$ ZINC02475360 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 -0.8316 -0.0422 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 0.0539 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -2.1198 0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -1.0616 -1.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 0.0394 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 0.1057 -3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 1.2082 -4.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 1.6108 -5.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 2.7938 -6.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 3.1638 -5.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 2.2411 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 2.1547 -2.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 1.0638 -1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 3.5353 -2.1087 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 3.5567 -7.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 2.5986 -8.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 1.8645 -7.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.8805 -6.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -1.9596 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -0.6903 -4.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 1.0026 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 4.3794 -7.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 3.9468 -7.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 3.1650 -9.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 1.8732 -8.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 2.5872 -7.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 1.3183 -8.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 0.0535 -7.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 0.5000 -6.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC02475360 $$$$ ZINC02512722 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -0.6888 1.1494 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 1.7879 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 3.1463 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 3.8683 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 3.2308 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 1.8713 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 5.3501 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 5.6334 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 6.9492 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 6.7804 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 6.0794 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 5.8808 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 6.6597 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 5.4897 -1.2622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 6.0576 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 6.9800 -3.1287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 7.4451 -4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 8.4289 -5.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 8.7881 -5.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 8.2058 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 7.2405 -4.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 6.8740 -3.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 5.7264 -2.6507 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 8.6142 -6.7620 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5976 8.0993 -6.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 9.4651 -7.6047 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8454 0.0873 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.2247 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 3.6443 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 3.7948 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 1.3733 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 4.8248 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 5.7689 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 7.8112 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 7.0373 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9682 7.7530 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 6.1570 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 6.8178 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 5.3616 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 4.8106 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 8.9018 -5.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 9.5422 -6.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 6.7782 -4.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02512722 $$$$ ZINC02533444 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -1.7886 7.4342 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 5.9483 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 5.3466 -2.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 4.0202 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 3.3736 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 2.0274 -1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 1.3154 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 1.9662 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 3.3138 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 -0.1329 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.8650 -1.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 -2.0963 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.2125 -0.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 -0.8999 -0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 -3.4091 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -3.5589 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -4.5359 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -5.8324 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -6.8287 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -6.4885 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -7.4266 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -8.7060 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -9.0538 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -8.1237 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -10.3053 0.7008 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -3.7323 -0.7743 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 7.9253 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 7.5427 -3.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 7.8932 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 5.4573 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 5.8398 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 3.9258 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 1.5251 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 1.4163 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 3.8194 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -6.1319 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -5.4920 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -7.1636 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -9.4373 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5967 -8.3949 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC02533444 $$$$ ZINC02533460 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -8.8131 6.0715 12.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8706 5.5673 11.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 4.8810 11.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 4.4165 10.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1393 4.6405 9.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2909 5.3375 8.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1535 5.7920 9.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 4.1441 8.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 3.4682 8.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 3.1870 7.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 3.6771 6.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 4.2956 6.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 3.4944 4.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 3.9187 3.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 2.7604 4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 2.4398 3.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 1.8435 3.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 1.9460 4.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 1.3884 4.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 0.7213 3.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 0.6077 2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 1.1613 2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 1.0500 1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 0.3477 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 1.5344 6.3268 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 2.4108 6.3896 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5216 7.0793 12.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8293 6.0881 11.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7702 5.4118 13.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 4.7080 12.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9665 3.8802 10.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5103 5.5177 7.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0489 6.3278 9.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 2.6240 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 2.4650 5.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 0.2873 3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.0867 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 -0.6744 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 0.8499 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 0.3318 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC02533460 $$$$ ZINC02533490 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -0.6102 5.4902 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 4.0188 -2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 3.3756 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 2.0281 -1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 1.3155 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 1.9673 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 3.3163 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.1333 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -0.8655 -1.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -2.0967 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -2.2127 -0.7938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -0.9000 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -3.4091 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -3.5587 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -4.5358 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -5.8322 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -6.8286 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -6.4887 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -7.4271 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -8.7062 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -9.0530 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -8.1235 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -10.6608 0.8418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -3.7327 -0.7744 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 5.6245 -3.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 5.9333 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 5.9772 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 3.9290 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 1.5270 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 1.4188 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 3.8235 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -6.1316 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -5.4926 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -7.1649 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 -9.4379 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -8.3948 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02533490 $$$$ ZINC02533491 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -4.7060 -2.8451 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -2.0275 2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -2.6181 2.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -1.8744 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -0.5258 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 0.0655 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -0.6893 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 0.2788 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -0.1784 1.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 0.7922 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.9344 0.7914 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 1.5490 1.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 3.0531 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 4.0930 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 2.9800 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 3.9517 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 3.6933 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 2.5202 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 2.2824 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4839 3.2062 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 4.3722 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 4.6216 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3413 2.8736 0.3824 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 1.2639 0.7199 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -2.7924 3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -2.4514 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 -3.8827 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -3.6633 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -2.3367 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 1.1114 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -0.2332 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 4.9147 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 1.8012 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9445 1.3754 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 5.0875 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 5.5307 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC02533491 $$$$ ZINC02534685 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 3.9243 -1.3203 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 -0.7000 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 0.2785 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -1.8050 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 0.0357 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -0.6477 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 0.0230 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3864 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 2.0696 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 1.3924 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 2.0686 0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 3.4431 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 4.0228 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 5.4776 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 5.9809 2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 6.3379 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 7.7212 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 8.5083 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 7.9263 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 6.5475 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 5.7455 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 4.2720 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 3.7445 -1.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 3.0252 2.3631 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.5330 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -1.8523 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -2.0174 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 0.7204 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -0.2535 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 1.0658 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 -2.5021 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -2.3371 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -1.3631 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -1.7071 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.5113 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 3.1291 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 1.9227 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 1.5761 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 8.1824 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 9.5839 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 8.5497 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 6.0976 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > ZINC02534685 $$$$ ZINC02557532 -OEChem-08230709433D 42 45 0 1 0 0 0 0 0999 V2000 0.5942 9.0750 -2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 8.5199 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 7.5201 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 7.6252 -1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 6.5126 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 5.3001 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 5.1918 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 6.3103 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 6.4441 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 7.7229 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 8.1399 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 7.2643 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 7.6438 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 5.8250 1.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1362 5.4765 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 4.3464 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 4.9393 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 4.1767 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 3.3673 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 3.3144 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 4.0731 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6256 4.8854 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 5.5092 2.7219 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8293 4.5317 3.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 6.2242 3.5198 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8219 6.6384 -2.6482 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 9.6566 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 9.6165 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 9.7517 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 8.2524 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 8.5730 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 4.4324 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 4.2441 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 9.1729 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 4.2154 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 2.7743 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1648 2.6800 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 4.0314 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 5.4781 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 10.3386 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 9.2435 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 10.1976 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02557532 $$$$ ZINC02582099 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -4.4208 8.1147 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 7.6594 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 8.3253 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 8.0582 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 6.1619 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 5.4659 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 4.0438 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 3.9712 0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 5.2645 0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 5.5723 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 5.8595 0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 5.5605 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 5.1319 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7098 5.1174 -3.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0163 5.5382 -3.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 5.9697 -2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2283 5.9832 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7091 5.5242 -5.5396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 3.2685 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 1.9014 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 1.4269 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 2.3045 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 3.6658 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 4.1605 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 5.5433 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 6.5584 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 7.7120 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 9.2037 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 7.7529 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 8.0009 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 9.4084 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 8.0412 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 7.5838 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 9.1413 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 7.7338 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 4.8086 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 4.7815 -4.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7908 6.2958 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8189 6.3194 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 1.2096 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 0.3645 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 1.9241 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 4.3464 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC02582099 $$$$ ZINC02622636 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 3.6631 0.4020 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 0.7087 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 1.9893 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.7322 0.0135 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -0.2642 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -1.1297 0.0096 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 0.0408 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -0.7181 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -0.0328 0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2077 -0.6769 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3916 -0.6722 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 -0.0422 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4077 -2.1031 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5467 -3.0131 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3142 -4.3477 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 -4.4564 -0.0130 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 -2.7249 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 -2.0238 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9329 -2.4883 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3071 -1.5399 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5976 -1.0511 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5222 -1.5085 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1582 -2.4536 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8691 -2.9455 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 0.3333 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 1.1966 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 -0.5460 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 2.9115 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 0.6626 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 0.6727 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0342 -5.1525 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5873 -1.1855 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8874 -0.3132 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5320 -1.1259 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8843 -2.8070 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5859 -3.6828 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > ZINC02622636 $$$$ ZINC02661048 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -8.9007 -4.5964 -7.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8319 -5.5708 -7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0646 -6.0688 -6.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0195 -7.0740 -5.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2199 -7.5341 -4.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4920 -7.0236 -3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5579 -6.0488 -3.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3201 -5.5542 -4.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3654 -4.5405 -5.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1676 -4.0784 -6.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 -3.8767 -3.8666 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3586 -2.6410 -4.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 -1.9884 -3.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -2.3240 -2.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 -1.0320 -3.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -0.4297 -2.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -0.6451 -1.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 -0.0109 -0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 0.9066 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 0.8135 -3.1643 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 1.7810 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 1.7728 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6617 -5.4273 -2.3287 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.7290 -4.2196 -8.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3910 -5.9608 -8.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5911 -7.4797 -6.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9545 -8.3061 -4.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6702 -7.4058 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4351 -3.3061 -6.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9732 -1.8838 -5.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7256 -3.1275 -5.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -0.7636 -4.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 2.7221 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 1.5693 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 1.1349 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 2.7084 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC02661048 $$$$ ZINC02662035 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 -4.8941 -13.4439 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -12.5826 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 -11.2226 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 -11.1764 1.5777 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1082 -12.9360 1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -10.1056 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -10.2027 0.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -9.0240 0.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -8.1272 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -8.7887 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -6.3778 0.5767 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -6.2786 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -4.8325 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -4.5471 -0.3593 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -2.0548 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -3.2821 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -3.0445 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -2.2389 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 -0.8083 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.0041 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -1.1066 0.3621 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -2.6373 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -3.9055 0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 1.4932 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 2.0005 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 1.2431 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -0.2109 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -14.5124 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -12.9600 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0179 -13.4626 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -6.7700 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 -6.7736 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.8551 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 1.8493 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 3.0678 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 1.8207 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.7151 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.2717 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -0.2492 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -0.7770 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > ZINC02662035 $$$$ ZINC02685887 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 4.7353 6.2905 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 6.4397 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 7.6528 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 7.3670 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 6.0106 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 5.4641 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 5.3215 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1267 5.9151 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 3.8450 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.1595 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 1.7805 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 1.0758 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 1.7482 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 3.1275 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.9859 0.0872 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4696 -0.2319 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 1.5764 0.1163 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0746 8.3628 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 9.2590 0.4642 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 9.7882 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 8.9551 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 9.3746 -3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 10.6197 -3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 11.4495 -2.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 11.0371 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 11.0257 -5.0935 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 6.3387 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 7.0950 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 5.3298 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 3.7082 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 1.2492 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.0042 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 3.6511 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2349 8.5239 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 9.3068 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 7.9778 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 7.9822 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 8.7292 -4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 12.4202 -2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 11.6847 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02685887 $$$$ ZINC02700959 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -6.1021 -9.8263 -6.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -9.3452 -6.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 -8.3259 -5.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -7.8114 -6.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -6.7765 -5.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 -6.2468 -4.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -6.7693 -4.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 -7.8004 -4.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 -5.1336 -3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 -4.5546 -3.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 -3.6132 -2.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -3.5439 -2.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 -4.5586 -2.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -2.6362 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -2.5433 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.7530 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -0.7599 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.6797 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 0.0407 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 1.4240 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0988 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3967 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 2.2467 0.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -2.0303 -0.0204 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -2.3465 -2.1898 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8235 -9.0157 -6.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3678 -10.6377 -7.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1117 -10.1924 -5.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -8.2220 -6.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -6.3766 -5.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 -6.3641 -3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0605 -8.2026 -4.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -0.5264 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -0.4773 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 1.9808 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.1787 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02700959 $$$$ ZINC02700987 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 9.0236 9.4069 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3064 8.0080 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 7.1706 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4506 5.7994 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 4.9470 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0827 5.4631 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 6.8406 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 7.6877 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 4.5489 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 3.2118 0.5178 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 2.7250 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 3.7429 0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 4.9184 0.5272 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 3.4478 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 4.3226 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.0286 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4650 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 0.0056 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -0.7773 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -2.1456 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -2.7471 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -1.9816 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -0.6096 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 0.4356 -1.1650 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.2495 0.2178 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5194 9.7225 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3799 9.6045 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9558 9.9609 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4527 5.4001 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 3.8804 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 7.2437 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 8.7547 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 2.0890 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -0.3102 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -2.7507 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -3.8199 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -2.4586 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02700987 $$$$ ZINC02702651 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -0.0315 2.2553 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 2.7122 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 2.5964 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 2.0599 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1041 1.9373 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 2.3589 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 2.9001 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 3.0231 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 3.6036 2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 4.0449 3.8935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 4.4890 4.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 4.3510 4.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8772 3.7620 2.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 4.7534 4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 4.6499 4.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 5.3253 6.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 5.8025 7.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 6.4849 8.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 6.8083 8.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 7.4437 9.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 7.7726 10.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 7.4606 10.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 6.8201 9.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 8.6515 12.1910 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 5.2197 6.3318 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2328 1.1949 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 2.4049 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 2.8174 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 1.7333 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 1.5150 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 2.2642 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8199 3.2276 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 5.6805 7.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 6.5569 7.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 7.6900 9.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 7.7196 11.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 6.5772 9.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02702651 $$$$ ZINC02713930 -OEChem-08230709433D 34 36 0 0 0 0 0 0 0999 V2000 2.2246 5.7052 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 4.2564 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 3.5672 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 4.1602 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 2.0882 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3738 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.6855 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 0.0286 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 1.4065 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -2.1652 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -2.7870 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -2.8233 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 -4.2075 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -5.0446 -0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -6.3849 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 -6.8349 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 -5.3095 -0.0631 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 -8.1658 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -9.1222 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -8.7180 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 -7.3893 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -6.9365 -0.0216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3142 -9.9196 -0.0444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 6.0384 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 6.0294 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 6.1354 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9011 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 -0.4988 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 1.9590 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 -2.3270 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 -8.4646 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -10.1727 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC02713930 $$$$ ZINC02718689 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 6.5723 8.4196 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 7.7913 -0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 6.4760 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4920 5.8031 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 4.4660 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8918 3.7984 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 4.4681 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2556 5.8038 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 2.3397 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 1.4965 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 0.0873 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1960 -0.4702 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9737 -0.6269 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 0.2160 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 0.0457 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 1.3672 -0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8487 2.0649 -0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 -0.6522 -0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 0.0294 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 1.1869 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 1.8579 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.3789 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 0.2254 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -0.4502 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -0.3727 1.6687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 2.2295 -0.0181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 7.9124 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 9.4654 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4482 8.3602 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4498 6.3244 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 3.9417 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6548 3.9456 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0288 6.3254 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9419 2.1169 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 2.1174 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -1.6190 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 1.5614 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 2.7578 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 -1.3497 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC02718689 $$$$ ZINC02718812 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 0.5120 -0.3871 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 1.0465 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.5433 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.3573 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 1.8065 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.4555 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 2.6455 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 2.1890 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.9160 4.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 4.0625 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 6.3191 6.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 5.8811 5.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 4.7925 4.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 7.5960 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 8.1758 6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 7.8236 6.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 8.3506 5.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 9.2397 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 9.5963 4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 9.0642 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 9.9072 3.5355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.0287 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7464 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -0.4074 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.6881 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 1.0668 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.8566 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.6571 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.1495 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 2.3361 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.4235 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 8.3108 7.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 7.3854 8.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 7.1329 7.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 8.0719 5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 10.2900 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 9.3422 4.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718812 $$$$ ZINC02718812 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 0.5120 -0.3871 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 1.0465 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.5433 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.3573 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 1.8065 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.4555 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 2.6455 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 2.1890 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.9160 4.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 4.0625 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 6.3191 6.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 5.8811 5.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 4.7925 4.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 7.5960 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 8.1758 6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 7.8236 6.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 8.3506 5.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 9.2397 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 9.5963 4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 9.0642 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 9.9072 3.5355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.0287 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7464 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -0.4074 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.6881 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 1.0668 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.8566 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.6571 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.1495 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 2.3361 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.4235 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 8.3108 7.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 7.3854 8.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 7.1329 7.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 8.0719 5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 10.2900 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 9.3422 4.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718812 $$$$ ZINC02718961 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.6685 2.1928 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 1.4186 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.8634 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 1.1564 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.0031 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -0.4480 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 0.2641 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.2909 -1.7644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7211 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.0863 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -2.7721 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 -5.7459 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -4.1195 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 -4.7760 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -4.7435 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -4.0076 -0.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -2.7290 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -6.2414 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -6.6431 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -6.7303 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -7.0932 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -7.3800 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -7.2980 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -6.9296 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -7.8422 -0.4075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 1.8249 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 2.0633 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 3.2504 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 2.7647 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 1.5049 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -1.3514 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -0.2525 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -6.7140 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -6.5618 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -6.5107 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -7.1570 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -7.5215 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 -6.8652 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC02718961 $$$$ ZINC02718961 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.6685 2.1928 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 1.4186 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.8634 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 1.1564 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.0031 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -0.4480 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 0.2641 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -0.2909 -1.7644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7211 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.0863 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -2.7721 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 -5.7459 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -4.1195 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 -4.7760 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -4.7435 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -4.0076 -0.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -2.7290 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -6.2414 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -6.6431 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -6.7303 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -7.0932 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -7.3800 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -7.2980 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -6.9296 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -7.8422 -0.4075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3247 1.8249 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1545 2.0633 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 3.2504 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 2.7647 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 1.5049 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -1.3514 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 -0.2525 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -6.7140 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -6.5618 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -6.5107 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -7.1570 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -7.5215 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 -6.8652 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC02718961 $$$$ ZINC02718969 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.5335 -0.4368 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 0.1541 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 1.4083 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.9494 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.2395 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.0085 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 -0.5513 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -2.1190 1.2839 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.1249 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 3.4911 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 4.1762 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 7.1519 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 5.5249 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 6.1808 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 6.1510 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 5.4156 -0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 4.1358 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 7.6504 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 8.0541 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 8.1559 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 8.5206 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 8.7947 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 8.6982 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 8.3279 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 9.2593 -0.2439 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -1.0153 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 0.3651 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.0878 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.9242 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 1.6581 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -0.5614 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 1.6543 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 8.1126 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 7.9807 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 7.9461 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 8.5959 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 8.9117 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 8.2521 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC02718969 $$$$ ZINC02718969 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.5335 -0.4368 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 0.1541 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 1.4083 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.9494 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.2395 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.0085 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 -0.5513 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -2.1190 1.2839 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.1249 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 3.4911 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 4.1762 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 7.1519 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 5.5249 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 6.1808 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 6.1510 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 5.4156 -0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 4.1358 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 7.6504 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 8.0541 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 8.1559 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 8.5206 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 8.7947 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 8.6982 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 8.3279 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 9.2593 -0.2439 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -1.0153 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 0.3651 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.0878 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.9242 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 1.6581 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -0.5614 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 1.6543 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 8.1126 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 7.9807 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 7.9461 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 8.5959 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 8.9117 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 8.2521 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC02718969 $$$$ ZINC02718994 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.6685 2.1930 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 1.4188 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 1.8640 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 1.1570 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.0029 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -0.4482 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 0.2638 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.2917 -1.7683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7209 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.0861 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -2.7721 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 -5.7460 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -4.1196 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -4.7761 -0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -4.7435 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -4.0075 -0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -2.7289 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -6.2414 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -6.6431 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -6.8316 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 -7.1954 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -7.3811 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -7.1981 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -6.8288 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -6.5981 2.2609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 1.8255 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 2.0629 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 3.2506 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 2.7656 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 1.5059 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -1.3520 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -0.2523 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -6.7136 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -6.5621 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -6.6910 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -7.3389 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -7.6697 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -7.3436 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02718994 $$$$ ZINC02718994 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.6685 2.1930 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 1.4188 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 1.8640 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 1.1570 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.0029 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -0.4482 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 0.2638 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.2917 -1.7683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7209 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.0861 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -2.7721 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 -5.7460 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -4.1196 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -4.7761 -0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -4.7435 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -4.0075 -0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -2.7289 -0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -6.2414 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -6.6431 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -6.8316 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 -7.1954 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -7.3811 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -7.1981 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -6.8288 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 -6.5981 2.2609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 1.8255 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 2.0629 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 3.2506 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 2.7656 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 1.5059 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -1.3520 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -0.2523 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -6.7136 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -6.5621 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -6.6910 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -7.3389 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2239 -7.6697 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -7.3436 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02718994 $$$$ ZINC02719001 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.5329 -0.4379 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 0.1535 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.4081 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.9497 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.2398 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.0087 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.5518 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -2.1201 1.2773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 2.1247 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 3.4909 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 4.1762 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 7.1519 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 5.5249 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 6.1808 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 6.1509 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 5.4154 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 4.1356 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 7.6503 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 8.0539 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 8.2566 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 8.6221 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 8.7957 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 8.5987 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 8.2275 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 7.9791 2.3230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.0158 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 0.3638 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -1.0894 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 2.9248 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.6588 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -0.5615 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 1.6541 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 8.1125 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 7.9805 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 8.1254 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 8.7767 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 9.0857 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 8.7346 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02719001 $$$$ ZINC02719001 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 3.5329 -0.4379 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 0.1535 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.4081 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.9497 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.2398 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.0087 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.5518 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -2.1201 1.2773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 2.1247 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 3.4909 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 4.1762 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 7.1519 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 5.5249 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 6.1808 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 6.1509 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 5.4154 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 4.1356 -0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 7.6503 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 8.0539 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 8.2566 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 8.6221 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 8.7957 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 8.5987 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 8.2275 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 7.9791 2.3230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -1.0158 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 0.3638 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -1.0894 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 2.9248 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.6588 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -0.5615 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 1.6541 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 8.1125 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 7.9805 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 8.1254 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 8.7767 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 9.0857 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 8.7346 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02719001 $$$$ ZINC02719003 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 2.1423 -0.2008 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.9250 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.4170 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 2.4533 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.9980 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 2.5065 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 1.4654 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9659 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 1.7974 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 1.2821 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 2.4783 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 2.1268 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 1.7137 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 3.5016 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 3.9139 -0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 3.0942 -0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 4.4854 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 5.8726 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 6.7097 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 7.9802 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 8.4184 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 7.5843 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 6.3104 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 5.2618 -3.2513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 4.2996 -2.4369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -1.1552 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -0.1466 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.1153 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 0.9939 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 2.8385 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 2.9317 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 0.0298 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 4.2199 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 4.4594 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 6.3695 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 8.6325 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 9.4128 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 7.9268 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02719003 $$$$ ZINC02719003 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 2.1423 -0.2008 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.9250 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.4170 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 2.4533 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 2.9980 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 2.5065 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 1.4654 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9659 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 1.7974 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 1.2821 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 2.4783 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 2.1268 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 1.7137 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 3.5016 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 3.9139 -0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 3.0942 -0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 4.4854 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 5.8726 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 6.7097 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 7.9802 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 8.4184 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 7.5843 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 6.3104 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 5.2618 -3.2513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 4.2996 -2.4369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -1.1552 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -0.1466 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.1153 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 0.9939 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8221 2.8385 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 2.9317 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 0.0298 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 4.2199 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 4.4594 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 6.3695 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 8.6325 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 9.4128 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 7.9268 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02719003 $$$$ ZINC02721704 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 9.2331 0.1163 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 0.6516 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7545 -0.2258 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 0.2572 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 1.6351 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 2.5148 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 2.0181 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 2.1597 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 3.4277 -0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 3.5197 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 2.2592 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 1.4149 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 1.8097 0.0120 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 5.0107 0.0027 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 6.0182 -0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 4.6910 -0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 5.4509 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 4.9901 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 5.3305 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 6.1417 4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 6.6071 3.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 6.2615 2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 6.5749 5.9942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5626 -0.0064 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8939 0.8161 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 -0.8478 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -1.2912 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -0.4286 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1519 3.5816 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4468 2.6972 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 4.3605 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 4.9668 4.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 7.2401 4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 6.6245 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC02721704 $$$$ ZINC02722956 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 0.0451 1.5010 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -0.0059 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -0.6864 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -2.0895 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -2.7604 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -2.0910 1.1965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 -0.7218 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -0.0545 2.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.6903 3.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 -2.1065 3.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 -2.7972 2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -4.0153 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -2.6393 4.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -1.8059 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.1861 5.2212 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -2.1540 7.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -3.3228 7.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -1.1806 8.3243 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -1.5117 9.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -2.6642 10.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -2.9855 11.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -2.1668 12.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -1.0220 11.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -0.6921 10.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 0.5556 10.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 1.2095 11.0975 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 1.4050 9.4788 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 0.2107 9.0653 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 1.8766 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 1.8627 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 1.8535 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 -0.1503 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -2.6350 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -3.8403 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -3.7096 5.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.2504 8.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -3.3062 9.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 -3.8793 11.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -2.4225 13.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -0.3852 12.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC02722956 $$$$ ZINC02722967 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 6.2254 2.7770 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 3.6880 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 5.0400 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 5.8729 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 5.3392 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 3.9843 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 3.1486 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.8264 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.2863 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 2.0732 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 3.4904 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 4.2452 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.3593 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0041 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.3780 -0.0366 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -0.9324 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -0.5029 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 -2.2622 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -3.1486 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -4.3480 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -5.2185 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 -4.9038 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -3.7128 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -2.8343 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8010 -3.3215 -1.0784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 -5.8594 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 2.5629 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 3.2635 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 1.8457 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 5.4677 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 6.9459 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 5.9913 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 1.8873 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -2.6045 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 -4.5971 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -6.1488 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -1.9048 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 -6.5535 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 -6.4169 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2097 -5.2991 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC02722967 $$$$ ZINC02745714 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -3.5244 4.5017 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 3.2021 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 3.0541 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 1.6465 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 1.1173 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 1.9670 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9659 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 1.6555 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 2.8708 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 0.9337 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -0.4478 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -1.0934 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.4272 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 0.9031 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 1.6504 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 3.0446 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 3.6736 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 2.9446 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 1.5867 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -2.5639 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -3.3977 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -4.7532 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -5.2251 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -3.7221 0.3111 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -6.8663 0.5107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 4.8265 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 4.3589 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 5.2598 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 3.8269 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0039 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -1.0233 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 3.6199 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 4.7502 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 3.4650 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0668 1.0365 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 -2.9974 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 -5.4345 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > ZINC02745714 $$$$ ZINC02751431 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 5.3914 13.4144 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 12.4799 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 11.1822 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 11.0207 1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9988 10.2011 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 8.9618 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 7.7954 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 6.5712 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 6.5021 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 7.6647 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 8.8968 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 7.5759 -0.0059 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 7.5741 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 7.6106 2.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 7.6041 3.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 7.6395 4.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 7.6210 5.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 7.5781 6.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 7.5425 5.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 7.5554 4.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 7.5227 3.0713 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 5.3309 -0.2227 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7144 4.2509 -0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4884 5.3903 -0.2283 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9294 14.3530 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 13.6117 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 12.9443 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 12.2826 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 12.9500 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 10.3541 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 7.8459 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 5.5435 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 9.8023 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 7.6774 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 7.6446 6.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 7.5680 7.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 7.5044 6.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02751431 $$$$ ZINC02756724 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 1.0625 -1.8925 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -0.5404 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -0.0060 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 1.2344 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 1.9440 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.4099 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 0.1633 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 -0.4198 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 2.1250 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 3.5013 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 4.2341 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 5.5458 -0.3459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 6.2170 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 5.4770 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 4.1420 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 6.4359 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 7.5027 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 7.4649 -0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 3.5403 -0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 4.2358 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 5.5251 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5043 6.2100 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6399 5.6147 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5796 4.3303 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3828 3.6368 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 2.0234 -1.4073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0080 3.5869 -1.4287 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -2.6664 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 -1.9312 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -2.0580 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 -0.5587 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 1.6470 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 2.9128 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -1.0085 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 0.3868 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -1.0593 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 1.6548 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 2.5703 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 5.9917 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5551 7.2124 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5761 6.1531 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02756724 $$$$ ZINC02759432 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -6.3642 -1.1074 -2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8105 -1.3143 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 -0.8974 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0487 -1.3655 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0410 -1.9634 0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9163 -1.9419 -0.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8587 -1.1949 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 -1.5318 2.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 -1.3711 4.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 -0.8761 5.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7129 -0.5404 4.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8944 -0.6914 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4107 -0.2623 2.4144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8881 -0.1604 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.7639 -0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 1.1829 0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6901 1.8928 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 1.3508 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 2.0541 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 3.2949 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 3.8406 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 3.1422 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 3.8249 1.3934 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 1.4764 -1.2675 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2536 0.3815 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 2.0982 -1.2830 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7432 -1.9472 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2379 -1.0412 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -0.1843 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -1.9182 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -1.6319 4.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3642 -0.7519 6.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5154 -0.1552 5.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 1.6576 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 0.3802 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 3.8408 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 4.8114 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02759432 $$$$ ZINC02792203 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 4.0875 3.7246 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 3.1412 -3.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 3.4974 -4.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 2.9624 -5.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 2.0710 -4.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 1.7190 -3.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 2.2498 -2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 0.5885 -2.9217 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.5285 -3.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 0.4618 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 1.3122 -3.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 2.4560 -2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 3.2473 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 4.2540 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 4.1098 -0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 2.9731 -1.3459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 4.9854 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 4.1677 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 3.8829 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 3.1276 3.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 2.6665 3.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 2.9556 2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 3.7064 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 4.0689 0.5408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 4.4674 2.0795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 1.4880 -5.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 4.6471 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 3.0107 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 3.9380 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 4.1940 -5.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 3.2409 -6.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 1.9713 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 0.9435 -3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 3.0812 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 5.0345 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 5.4703 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 5.7436 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.9014 4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 2.0804 4.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 2.5951 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 0.5809 -6.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 1.2481 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 2.2132 -6.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC02792203 $$$$ ZINC02830004 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -1.8951 5.9491 -2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 5.3470 -2.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 4.0202 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 3.3734 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 2.0270 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 1.3152 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 1.9661 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 3.3141 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -0.1331 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -0.8654 -1.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -2.0966 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -2.2127 -0.7938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.9000 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -3.4091 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4527 -3.5588 -0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -4.5359 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -5.8324 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -6.8287 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -6.4887 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 -7.4270 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -8.7063 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -9.0532 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -8.1238 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -10.6612 0.8399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -3.7327 -0.7746 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 5.4589 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 5.8397 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 7.0078 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 3.9253 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 1.5245 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 1.4162 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 3.8199 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -6.1319 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -5.4923 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -7.1645 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -9.4379 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -8.3952 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02830004 $$$$ ZINC02830162 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -4.8478 -9.4565 -6.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -8.3260 -5.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -7.8143 -6.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -6.7784 -5.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -6.2482 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -6.7716 -4.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -7.8035 -4.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 -5.1345 -3.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -4.5553 -3.7218 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -3.6136 -2.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 -3.5444 -2.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -4.5596 -2.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -2.6362 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -2.5434 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -1.7530 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 -0.7599 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.6797 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 0.0407 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 1.4240 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0988 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3967 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 2.2467 0.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -2.0303 -0.0204 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -2.3466 -2.1899 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 -10.4086 -6.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 -9.3854 -6.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -9.3932 -7.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -8.2260 -6.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -6.3792 -5.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 -6.3676 -3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0574 -8.2065 -4.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -0.5264 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -0.4773 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 1.9808 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 3.1787 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC02830162 $$$$ ZINC02830508 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 7.5434 7.3313 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 6.9973 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 7.8302 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 7.3110 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 6.0043 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 5.4021 -0.0097 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 5.2880 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 3.9405 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 3.3522 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.1784 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 3.8508 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 3.1334 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 1.7494 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.7814 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 0.9347 -0.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 3.8451 0.0465 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5727 5.0628 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 3.2130 0.0531 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1767 9.3017 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 9.8677 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 11.2368 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 12.0491 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 11.4912 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 10.1229 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 13.3894 0.0211 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 7.4058 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0906 6.5469 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 8.2826 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 5.7574 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 4.9305 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.1931 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 9.2355 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 11.6760 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 12.1283 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 9.6889 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02830508 $$$$ ZINC02833230 -OEChem-08230709433D 45 48 0 0 0 0 0 0 0999 V2000 -8.1834 2.8123 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 1.9918 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 2.4313 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 3.6910 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0686 4.5053 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1803 4.0660 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0692 6.2209 -1.1150 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 1.6043 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 2.1420 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 3.3471 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.2461 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 2.0461 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3890 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0044 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -0.6801 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 0.0324 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 1.4378 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 2.1092 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 2.1157 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 1.4763 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 2.1315 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 0.0622 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -0.6733 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 -2.1767 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -2.7183 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -2.0270 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -0.5587 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0525 2.4723 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 1.0108 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 4.0340 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0475 4.7036 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 0.6439 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 0.6283 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.6057 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -0.5533 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -1.7599 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 3.1889 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -2.5383 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -2.5314 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -3.7948 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 -2.5047 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 -2.0982 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 -2.5035 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 -0.4887 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 -0.0193 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC02833230 $$$$ ZINC02840831 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 2.3598 -2.8975 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -1.9802 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6696 0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 -0.0040 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -0.7276 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -2.3923 -0.0571 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 1.4793 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 2.1592 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 3.5379 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 4.2497 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.5741 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 2.1954 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 5.6479 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 6.3389 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 5.7500 -1.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 7.8120 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 8.4918 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 9.8668 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 10.5742 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 9.9088 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 8.5312 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 7.6964 -1.6345 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 12.0500 -0.0440 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1676 12.6390 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 12.6753 -0.4940 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0265 -3.9340 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -2.7075 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -2.7143 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -0.3867 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 1.6065 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 4.0651 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 4.1293 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 1.6708 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 6.1205 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 7.9417 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 10.3932 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 10.4669 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02840831 $$$$ ZINC02847911 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 1.0724 2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 1.0576 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.9450 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 1.4743 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7407 0.0991 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -0.7908 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -0.3066 1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1272 -0.4125 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 -1.6105 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1634 0.4493 1.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4660 -0.0313 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9140 -1.2805 1.3204 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1468 -1.5465 1.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0698 -0.5926 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0200 0.8578 1.3491 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.5443 -0.6978 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3289 0.4564 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7043 0.3519 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3067 -0.8949 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5335 -2.0436 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1573 -1.9517 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0383 -1.0184 1.4011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 1.4497 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.4239 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -0.0175 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 3.4701 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.4606 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 3.4864 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 3.0087 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3283 2.1681 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -1.8559 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 -0.9940 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 1.4053 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8601 1.4293 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3125 1.2443 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0090 -3.0133 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5552 -2.8483 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC02847911 $$$$ ZINC02853330 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 0.0359 -4.1778 -2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -2.7505 -2.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -2.0788 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -2.7840 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -2.1098 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.7135 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.6918 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3540 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 0.0123 2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -0.5366 3.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 0.5860 4.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 1.6399 3.8445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 1.3478 2.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 0.5683 6.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 1.8750 6.6007 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -0.2083 6.5846 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 0.0218 6.5670 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -1.8543 4.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -2.4614 4.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 -1.8551 4.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -2.7524 4.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -3.9636 4.6292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -3.7581 4.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 -5.1707 4.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -6.2996 5.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -7.4892 5.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -7.5535 5.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 -6.4295 5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -5.2385 4.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -4.5054 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -4.5290 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -4.5880 -3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 -3.8638 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -2.6609 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -0.1483 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 1.7592 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -0.8231 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -4.4943 4.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -6.2488 5.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -8.3687 5.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -8.4835 5.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5502 -6.4829 5.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 -4.3610 4.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 M END > ZINC02853330 $$$$ ZINC02858796 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 0.0410 2.1716 2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 1.8145 3.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 1.4049 2.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 2.3334 2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 1.9581 2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.6524 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -0.2800 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 0.0951 2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.8463 2.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -2.0454 3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 -2.4687 3.6642 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -2.9114 3.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -4.1853 3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -4.3361 5.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -5.5765 5.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 -6.7044 4.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -8.0469 5.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -9.1019 4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -8.8832 3.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -9.8379 3.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -7.6499 3.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 -6.5589 3.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 -5.2921 3.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -8.2529 6.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8754 3.2321 2.1401 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1729 1.3048 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 2.4679 2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 2.9965 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 0.9896 4.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 2.6812 4.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 3.3533 3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6551 0.3622 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -1.2989 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -0.6358 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 -2.6484 3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -3.4658 5.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -5.6876 6.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -10.1056 5.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -5.1676 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -8.2131 7.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -7.4691 6.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -9.2255 6.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC02858796 $$$$ ZINC02865707 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 2.5923 -2.9166 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -2.1661 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -2.8260 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -2.0993 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -2.7034 0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.7603 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 -0.0430 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -0.7029 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 0.0352 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 1.4129 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 2.0620 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 1.3426 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 2.1372 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 2.0317 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 1.4008 -2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 2.7001 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 2.3751 -2.7445 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0128 3.2114 -2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3418 3.9110 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 4.5610 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4420 4.5254 -2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1148 3.8342 -3.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9037 3.1774 -3.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9660 5.3488 -2.3353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -3.1614 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -2.2959 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -3.8354 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -3.9037 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -0.4683 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 3.1394 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 1.8567 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 3.7750 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2939 2.3040 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 3.9428 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8151 5.1009 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8075 3.8082 -4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6492 2.6377 -4.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02865707 $$$$ ZINC02873612 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 2.6545 5.3335 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 3.9352 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 3.2999 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 2.0169 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 1.3655 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 2.0006 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 3.2874 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 3.9780 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -0.0034 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -0.6460 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -0.7111 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -2.2241 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -2.9318 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -3.2954 -0.7436 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3351 -3.8899 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -3.8528 1.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -3.3115 1.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5093 -4.4747 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5896 -4.4368 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -4.9869 -2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7002 -5.5654 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6274 -5.6008 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5377 -5.0584 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0740 -6.2490 -2.9593 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 5.2876 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 5.8579 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 5.8665 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 3.8071 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 1.5235 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.3633 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 4.5312 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 4.6678 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 3.2344 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.8575 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -0.4294 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -0.4266 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -2.5057 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -2.5086 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -3.9812 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7416 -4.9623 -3.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4250 -6.0534 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 -5.0859 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC02873612 $$$$ ZINC02884890 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -5.4788 11.2558 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 10.3324 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 8.9784 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 8.1270 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 8.6356 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 10.0023 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 10.8421 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 12.2916 -0.4032 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7540 12.7602 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 13.0158 -0.4665 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9380 7.7300 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 8.1750 -0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 6.4109 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 5.5602 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 4.2539 0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 3.5936 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 4.2762 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 5.9419 -0.2291 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 2.1266 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 1.4345 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 0.0696 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 -0.6127 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 0.0687 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.4350 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -0.8724 0.3848 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 11.4241 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2567 10.8038 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1766 12.2073 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 8.5869 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 7.0699 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 10.4014 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 6.0559 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 3.9105 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 1.9651 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -0.4672 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -1.6811 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 1.9661 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02884890 $$$$ ZINC02885034 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 2.0312 6.8694 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 7.0243 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 5.8872 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 4.6496 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 3.4946 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 3.5697 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 4.8015 2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 5.9638 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 7.1761 2.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 4.8921 4.1197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 2.1502 0.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5633 2.2909 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.4079 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -0.0313 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -0.6006 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 -0.6893 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -0.0267 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 1.3489 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 2.0056 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 3.4092 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 4.0132 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 3.2609 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 1.9005 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 1.2405 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.1627 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -0.7739 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 7.8512 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 6.2921 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 6.3469 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 4.5876 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 2.6649 2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 7.4992 2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.4530 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 1.8764 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -1.6361 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 4.0048 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 5.0915 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6661 3.7651 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 1.3310 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 -0.7545 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -1.8527 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC02885034 $$$$ ZINC02885035 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 -1.3626 5.8328 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 5.2054 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 3.8456 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 3.1314 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 1.7493 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.7823 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 3.1689 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 3.8656 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 0.9334 -0.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 0.9749 0.0192 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3520 1.6704 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 0.0882 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.0527 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -1.4449 2.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.6394 -0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -1.1397 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 0.1192 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 0.6049 -2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 1.8715 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 2.3114 -3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 1.5245 -4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 0.2934 -4.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -0.1955 -3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -1.4615 -3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -1.9146 -2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 6.9157 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 5.5355 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 5.5260 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 3.6548 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 4.0715 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 0.6778 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 -0.3078 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -2.4201 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 2.4921 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 3.2845 -3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 1.8976 -5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 -0.3051 -5.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6488 -2.0733 -4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -2.8880 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC02885035 $$$$ ZINC02887704 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 0.7130 -4.1581 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -2.6606 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -1.8766 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -0.5051 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 0.0913 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.7052 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -2.0757 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -2.9220 -0.8700 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9817 -2.4228 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -4.1175 -1.0659 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1880 1.5600 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.0772 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 2.3263 -0.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 3.7060 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 4.6203 0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 5.9091 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 6.2995 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 4.7153 -0.1074 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 6.9187 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 8.0560 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 8.9921 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8484 8.8039 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 7.6775 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 6.7365 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 5.3270 2.4437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -4.4525 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -4.4712 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 -4.6337 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -2.3395 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.1059 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -0.2498 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 1.9139 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 7.2907 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 8.2043 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 9.8738 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 9.5394 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 7.5356 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02887704 $$$$ ZINC02899384 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 0.2191 3.7992 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 2.9210 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.5457 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.7403 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 1.3071 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 2.6761 -2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 3.4828 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 5.2015 -2.3713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 0.9739 -1.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.3670 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 -1.2469 -0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -2.5160 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -3.3182 -0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -2.9190 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -4.1377 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -4.3377 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 -3.3562 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -3.5472 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -4.7107 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -5.6938 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -5.5131 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 -6.7250 1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 -6.5473 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 -5.1287 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -1.3466 -0.4685 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 4.1115 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 4.6786 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 3.2427 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.3289 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4722 0.6803 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 3.1171 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 1.5252 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -4.9603 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -2.4501 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -2.7892 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -6.2750 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5438 -7.0934 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2412 -6.8701 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC02899384 $$$$ ZINC02917513 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 2.4858 1.0391 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 1.7796 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.0748 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 1.7478 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 3.1280 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 3.8430 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 3.1595 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 5.3265 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 5.9771 0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 7.3016 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 7.6266 0.0791 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 6.0067 0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 8.4355 0.0929 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 10.0021 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 11.1485 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 10.9280 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 12.4187 0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 13.4826 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 13.3886 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 14.4419 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 15.5852 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 15.6814 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 14.6331 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 14.7267 -1.3066 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.8582 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 1.6369 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 0.0866 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -0.0051 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 1.1926 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 3.6526 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 3.7087 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 10.0619 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 10.0565 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 12.5961 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5963 12.4946 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 14.3703 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 16.4048 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 16.5756 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC02917513 $$$$ ZINC02920485 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -11.6441 2.6934 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1647 2.4412 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2944 3.5069 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9227 3.2712 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4521 1.9527 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3375 0.8921 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6912 1.1394 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6585 -0.0132 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.0211 0.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 1.1429 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -0.0560 0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 1.6776 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 1.0144 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 1.7549 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 3.1097 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 3.7987 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 3.1524 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 1.8103 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 1.1076 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.1290 -0.4791 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4385 -0.0510 -0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 1.7484 -0.4355 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6568 4.0290 0.2381 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 3.4358 0.1672 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7618 3.3648 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 4.0869 0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0953 2.7586 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1021 1.8745 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8049 3.6293 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6702 4.5186 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9724 -0.1236 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9859 -0.2868 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1671 -0.8666 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5222 0.2802 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -0.0576 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 3.6147 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 4.8452 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 0.0614 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02920485 $$$$ ZINC02930662 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -0.1512 1.3164 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -0.0813 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -0.7013 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 0.0175 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 -0.6146 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 -1.9682 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -2.6985 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -2.0702 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -2.8440 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -2.3392 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -3.3242 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -3.2045 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -4.4014 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -5.5652 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -6.6856 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -6.6653 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -5.5209 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 -4.3901 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -2.9579 -1.2631 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 -5.5094 -1.0491 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -4.5448 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 -5.6590 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -4.1611 -0.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -2.6335 -1.7340 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.8398 -1.9908 -1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -3.8237 -1.9928 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8307 1.6864 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 1.8493 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.4796 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 1.0734 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.0499 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -3.7539 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -2.2291 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -5.5837 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -7.5829 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -7.5476 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02930662 $$$$ ZINC02938230 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -10.3447 8.5628 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5919 8.4077 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0817 6.9952 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8677 6.0283 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4033 4.7330 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1450 4.4016 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3603 5.3741 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8284 6.6689 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6719 3.0919 0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 2.8462 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 3.6964 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 3.3005 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.0094 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 1.2918 0.0818 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.3534 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 2.1059 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.3995 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 2.1147 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 1.4343 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 0.0455 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -0.6708 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0062 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -0.7103 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.1100 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 -0.7871 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 2.3157 -0.0049 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.1855 7.8694 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6713 8.3450 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7137 9.5844 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7511 9.1010 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2653 8.6254 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8457 6.2867 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0175 3.9785 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3835 5.1188 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2170 7.4264 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2981 2.3547 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 3.1852 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 3.1946 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -0.4784 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -1.7505 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC02938230 $$$$ ZINC02941666 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -4.1969 -4.7895 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -3.4507 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 -2.5791 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -1.3464 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 -0.9922 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 -1.8682 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6129 -3.0965 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9506 -4.1957 -0.4046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 0.2127 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1840 0.5082 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -0.4618 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -0.9352 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -2.1358 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0034 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -0.2855 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 0.7778 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 2.0640 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 1.7800 -0.0146 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 3.2517 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 4.5366 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 5.6365 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 5.4746 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7332 4.2125 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 3.0902 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 1.8525 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.7316 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -0.3468 -0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -5.5285 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 -5.0966 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -4.7119 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -2.8579 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7498 -1.5945 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 1.4970 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9073 0.4898 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4590 -0.2369 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 0.4915 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 -1.3081 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 4.6669 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 6.6295 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 6.3433 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 4.0974 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02941666 $$$$ ZINC02942503 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 -0.6134 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.7505 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -2.2334 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -2.9114 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -4.2542 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -4.9693 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -6.3515 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -7.0096 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -6.3319 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 -4.9925 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -4.2805 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -2.8933 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -2.2157 -0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -2.1240 -1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 -2.6349 -2.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2577 -1.4026 -2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 -0.8192 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 -0.1416 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 -0.0495 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1272 -0.6307 -3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 -1.3058 -3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3152 0.8744 -2.3545 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -4.8984 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 1.8490 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.8639 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.8543 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -0.5173 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -0.4720 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.3668 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -6.8894 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -8.0725 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 -6.8773 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -4.4803 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -0.8948 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 0.3145 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 -0.5548 -4.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -1.7583 -4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -5.2423 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC02942503 $$$$ ZINC02956150 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -3.5942 5.8600 1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 5.2233 1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 3.8649 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 3.1636 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 1.7779 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 1.0813 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 1.7760 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 3.1791 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 3.8623 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 3.2371 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 3.8922 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 1.7742 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 1.0499 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 1.0907 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 1.8174 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 0.5082 -0.1011 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 -0.8625 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -0.2376 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 -2.2218 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -2.6872 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -1.9825 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -2.4455 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8516 -3.6065 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 -4.3097 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 -3.8530 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -4.5383 -1.4516 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1212 -4.0537 -0.5210 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 5.6001 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 5.5247 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 6.9409 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 3.6995 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4593 1.2426 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 0.0023 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -0.0289 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 2.8873 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -2.8509 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 -1.0747 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4009 -1.8989 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 -5.2149 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02956150 $$$$ ZINC02956153 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -2.2925 8.9679 12.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 8.0547 11.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 7.7075 10.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 8.2351 10.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 7.8897 9.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 7.0159 8.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 6.4722 8.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 6.8206 9.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 6.3048 9.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 5.4491 8.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 5.0083 8.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 5.0379 7.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 5.5368 7.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 4.0927 6.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 3.5918 6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 2.5480 4.9445 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 2.8803 4.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 3.7176 5.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 2.3856 3.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 1.6226 2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 1.7297 2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 0.9745 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 0.1117 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 0.0043 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 0.7534 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 0.6449 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 -0.2658 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 1.1088 1.0123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 8.5364 13.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 9.9038 12.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 9.1600 13.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 8.9216 11.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 8.3091 9.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7922 6.7496 7.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 5.2507 6.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 3.7757 7.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 2.5679 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 2.4028 2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -0.4766 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -0.6670 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 -1.2713 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.2557 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 0.0348 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC02956153 $$$$ ZINC02956158 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 1.9614 -12.8493 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -11.4747 -0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -10.5649 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -10.9919 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -10.0821 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 -8.7236 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -8.2877 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -9.2205 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -6.8578 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -5.9853 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 -6.5152 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -5.7491 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -7.8339 -0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -4.5281 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -3.6591 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -2.0976 -0.1862 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -2.7534 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -4.0496 -0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -2.0792 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -0.7027 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.0892 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 1.4492 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 2.0246 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2175 1.2391 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -0.1239 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 1.8042 1.9669 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -12.9924 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -13.1372 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -13.4669 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 -12.0457 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -10.4255 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -8.8896 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -6.5004 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -3.8603 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -2.5627 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.3587 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 2.0650 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 3.0885 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -0.7367 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC02956158 $$$$ ZINC02956161 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 5.0266 2.1037 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 2.5999 0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 2.5363 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 2.0047 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 1.9333 -2.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 2.3935 -2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 2.9310 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 2.9986 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 3.4116 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 3.3283 -2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 2.7552 -3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 2.6713 -4.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 2.3219 -3.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 3.8042 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 3.7193 -3.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 4.4140 -2.6404 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 4.7534 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 4.3245 -1.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 5.3169 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6463 5.7544 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 7.0569 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2381 7.4833 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2715 6.6195 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9977 5.3250 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6880 4.8891 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4216 3.6239 0.7011 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 7.9032 -0.7033 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 1.0504 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 2.6688 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 2.2133 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 1.6447 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 1.5185 -3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 3.4112 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 3.8280 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 3.3367 -4.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8334 5.4084 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4560 8.4935 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2951 6.9566 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8075 4.6533 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02956161 $$$$ ZINC02956163 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -4.5802 -0.0213 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -0.7818 1.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -0.0859 1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 1.3051 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 2.0246 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 1.3659 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 -0.0384 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.7604 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -0.7360 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 0.0139 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 1.4748 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 2.1523 0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 2.0741 0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -0.6405 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 0.1116 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -1.1705 -0.1253 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 -2.5662 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 -1.9671 0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -3.9195 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -4.3556 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6569 -3.6291 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9631 -4.0633 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2498 -5.2170 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 -5.9418 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -5.5141 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 -6.2205 -1.4863 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5288 -5.6359 -0.5575 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 0.6420 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -0.6970 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4362 0.5713 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 1.8248 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 3.1034 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -1.8394 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 -1.8142 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 1.1845 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -4.5646 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 -2.7269 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7621 -3.4997 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 -6.8414 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02956163 $$$$ ZINC02956165 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 3.5276 -0.4728 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 0.1344 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 1.4059 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 1.9620 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 1.2503 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -0.0148 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.5728 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 -2.1619 1.1330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 2.1242 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 3.5068 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 4.3483 -0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 5.6610 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 6.1433 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 4.6221 -0.1217 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 6.5891 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 6.1094 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 7.0704 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2303 6.6297 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2520 7.5502 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9635 8.9098 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6593 9.3536 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6151 8.4440 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 8.8820 -0.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 8.0354 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 8.4736 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5438 7.1279 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5515 8.1333 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -1.0281 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 0.3189 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.1482 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 2.9500 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 1.6808 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -0.5690 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 1.6552 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 7.1625 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 5.0494 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4545 5.5751 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7690 9.6231 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4480 10.4108 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4915 8.8155 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5344 7.6623 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3975 8.6890 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC02956165 $$$$ ZINC02957339 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -0.0129 1.0761 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.7803 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 3.1693 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 3.8489 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 5.1683 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 5.8527 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 7.2529 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 7.9082 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 7.2062 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 5.8388 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 5.1417 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 3.6773 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 3.0133 0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 3.0864 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 1.7254 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 8.0761 0.1433 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 3.9429 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 5.1557 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 3.3075 0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 4.0811 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 4.4688 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6184 5.2767 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 4.4309 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2158 4.0432 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 3.2353 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.0037 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 1.2506 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 7.8114 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 8.9880 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6879 5.3022 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 1.1494 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 2.3381 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 4.9830 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 3.5669 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 5.0714 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 6.1786 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 5.5529 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6146 5.0064 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8737 3.5290 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 4.9451 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 3.4406 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 2.9591 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 2.3334 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 31 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02957339 $$$$ ZINC02957364 -OEChem-08230709433D 46 49 0 1 0 0 0 0 0999 V2000 3.1161 7.4658 2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 7.8297 0.9225 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5588 8.3607 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 6.5526 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 6.9165 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 7.8122 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 9.0893 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 8.7254 0.2348 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4394 9.6353 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 8.0118 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 8.7029 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 9.9160 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 7.9899 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 6.6014 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 5.9556 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 6.6606 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 8.0237 0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 8.7308 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 10.0501 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 10.7890 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 12.1886 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 12.9005 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 12.2567 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 10.8913 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 10.1373 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 8.6721 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 8.0576 0.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 13.1974 0.1945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 6.9348 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 6.8277 2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 8.3756 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 6.0217 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 5.9145 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 6.0067 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 7.4475 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 7.2813 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 8.0715 -2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 9.7275 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 9.6203 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 7.0419 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 6.0273 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 4.8763 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 6.1287 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 12.7023 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 13.9798 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 10.4001 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02957364 $$$$ ZINC02957365 -OEChem-08230709433D 46 49 0 1 0 0 0 0 0999 V2000 -3.3106 7.4048 -2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 7.7392 -0.8385 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9299 6.8194 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 8.4493 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 8.7837 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 9.6991 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 8.9890 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 8.6546 -0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6947 9.5745 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 7.9747 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 8.6957 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 9.9067 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 8.0180 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 6.6311 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 6.0192 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 6.7554 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 8.1184 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 8.7933 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 10.1113 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 10.8804 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 12.2785 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 13.0218 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 12.4118 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 11.0489 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 10.2631 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 8.7989 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 8.2133 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9530 13.3919 -0.0338 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 6.8989 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 6.7526 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 8.3247 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 9.3692 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8845 7.7971 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6352 9.2896 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7866 7.8638 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 10.6190 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 9.9373 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 8.0692 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 9.6412 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 7.0056 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 6.0323 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 4.9412 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 6.2493 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 12.7662 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 14.0997 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 10.5841 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02957365 $$$$ ZINC02957367 -OEChem-08230709433D 46 49 0 1 0 0 0 0 0999 V2000 -3.5297 -1.5835 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 -1.9493 -0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8018 -1.0408 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 -2.6826 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3586 -3.0483 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 -3.9559 1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -3.2226 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 -2.8569 0.2269 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6217 -3.7653 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -2.1547 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -2.8561 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -4.0679 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -2.1560 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 -0.7679 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -0.1343 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -0.8509 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -2.2141 -0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -2.9096 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -4.2286 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -4.9785 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -6.3778 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -7.1010 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 -6.4694 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 -5.1048 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -4.3392 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -2.8742 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -2.2701 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1911 -7.4244 -0.0781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 -2.4920 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -0.9369 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -1.0611 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 -2.0360 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 -3.5910 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3847 -2.1399 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 -3.5707 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -4.2165 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -4.8644 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -3.8692 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -2.3142 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 -1.1850 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -0.1847 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.9446 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4637 -0.3284 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 -6.8822 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4548 -8.1800 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7975 -4.6230 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02957367 $$$$ ZINC02957368 -OEChem-08230709433D 46 49 0 1 0 0 0 0 0999 V2000 -4.3439 1.4446 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 1.4715 -0.2423 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7144 2.0092 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6968 2.1766 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 2.2035 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 0.7705 2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 0.0653 1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 0.0384 0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7131 -0.4639 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -0.6842 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 -2.0276 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -2.6324 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -2.7627 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -2.0831 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.8111 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -4.1621 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -4.8747 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 -4.2322 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -4.8846 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 -6.2262 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 -6.9113 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 -8.2762 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -9.0007 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -8.3617 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -6.9667 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -6.2276 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -6.8111 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 -10.7359 0.0135 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 0.9423 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 2.4655 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 0.9069 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 1.6389 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 3.1976 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 2.7059 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 2.7412 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 0.2328 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 0.7896 3.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 0.6030 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 -0.9556 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 -0.1959 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -1.0033 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -2.2860 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 -4.6930 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7365 -6.3624 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 -8.8017 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -8.9324 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02957368 $$$$ ZINC02957574 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 6.0338 -6.9322 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 -6.4334 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -7.3770 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 -5.0602 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -4.1658 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -2.8088 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -2.3319 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -3.2325 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -4.5883 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 -0.8770 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -0.2321 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 1.0876 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 1.8041 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 0.4790 -0.0429 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 1.7875 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.7805 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 1.0783 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 1.7603 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 3.1537 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 3.8641 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 3.1869 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 3.8804 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 3.2516 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 3.9001 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 3.8195 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 -7.0620 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 -7.8896 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 -6.2160 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -7.6048 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -8.2948 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -6.9332 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -4.5353 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 -2.1147 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -2.8666 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 -5.2853 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 2.8731 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -0.0017 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 1.2170 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 4.9440 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 4.0078 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC02957574 $$$$ ZINC02959995 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -3.0543 -6.6423 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -5.1583 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 -4.8457 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -4.8326 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -4.3253 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -2.9626 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -2.1844 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -0.7239 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 -0.7335 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 -0.1146 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -2.0746 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 -2.8083 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 -4.2015 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -4.9485 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -4.8238 -0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4709 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 2.3107 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 3.6473 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 4.6534 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 5.9699 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 6.3809 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 5.4304 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 4.0978 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 2.5733 0.0216 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -6.8743 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 -7.2448 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4767 -6.8650 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -3.7885 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 -5.4482 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -5.0778 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -5.0552 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 -5.4350 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -3.7753 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -2.4852 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -0.2220 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -6.0271 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -5.0082 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 4.3717 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 6.7150 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 7.4327 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 5.7333 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02959995 $$$$ ZINC02965659 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 4.9185 -3.9869 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -2.6230 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -1.9704 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -2.7415 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -4.1347 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -4.7458 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -6.4788 -0.0746 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -2.0343 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -2.6445 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -0.6804 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3706 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 2.0896 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 1.4124 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -0.0034 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 -0.6317 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.0943 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 1.4749 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 3.4420 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 4.1606 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 4.3090 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 5.0594 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2399 6.4455 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 6.2971 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 5.5467 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 -4.4847 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 -2.0485 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -4.7288 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -0.5520 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 3.1696 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.9521 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 3.9361 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 3.6020 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 4.8675 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 3.3215 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 4.5009 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 5.1652 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 6.9802 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 7.0041 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 5.7386 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 7.2846 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 5.4409 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 6.1052 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02965659 $$$$ ZINC02965710 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 1.1633 3.1763 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.8720 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 3.1807 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 1.7641 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 1.7849 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 0.9323 -0.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 1.1146 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 1.7554 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 0.9894 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 1.6105 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 3.0271 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 3.7543 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 3.1262 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 3.8775 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 5.0936 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3171 3.7179 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3613 4.9330 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4590 3.0020 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7534 3.6878 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1303 4.0299 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4822 4.7462 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5512 3.8331 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1743 3.4910 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8224 2.7747 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 3.7127 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 4.9519 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -0.0893 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8693 1.0306 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 4.8334 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4238 2.0326 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6864 4.6050 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1973 3.1128 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3687 4.6805 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4152 5.6633 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7507 4.9899 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5143 4.3434 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6182 2.9159 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1073 4.4081 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9359 2.8404 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5539 2.5310 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8894 1.8576 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC02965710 $$$$ ZINC02965728 -OEChem-08230709433D 46 49 0 0 0 0 0 0 0999 V2000 1.1633 3.1763 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 3.8720 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 3.1807 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 1.7641 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 1.7849 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 0.9323 -0.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 1.1146 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 1.7554 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 0.9894 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 1.6105 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 3.0271 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 3.7543 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 3.1262 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 3.8775 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 5.0936 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3171 3.7179 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3613 4.9330 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4590 3.0020 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7534 3.6878 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1037 4.0575 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1191 5.1688 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5653 4.6449 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8018 3.3937 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1396 3.4936 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7537 2.8219 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 3.7127 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 4.9519 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 -0.0893 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8693 1.0306 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 4.8334 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4238 2.0326 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6755 4.6027 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5204 3.1880 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2056 4.3930 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0052 5.7345 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9319 5.8324 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2450 5.4322 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7871 4.3998 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8742 3.2613 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4062 2.5234 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0223 4.5422 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7477 2.9858 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4281 2.5571 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8383 1.9111 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC02965728 $$$$ ZINC02980782 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -10.4769 6.7163 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3363 5.7351 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5850 4.3681 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5787 3.4595 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2284 3.8797 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 5.2765 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0373 6.1873 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2408 5.4108 -0.1683 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8488 3.6701 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 3.0817 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 1.3512 -0.2989 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 3.0307 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 1.8179 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 3.7878 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 3.1389 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 3.0752 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 2.4316 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 1.8208 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 1.1175 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 0.5447 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 0.6390 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.1210 -3.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 1.2854 -2.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 1.8759 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 2.5396 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.0322 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8364 6.9440 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1326 7.6328 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2867 6.2819 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6036 4.0199 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8089 2.4047 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8308 7.2470 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 3.5426 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 2.3899 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 0.0183 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 2.5892 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 0.1393 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 0.9799 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 1.9156 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 25 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC02980782 $$$$ ZINC02983249 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 7.1196 -6.2280 -2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -5.2016 -2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -5.8275 -2.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -5.0481 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -5.5924 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -4.8015 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -3.4609 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -2.9154 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -3.7091 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -2.6585 -1.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.6513 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -0.7649 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 0.2228 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7051 0.3447 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 1.1754 2.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 0.8665 2.9443 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -0.1735 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 -0.5349 1.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -1.5386 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -0.8250 2.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -2.1192 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -2.7204 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -2.0466 2.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 -0.7648 3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -0.1510 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2091 -2.8808 2.8265 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -7.0456 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9328 -6.6191 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 -5.7505 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -4.3840 -3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 -4.8104 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -6.6349 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -5.2256 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -1.8719 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -3.2862 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.8047 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -0.8697 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 0.9079 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -2.6473 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -3.7201 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 -0.2445 3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 0.8486 3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02983249 $$$$ ZINC02986172 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -1.8955 5.9487 -2.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 5.3466 -2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 4.0199 -2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 3.3730 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 2.0267 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 1.3149 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 1.9658 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 3.3138 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -0.1334 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.8657 -1.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -2.0969 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.2129 -0.7938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -0.9003 -0.9991 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 -3.4093 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -3.5590 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -4.5361 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -5.8324 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -6.8288 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -6.4890 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -7.4275 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -8.7066 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -9.0530 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 -8.1237 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -10.8041 0.8978 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -3.7329 -0.7745 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 5.4586 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 5.8394 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 7.0075 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 3.9250 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.5242 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 1.4160 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 3.8196 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -6.1317 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -5.4930 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -7.1655 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -9.4383 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -8.3948 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC02986172 $$$$ ZINC02986293 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -10.3449 8.5625 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5920 8.4075 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 6.9950 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8678 6.0282 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4034 4.7329 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1450 4.4015 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3604 5.3739 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8285 6.6687 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6719 3.0918 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3078 2.8461 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 3.6964 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 3.3004 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.0094 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 1.2918 0.0827 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.3534 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 2.1059 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.3995 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 2.1146 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 1.4343 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.0458 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -0.6707 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0062 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.7103 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.1100 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -0.7871 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 2.3945 -0.0061 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1856 7.8691 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6715 8.3446 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7139 9.5841 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7513 9.1008 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2654 8.6253 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8458 6.2866 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0175 3.9784 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 5.1186 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2171 7.4262 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2981 2.3546 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 3.1852 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 3.1945 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 -0.4780 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -1.7504 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC02986293 $$$$ ZINC03094691 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 5.6993 0.1748 -3.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 0.8578 -2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 0.2694 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -1.0039 -1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 -1.6846 -2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 -1.0964 -3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -1.8410 -5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -2.1649 -5.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -2.9208 -7.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -4.2211 -6.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -3.8971 -6.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -3.1413 -5.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 1.1397 -0.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 2.0921 -0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 0.1578 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 2.0002 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 1.3325 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 2.0618 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3855 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -0.6636 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 0.0089 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -0.9015 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 0.6343 -4.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 1.8508 -2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -1.4653 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -2.6777 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -1.2223 -6.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -2.7836 -4.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -1.2386 -5.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -2.3022 -7.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -3.1516 -7.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 -4.7596 -7.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -4.8398 -6.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 -3.2785 -7.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -4.8235 -6.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0154 -2.9105 -4.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -3.7599 -4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 2.9699 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 3.1415 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 1.9250 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -1.7434 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 M END > ZINC03094691 $$$$ ZINC03096788 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 10.4578 -5.4507 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4669 -4.3155 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6637 -4.1952 -1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4766 -3.4378 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6298 -2.3803 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0793 -1.1767 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2263 -0.1013 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -0.2203 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 -1.4344 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -2.5052 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7144 -4.1463 1.3953 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 0.9209 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 0.7152 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -0.5507 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 -1.6354 -0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -0.2492 -0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 1.0620 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 1.6400 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 1.7571 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 1.0533 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 1.7092 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 3.0596 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 3.7640 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 3.1207 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 5.4592 -0.1683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0954 -5.3956 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9226 -6.4002 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0721 -5.3772 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1005 -1.0859 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 0.8327 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -1.5308 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 1.9235 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 -0.0014 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 1.1667 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 3.5674 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 3.6707 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 36 1 0 0 0 0 M END > ZINC03096788 $$$$ ZINC03097561 -OEChem-08230709433D 39 41 0 1 0 0 0 0 0999 V2000 0.2021 3.8903 2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 4.1287 0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1554 5.1982 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 3.6072 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 2.1021 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 1.4281 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.0393 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.6738 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3874 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 2.1326 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 3.4242 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 1.4900 -0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.1061 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 1.4261 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 0.2492 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 2.1080 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0367 3.4603 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2618 4.0914 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4011 3.3880 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3178 2.0476 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0957 1.4049 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9908 -0.2739 -1.5010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.9400 4.1911 -0.7743 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -0.6240 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 4.4172 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 4.2613 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 2.8226 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 4.0020 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 3.9363 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.9792 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -1.7536 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -0.5581 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 3.9716 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 0.5509 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 4.0102 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3339 5.1370 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2094 1.5049 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -0.8171 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC03097561 $$$$ ZINC03097564 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -8.2965 -2.7208 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3161 -1.2717 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 -0.5374 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1712 0.8005 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3723 1.3961 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5348 0.6579 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5096 -0.6774 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6572 -1.4045 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3802 2.8442 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3630 3.6268 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 2.9451 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9319 1.6122 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 0.9935 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 1.6670 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 1.0072 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -0.2082 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 1.7588 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 1.7830 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 3.1666 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 3.8504 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 3.1545 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 5.7413 0.0301 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 -3.3455 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5049 -2.8790 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2575 -2.9859 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2188 -0.9990 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4653 1.1165 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8357 -1.8522 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3747 3.2608 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 2.9198 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7150 3.6960 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 4.6305 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 3.5408 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 0.0254 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.2556 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 3.7154 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 3.6887 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 M END > ZINC03097564 $$$$ ZINC03169725 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 0.1568 6.6004 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 6.4738 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 5.7340 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 5.9807 -2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 6.7884 -1.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 7.0614 -0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 5.4319 -3.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 5.4956 -3.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 4.9813 -4.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 4.4051 -5.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 4.3387 -5.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 4.8445 -4.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 4.7539 -3.8710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 6.0580 -2.6798 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 4.8964 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 5.4003 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 3.5714 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 2.9704 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.9988 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 0.8774 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 1.4484 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 2.7428 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 3.2383 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 2.4450 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 1.1510 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 0.6549 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 0.1374 1.1294 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 1.2844 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8041 2.0044 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 7.4407 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 6.7689 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 5.6832 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 5.0300 -4.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 4.0047 -6.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 3.8874 -6.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 3.7497 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.4295 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 2.5300 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 1.5759 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 0.2555 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 0.2668 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 4.2460 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 2.8307 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -0.3528 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 M END > ZINC03169725 $$$$ ZINC03170981 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -0.3993 -8.5985 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -7.1687 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -6.2440 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -4.9208 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -4.5123 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -3.1853 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -2.1822 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -2.6314 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -3.9623 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -1.1058 -0.0246 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 -0.8408 0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3806 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 2.0386 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 1.4164 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 3.5138 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 4.2407 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 5.5967 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 6.3290 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 5.5749 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 4.2055 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 6.8463 0.0539 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 8.2115 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 7.6635 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 9.6769 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -8.7601 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -9.3038 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -8.7501 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -7.0172 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -7.0071 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -5.2578 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -2.9017 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -4.2609 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 1.8770 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 3.7088 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 6.1253 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 3.6661 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 10.0348 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 9.8200 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 10.2356 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03170981 $$$$ ZINC03182034 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 1.7608 3.2408 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 1.8008 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3518 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.3962 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 0.7580 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -1.6674 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -2.5909 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -1.9367 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -3.1718 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 -2.9596 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -1.6222 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 -1.0096 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 -0.9462 -0.0662 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7077 -1.6065 -0.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 0.2703 -0.0609 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2007 -0.9120 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 2.3699 0.0221 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 2.6070 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 2.0200 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 2.2131 4.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 2.9797 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 3.5605 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 3.3766 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 3.2138 6.1124 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 3.5832 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 3.3277 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 3.8528 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -4.1259 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 -3.7215 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -1.1253 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -1.8439 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -0.4233 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 1.4178 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.7615 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 4.1584 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 3.8306 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03182034 $$$$ ZINC03183616 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 5.6260 -0.4993 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -0.5389 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 0.6443 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 1.6808 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 0.6812 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -0.3948 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3561 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 1.7739 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 2.1492 0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1666 2.9239 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 1.2613 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -0.0627 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.7477 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -0.8419 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -0.1844 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9049 -0.9152 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8599 -2.2991 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 -2.9570 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -2.2359 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2915 -3.2125 1.5577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 2.7927 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 2.0062 -2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 2.5964 -3.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 3.9734 -3.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 4.7601 -2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 4.1698 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -1.5166 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 0.0316 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9864 0.0170 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 1.7268 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -1.7003 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 0.8950 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8300 -0.4070 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6477 -4.0366 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -2.7501 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 0.9305 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 1.9817 -4.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 4.4346 -4.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 5.8359 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 4.7844 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03183616 $$$$ ZINC03183617 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 -2.3773 7.2852 -6.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 7.1227 -5.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 6.5603 -4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 6.2150 -5.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 6.3634 -3.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 6.7026 -2.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 6.3924 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 5.8303 -1.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 5.8261 -2.4898 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9524 5.7236 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 5.8308 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 6.3785 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 6.5588 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 6.8138 2.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 6.6409 3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 7.0539 4.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 7.6282 4.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 7.7967 3.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 7.3929 2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 8.1396 6.4275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 7.9194 -6.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 6.3094 -7.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 7.7488 -7.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 5.7260 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 6.7895 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 6.1886 3.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 6.9251 5.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 8.2452 3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 7.5247 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 3.7181 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03183617 $$$$ ZINC03184874 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -5.2223 1.5564 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 2.4005 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 2.6940 -1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 2.8274 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 3.5849 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 2.9707 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 1.5750 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 1.0139 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 1.8034 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 3.1586 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 3.7730 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 5.1747 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 5.7450 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 4.9548 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 5.7070 0.5714 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 5.9794 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 7.4671 0.7431 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 7.9749 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 8.1656 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 7.2072 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 7.2025 3.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 6.9931 4.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 6.7992 5.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 6.8096 4.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 7.0136 3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 6.5426 6.9252 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0995 2.2030 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 0.8888 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 0.9668 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 0.9507 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 -0.0591 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 1.3336 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 3.7580 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 6.8179 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 5.6672 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 7.3582 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 6.9851 4.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 6.6580 5.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 7.0213 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC03184874 $$$$ ZINC03191321 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -8.7551 4.0677 -6.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4543 3.8981 -4.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7479 2.7044 -4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4716 2.5486 -2.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9012 3.5864 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6123 4.7819 -2.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8851 4.9363 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5489 3.3878 -0.3574 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4190 2.3713 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 4.6925 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 2.7489 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 1.4095 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 1.3518 -0.0927 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 3.1181 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 3.5731 -0.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 3.8221 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 3.1390 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 1.9771 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 1.3067 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 1.7846 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 2.9388 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 3.6171 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 3.5350 -0.7497 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 1.0467 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 0.1097 -0.3208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.7640 4.4623 -6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0386 4.7613 -6.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6803 3.1022 -6.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1929 1.8933 -4.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7010 1.6160 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 5.5942 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6560 5.8691 -4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 4.7884 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 1.6007 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 0.4055 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 4.5178 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 0.3088 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 1.7546 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 0.5431 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC03191321 $$$$ ZINC03208149 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.6119 4.2506 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 4.3928 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 4.0905 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 4.4487 2.5202 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 4.9410 3.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 4.8138 3.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 5.3654 5.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 5.7141 6.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 5.6571 5.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 6.1654 7.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 6.2373 7.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 6.6534 8.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 7.0115 9.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 6.9478 9.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 6.5273 8.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 7.5418 11.4619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 3.5954 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.0886 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.6810 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.0347 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4199 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.8506 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -2.1061 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.0147 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 5.1865 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 4.0121 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 3.4501 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 5.4108 5.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 5.9633 6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 6.7048 9.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 7.2276 10.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 6.4777 8.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 3.9767 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 3.9458 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9042 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.9774 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.2150 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.9369 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03208149 $$$$ ZINC03226278 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 0.4575 -8.6382 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -8.1894 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 -8.9988 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -6.8352 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -6.2175 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -4.9161 -0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 -4.2126 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -5.4188 0.1023 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.8517 -0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -2.3098 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -3.0183 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 -0.8546 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -0.2901 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.0688 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 1.8737 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 1.3196 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -0.0379 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 3.5836 -1.0418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -6.9997 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -8.1994 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 -8.9208 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 -8.4629 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9904 -7.2766 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 -6.5430 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -7.8504 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -9.3735 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -9.0863 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -2.2863 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -0.9165 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 1.5059 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 1.9522 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -0.4687 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -8.5604 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -9.8473 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -9.0337 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8719 -6.9242 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 -5.6172 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03226278 $$$$ ZINC03234031 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 2.5003 1.5459 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0414 1.9233 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.9353 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 3.1554 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 3.1648 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 1.5540 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 0.2471 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -0.5974 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 -0.1648 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 -1.9752 0.0087 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 -2.2930 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0107 -1.2468 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 -1.4871 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8722 -2.7582 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9892 -3.8522 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5919 -3.6202 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 -4.7139 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2111 -5.9820 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5853 -6.2101 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4677 -5.1739 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -4.4524 -0.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.7405 -3.0504 0.0272 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 1.4607 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 2.3136 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 0.5904 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 2.2295 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 0.2253 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 0.2350 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 -0.2299 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0665 -0.6527 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -6.8217 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9561 -7.2244 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5304 -5.3662 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > ZINC03234031 $$$$ ZINC03240655 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 3.9549 -1.7861 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 -0.7604 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 0.5233 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 0.7911 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 2.1090 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 2.7305 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 2.2298 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 3.1003 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 4.4687 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 4.9756 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 4.1144 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 4.3355 0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 3.1759 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 2.9102 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 1.5867 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7295 1.3285 -0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 1.8002 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 2.4818 -2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 2.8200 -2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 3.4703 -3.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 3.7840 -4.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 3.4594 -4.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9159 2.8001 -3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0924 2.3546 -2.5043 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8495 1.7601 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 1.2759 -0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0138 3.8589 -5.3437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 3.8944 -4.3419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 -1.7209 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -2.7615 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 -1.6582 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -0.0208 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 1.1639 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 2.7154 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 5.1440 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 6.0435 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 3.7238 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 2.5747 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 4.2928 -5.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9753 2.4595 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 25 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC03240655 $$$$ ZINC03242205 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -1.1952 7.8226 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 6.3717 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 5.7139 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 6.3357 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 4.2395 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 3.5563 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.1904 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4763 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 2.1575 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 3.5233 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -0.7118 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 -2.3872 -0.0055 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -1.9770 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -0.6581 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -2.8221 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 -4.1583 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -4.6235 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 -5.0577 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 -4.5263 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 -5.3709 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -6.7438 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -7.2768 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 -6.4425 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8658 -7.8006 -0.1043 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 8.1613 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 8.1702 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 8.2255 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 4.1083 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 1.6626 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 1.6043 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 4.0499 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -0.3565 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 -2.4509 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 -3.4561 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -4.9612 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -8.3480 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 -6.8593 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC03242205 $$$$ ZINC03283026 -OEChem-08230709433D 46 48 0 0 0 0 0 0 0999 V2000 1.6417 7.6760 7.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 6.5755 6.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 6.6117 7.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 5.2125 7.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 6.7984 5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 8.6470 7.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 7.5148 8.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 7.6501 7.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 5.8278 6.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.4506 8.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 7.5827 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 5.1867 6.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 5.0513 8.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 4.4285 6.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6560 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9850 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC03283026 $$$$ ZINC03290932 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -4.5186 10.0367 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 8.7471 -0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 7.6834 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 7.8787 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 6.7793 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 5.4892 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 5.3055 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 6.3959 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1687 6.2077 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7227 6.0863 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 6.2383 -2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1469 5.7713 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8314 5.6209 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1597 5.3269 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2280 5.3106 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0122 5.5730 -0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 6.9786 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 6.1657 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 5.1884 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 4.8069 -2.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 3.8464 -3.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 3.2568 -3.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 3.6291 -3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 4.5990 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 5.1469 -1.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 6.0697 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 6.7127 0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 2.0447 -4.9289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 10.7943 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 10.2420 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 10.0575 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 8.8756 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 4.6395 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 4.3109 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4282 5.7113 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9747 5.1475 -3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1159 5.1137 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 7.7687 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 5.2640 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 3.5508 -3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 3.1657 -3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 4.8947 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC03290932 $$$$ ZINC03295364 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -7.2048 -3.7999 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 -2.7883 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4727 -3.6715 0.0249 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 -2.3858 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -1.0702 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -0.2804 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -0.7161 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -2.4834 -0.0045 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0782 1.9376 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 2.0950 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 3.4497 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 3.7509 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 4.9605 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 4.9565 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 3.7365 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 3.7202 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5929 2.5296 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8976 1.3237 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 1.3024 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 2.5098 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 2.5227 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.5493 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 4.4417 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1294 -4.4303 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1568 -3.2692 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1459 -4.4208 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1159 -2.1673 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1324 -2.1578 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.4776 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 5.9009 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 5.8918 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4832 4.6480 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 2.5214 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4451 0.3929 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 0.3601 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 4.6800 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 5.3513 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 4.0113 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03295364 $$$$ ZINC03298887 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -1.8365 -0.1335 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 0.7537 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 2.0955 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 2.9097 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 2.3810 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.0348 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 0.2256 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 0.4570 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 3.2044 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 3.8345 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 3.7181 2.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 4.6864 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 5.4370 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 6.0792 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 5.7740 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1364 6.3844 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6903 7.2891 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0406 7.5931 2.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 6.9946 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7454 8.7293 3.4561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 4.4626 -0.5954 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 3.3435 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 2.7542 -2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 3.0275 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 3.2443 -4.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 1.8765 -2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.1802 -2.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -0.1280 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 0.2368 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -1.1510 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 2.5060 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 3.9564 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -0.8217 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.0976 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 1.2272 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 -0.3719 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 5.5623 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 5.0651 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6491 6.1530 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6343 7.7601 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 7.2317 3.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 3 0 0 0 0 26 27 3 0 0 0 0 M END > ZINC03298887 $$$$ ZINC03313011 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -0.0166 1.3746 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -0.6832 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 0.0171 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.3959 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 2.0864 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 3.5629 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 4.1610 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 4.2468 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 5.6960 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 6.2843 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 7.6336 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 9.6525 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 8.2006 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 9.4136 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 7.3539 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 7.7426 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4808 6.7456 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 5.2523 -0.0161 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 5.9739 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 5.4870 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9730 6.8789 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3295 8.3260 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4711 9.2740 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0145 9.2028 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -2.4191 -0.0238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9029 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -0.5556 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.5180 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 1.9408 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 6.0319 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 6.0227 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 6.6457 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4013 6.1962 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3843 8.5068 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1283 8.4935 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 8.9841 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8370 10.2940 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 9.7730 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 9.6163 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03313011 $$$$ ZINC03313040 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 1.4223 8.9745 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0523 10.2071 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 10.2857 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 9.1323 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 7.8849 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 7.8148 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 6.6473 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 6.7118 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 5.4465 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 4.2724 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 3.0303 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 1.8234 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -1.1634 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 0.6496 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -0.4272 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 0.7548 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -0.3405 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0041 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.7710 0.0165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 2.0570 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 3.1675 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.9327 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -2.3364 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -2.6657 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.8069 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 9.2322 -0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 8.9211 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 11.1119 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 11.2507 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 6.8542 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 4.2757 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 4.2863 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -0.9597 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 -0.5885 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -3.0662 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -2.3584 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -2.4640 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -3.7192 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -1.9475 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -2.0985 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03313040 $$$$ ZINC03313224 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 3.4699 2.5162 7.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 1.1394 6.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 1.0459 6.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 0.5908 7.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 0.1268 8.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -0.2728 8.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.2165 8.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 0.2410 6.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.6475 6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 1.1737 4.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 1.4014 5.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 1.9050 3.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 2.1769 2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 1.9511 2.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 1.4556 3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 2.2308 1.4671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7577 0.0117 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 2.1824 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 2.1568 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.6822 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -2.0642 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -2.7707 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -2.0906 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -0.7066 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 -2.7781 -0.9501 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -4.1215 -0.0184 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 2.5858 7.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 3.2897 6.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 2.6539 8.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 0.3659 7.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 1.0017 5.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 0.0787 8.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 -0.6324 9.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -0.5320 8.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 0.2838 6.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 2.0829 3.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 2.5677 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 1.2844 3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 2.7018 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 -0.1314 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -2.5928 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -0.1757 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC03313224 $$$$ ZINC03313956 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 1.4222 8.9747 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 10.2071 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 10.2853 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 9.1321 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 7.8851 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 7.8149 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 6.6473 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 6.7117 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 5.4465 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 4.2724 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 3.0303 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 1.8234 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -1.1634 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 0.6496 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -0.4272 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 0.7548 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -0.3405 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0041 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.7710 0.0165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 2.0570 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 3.1675 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.9327 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -2.3364 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -2.6657 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -1.8069 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 9.2407 -0.0039 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 8.9213 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 11.1120 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 11.2502 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 6.8542 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 4.2757 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 4.2863 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -0.9597 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 -0.5885 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -3.0662 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -2.3584 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -2.4640 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -3.7192 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -1.9475 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -2.0985 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03313956 $$$$ ZINC03318772 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -1.1840 2.6861 4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 2.2591 3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 1.8432 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 1.8264 1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 2.2008 2.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 1.7285 2.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 2.9872 2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 3.0527 2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 2.0835 3.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 4.2914 2.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 4.5639 2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 5.8029 2.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 6.7444 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 5.8400 1.9599 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 8.1328 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 9.0260 1.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 10.2668 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 11.3130 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5831 12.5241 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 12.7867 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 11.7936 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 10.5657 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 9.0405 1.6923 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 3.7616 4.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 2.4410 5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 2.1645 5.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 1.4938 3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 0.9352 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 3.8095 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 6.0472 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 11.1459 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 13.3024 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 13.7573 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 11.9818 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03318772 $$$$ ZINC03336686 -OEChem-08230709433D 44 45 0 0 0 0 0 0 0999 V2000 -2.1516 0.7289 7.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 1.4435 6.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 2.8647 6.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 3.1964 7.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 4.5009 7.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 5.4777 7.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 5.1508 7.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 3.8408 7.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 3.5066 6.9548 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 4.3014 6.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 5.3095 5.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 3.9472 6.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 4.7682 5.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 4.4321 5.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 3.2842 5.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 2.4631 6.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 2.7906 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9761 2.8624 5.5225 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 3.4727 4.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 1.4500 5.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 3.6645 6.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 5.0473 6.8430 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3154 3.1759 8.1160 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 6.2143 7.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 7.4833 6.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 7.1145 7.9200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 0.6521 8.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -0.2701 7.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 1.2955 8.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 0.9256 6.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 1.4424 5.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 2.4365 7.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6822 4.7584 7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 2.7027 7.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 5.6647 4.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 5.0666 4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 1.5662 6.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 2.1511 7.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 3.4497 6.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 6.4351 8.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 5.8588 7.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 8.1209 6.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 7.2135 5.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 8.0194 7.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC03336686 $$$$ ZINC03342350 -OEChem-08230709433D 39 40 0 0 0 0 0 0 0999 V2000 1.0859 -0.3748 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 0.3645 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -0.3169 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 0.3617 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 1.7230 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 2.4093 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 1.7307 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 2.4228 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 2.0064 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 0.6908 -1.7471 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 2.6293 -0.6575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 3.7059 0.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 4.3056 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 5.4389 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 5.8657 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 6.9296 2.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 7.5679 2.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 7.1459 2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 6.0866 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 7.8334 2.0744 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2752 7.4636 1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5547 8.7690 2.8335 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3047 8.9024 3.9565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 3.8927 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.8576 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -1.1300 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 0.3286 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -1.3801 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 -0.1726 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 2.2500 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 3.2025 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 2.3321 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 3.9748 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 5.3663 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 7.2634 3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 5.7588 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 4.4314 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 4.1555 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 4.1641 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03342350 $$$$ ZINC03358476 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -4.9513 -1.4592 -3.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 -0.6613 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 0.5634 -3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 1.3014 -2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 0.7946 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -0.4428 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -1.1612 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -2.6985 -1.2395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 1.5848 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4197 2.7755 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 3.2203 -2.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 4.2906 -3.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 2.4944 -3.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 1.0856 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.6694 1.4972 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 0.9606 2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 1.1825 4.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 0.3653 6.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 0.6525 5.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 0.8325 6.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -0.1596 4.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 -0.7492 5.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -1.4910 5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -1.6623 3.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 -1.0951 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 -0.3314 3.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 0.2453 2.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 -1.1837 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -1.2482 -4.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 -2.5225 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 0.9422 -4.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 -0.8336 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 3.3806 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0043 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 1.4629 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 -0.6214 6.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -1.9489 5.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7924 -2.2521 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -1.2359 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC03358476 $$$$ ZINC03370795 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -0.0166 1.3747 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -0.6831 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 0.0168 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 1.3957 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 2.0864 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 3.5631 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 4.1613 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 4.2468 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 5.6961 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 6.2842 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 7.6334 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 9.6521 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 8.2003 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 9.4133 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 7.3535 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 7.7420 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4813 6.7449 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 5.2517 -0.0138 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9045 5.9735 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 5.4868 -0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 6.8780 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3304 8.3251 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4717 9.2732 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 9.2022 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -2.5740 -0.0222 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9031 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5556 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -0.5185 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 1.9404 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 6.0322 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 6.0226 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3642 6.6448 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4020 6.1952 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3851 8.5058 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1297 8.4926 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 8.9835 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 10.2933 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 9.7725 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 9.6156 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 21 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03370795 $$$$ ZINC03397457 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -0.1989 -12.4850 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 -11.0270 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -10.4844 0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -9.1501 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -8.4432 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -7.0874 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -6.3394 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -6.9962 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 -8.3669 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -9.6010 1.4294 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -4.9434 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -4.2738 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -4.8857 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -2.8014 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -2.0926 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -0.6757 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 0.0737 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 1.4381 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 2.0909 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 1.3740 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -0.0163 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -0.7158 -0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -2.0591 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.6617 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 2.4455 0.3800 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -12.7739 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -12.6496 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -13.0862 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -8.9894 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -6.5765 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 -6.4348 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -4.4578 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -2.6087 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -0.4274 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 3.1704 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0147 1.8920 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC03397457 $$$$ ZINC03451141 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 5.7101 0.2769 4.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 0.7448 3.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 2.0945 3.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 2.5287 2.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 1.6045 2.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 0.2463 2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1769 3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 2.0651 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 1.1619 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 2.2529 1.2055 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 3.7863 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 3.3554 1.9081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 5.0852 1.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 5.3155 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 4.3859 0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 6.6982 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 7.7532 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 9.0416 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 9.2893 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 8.2484 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 6.9555 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 5.8434 -0.1359 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.7242 5.7116 -1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 5.0600 0.7870 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1414 10.3545 0.2984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 0.2510 5.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -0.7220 3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 0.9632 3.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 2.8096 3.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 3.5827 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -0.4739 2.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -1.2293 3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 0.0863 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 5.8270 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 7.5613 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 10.2995 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 8.4483 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03451141 $$$$ ZINC03451182 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 10.4508 -1.4924 3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3309 -1.0687 2.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4964 -1.1254 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5486 -1.5186 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4090 -0.7136 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4433 -0.7210 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -0.2552 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 0.0203 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1977 -0.2599 1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 0.5498 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -0.8360 -0.0186 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 0.0460 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -0.6442 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -0.0014 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.6354 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4240 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 2.3301 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 3.6662 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 3.7838 0.0464 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 2.0543 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 1.3635 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 1.8007 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 2.1155 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 1.4862 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 0.5707 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 0.5783 -1.0229 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6909 -2.5322 3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3166 -0.8658 3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1857 -1.3970 4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2701 -1.0296 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 -0.1369 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 1.1633 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 1.1536 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 4.4679 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 2.8443 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 1.7162 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7793 -0.0129 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 22 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 26 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 M END > ZINC03451182 $$$$ ZINC03451737 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -0.2193 4.8803 -5.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 4.9481 -4.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 3.5510 -3.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 2.9161 -3.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.6365 -2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 0.9839 -2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 1.6264 -2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 2.9082 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.3913 -2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -1.0349 -1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -2.5948 -1.1906 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 -2.2314 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -1.0094 -1.9116 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -3.0258 -1.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -4.2632 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -4.6838 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 -5.1088 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -4.5820 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 -5.3761 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -6.6950 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -7.2235 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -6.4390 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -7.0068 0.1623 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4288 -7.5902 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -6.8907 -0.7546 O 0 5 0 0 0 0 0 0 0 0 0 0 7.2720 -4.7221 -0.3315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 4.3537 -6.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 4.3480 -6.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 5.8908 -6.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 5.4747 -3.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 5.4804 -3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 3.4226 -3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 1.1417 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 1.1236 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 3.4087 -3.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -0.6953 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -2.6902 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 -3.5548 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -7.3135 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -8.2528 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03451737 $$$$ ZINC03458309 -OEChem-08230709433D 42 46 0 0 0 0 0 0 0999 V2000 2.3076 -2.9821 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.1149 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.7243 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 0.1068 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -0.4078 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 1.4470 -0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4314 -1.4031 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 2.0305 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 1.3277 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 0.0012 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -1.2722 0.0142 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -2.6871 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -4.1089 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -4.9512 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 -4.4844 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -5.8140 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -6.3297 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -7.6765 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -8.5325 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -8.0115 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -6.6526 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -9.1618 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -9.3099 3.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -10.5583 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -11.6605 2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -11.5247 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -10.2749 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -9.8644 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 3.5345 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -3.1767 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -2.4706 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 -3.9261 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -5.6704 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -8.0671 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -6.2535 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -8.4511 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -10.6770 4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -12.6347 3.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 -12.3907 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 3.8336 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 3.9165 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 3.9412 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 8 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 35 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 M END > ZINC03458309 $$$$ ZINC03473880 -OEChem-08230709433D 44 46 0 0 0 0 0 0 0999 V2000 2.4392 16.1337 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 14.6089 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 14.0530 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 14.0300 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 14.2246 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 15.2045 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3323 14.8529 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6997 13.5197 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 12.5354 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 12.8853 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 11.8902 0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 10.5960 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 10.2833 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 9.5375 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 7.9135 0.7432 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 6.8967 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 7.3050 0.9047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 6.2936 1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 5.1974 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 5.5579 1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 3.8311 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 3.3999 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 2.0523 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 1.1963 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 2.2960 1.4459 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 16.5460 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 16.4116 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 16.5296 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 12.9803 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 14.2373 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 14.5455 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 14.4972 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 14.2262 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 12.9542 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 16.2465 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 15.6209 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 13.2482 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0189 11.4946 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 12.1319 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 9.5461 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 9.7412 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 4.1029 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 1.6801 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.1228 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC03473880 $$$$ ZINC03516535 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -7.0110 -4.6596 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0564 -3.7513 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7769 -2.3919 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5352 -1.9571 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 -2.7940 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -4.1731 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -5.2657 0.0154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -2.2589 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -3.0198 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -0.9279 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.4744 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 1.0322 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 1.7550 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 3.1656 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 3.8026 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 3.8224 0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 3.1634 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 1.7574 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 1.7766 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 3.1645 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 3.8550 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 3.6845 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 2.4859 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 1.2782 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0838 -1.2494 0.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2029 -5.7224 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0793 -4.0976 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -0.8435 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.8544 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 1.2527 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 4.9350 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 4.5042 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 4.0128 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.4819 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 2.4937 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 0.4537 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 0.9634 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC03516535 $$$$ ZINC03532859 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -7.8738 -1.7848 7.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0676 -0.8691 7.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 -0.7481 7.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -1.5518 8.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0189 -2.4633 9.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 -2.5809 8.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -3.4650 10.4309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 -1.4087 8.9639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 0.1518 6.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -0.2982 5.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -1.4796 5.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 0.6465 5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 2.0078 5.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 2.8948 4.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 2.4440 3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 1.0748 3.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 0.1768 3.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 0.6623 2.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 1.4899 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 2.8292 1.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 3.3614 2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 4.5531 2.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 3.6806 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 3.8681 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 2.7774 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 1.4056 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 0.9750 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9138 -1.8784 7.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4775 -0.2475 6.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9833 -3.2956 9.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 2.3594 6.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 3.9427 4.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 -0.8736 3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 3.2059 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 4.6514 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 4.8382 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 3.8367 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 2.7627 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 3.0027 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 0.6795 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 1.4365 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 -0.1131 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 1.3880 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 19 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC03532859 $$$$ ZINC03532883 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 4.8731 -2.9526 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -3.2799 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 -2.5604 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -3.3456 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -4.3562 0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7705 -4.3249 -0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -3.0518 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 -1.7325 2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 -1.4649 4.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.5035 5.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -3.8151 4.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -4.0943 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -1.3173 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -0.2396 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -1.3737 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -0.2046 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 1.0381 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 2.0922 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 3.4691 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 4.4196 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 4.0694 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 2.7300 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.7725 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 5.0252 0.0461 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -2.3233 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -3.8752 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -2.4226 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 -0.9210 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -0.4428 4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -2.2897 6.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -4.6221 5.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -5.1186 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -2.2333 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 3.7752 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 5.4644 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.4404 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03532883 $$$$ ZINC03533556 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -11.4544 -0.8606 -3.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9128 -1.0056 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1452 -0.7043 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0332 -1.0073 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1485 -1.4291 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0696 -1.4269 -1.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7955 -0.8868 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7667 -0.1968 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8358 -0.9760 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 1.1311 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2420 1.6081 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 0.9320 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.5346 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.9278 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 1.6814 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 3.0723 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 3.7050 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 2.9479 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6721 3.3010 -0.3822 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 3.8021 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.1391 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 2.5120 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 1.8342 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 1.7886 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 2.4167 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 3.0918 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9901 -1.7904 -3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3113 -0.6379 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7303 -0.0488 -3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0919 0.1069 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3852 -1.6386 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7377 -1.0416 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2803 1.7527 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -0.1494 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 1.1887 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 4.7832 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 2.5507 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 1.3431 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.2619 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.3796 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 3.5822 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03533556 $$$$ ZINC03554228 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 6.3493 13.1881 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 12.2383 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 12.7314 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 11.8666 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 10.4935 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 10.0021 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 10.8770 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8012 10.3477 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 9.5589 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 10.0404 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 8.5127 0.0395 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 7.4006 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 8.2497 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 6.0123 0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 5.3226 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 5.9160 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8448 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 3.1601 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 1.7809 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 1.7480 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 3.1275 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 0.9857 0.0193 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4692 -0.2321 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 1.5761 0.0275 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6978 13.3429 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 12.7661 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 14.1421 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 13.7953 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 12.2526 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 8.9390 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 10.1457 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 9.4265 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 11.0880 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 11.0614 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 5.5388 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 3.7092 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 1.2500 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 3.6510 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03554228 $$$$ ZINC03558492 -OEChem-08230709433D 44 46 0 0 0 0 0 0 0999 V2000 5.0871 3.6971 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 2.4831 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 1.8374 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 0.7033 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6665 0.1338 0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 0.2355 0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 0.8305 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 1.9673 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 2.5881 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 2.0846 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 0.9619 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 0.3349 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 0.4622 -0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 1.3090 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 2.5020 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 0.7734 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -0.1876 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 0.0294 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 1.8580 0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 2.6070 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 2.3895 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 3.1486 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 4.1324 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 4.3544 -2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 3.5938 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 5.0891 -4.7104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2085 3.3854 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2227 4.3559 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 4.2281 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 2.1919 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 3.4602 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 2.5611 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -0.5364 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -0.4949 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -1.0453 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -0.5282 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 0.3260 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 0.6888 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -0.2815 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.8491 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2512 1.6245 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 2.9768 -4.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 5.1225 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 3.7671 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC03558492 $$$$ ZINC03560625 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 1.4908 -2.1376 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.6586 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3203 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 2.0209 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 0.7253 -0.0163 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 3.3984 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 3.9206 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 3.1856 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 5.3863 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 5.9415 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 7.3188 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 8.0987 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 7.5471 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 6.2406 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 9.8286 0.0219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -0.7699 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -1.9705 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -2.6830 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -2.2003 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -1.0023 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -0.2878 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -2.9021 0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8288 -4.1266 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 -2.4887 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -2.3264 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -2.6676 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 3.9849 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 5.3096 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 7.7819 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 5.8267 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -2.3443 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 -3.6151 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 -0.6294 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 0.6445 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -3.9238 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -4.8053 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 -4.5848 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 31 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC03560625 $$$$ ZINC03560753 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 3.1659 1.7168 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 1.1045 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 -0.2346 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.2364 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.0266 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 1.7575 0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -1.4147 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -2.4746 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 -3.5687 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -3.6159 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -2.5681 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -1.4693 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -0.1570 2.3367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -1.3833 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.7889 -1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -1.9862 0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 -2.9771 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -4.2978 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -5.3065 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 -4.9997 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 -3.6697 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -2.6675 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 -6.0765 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 -5.8079 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 -7.3580 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 -8.3651 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 1.8750 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 2.6723 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 1.0460 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -2.4394 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -4.3903 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -4.4746 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -2.6102 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -4.5336 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -6.3330 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 -3.4284 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -1.6396 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6426 -8.3351 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1736 -8.1653 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -9.3509 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC03560753 $$$$ ZINC03566473 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -10.4149 -1.2280 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7482 -0.8238 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4847 -0.4751 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8371 -0.1010 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5095 0.2098 -2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4988 -0.0783 -1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7085 -0.4134 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2884 -0.7969 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4733 -1.1445 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -1.1158 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.7316 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 -0.3843 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1832 -0.7027 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 0.5080 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2688 1.5156 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.6090 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 1.7704 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.3897 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 2.1027 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 1.4285 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 0.0408 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -0.6801 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.0163 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -0.4375 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 2.3911 0.0740 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9815 3.1678 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5818 -2.3052 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7744 -0.9591 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3707 -0.7122 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5634 -0.4839 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9172 -1.4389 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 -1.3887 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 -0.0915 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 3.1817 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 -0.4789 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -1.7588 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 3.5491 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 3.1514 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 3.8134 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC03566473 $$$$ ZINC03566529 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 3.2731 1.8216 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 2.4341 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 2.5542 2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 3.1307 3.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 3.2320 4.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 3.5700 3.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 3.4803 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 2.9157 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 2.8203 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 3.2812 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 3.8372 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 3.9391 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 4.2873 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6649 3.3637 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 2.1886 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 3.7930 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 4.6221 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 4.6372 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9102 2.6373 -0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 1.7934 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 1.9971 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 1.1412 3.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 0.0750 3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9807 -0.1329 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8869 0.7239 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3150 -1.0028 4.3666 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 2.6018 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 1.0855 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 1.3345 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 2.2095 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 2.3875 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 3.2116 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 4.3741 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 5.5323 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6396 4.8840 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 4.0406 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 4.0779 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 4.8740 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 5.5611 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 2.8268 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 1.3019 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 -0.9655 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5006 0.5615 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > ZINC03566529 $$$$ ZINC03577968 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -2.0157 1.2421 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 2.0493 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 3.4276 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 4.1739 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 3.5182 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 2.1398 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.4064 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -0.0729 -0.1505 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1673 -0.7115 0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 -0.6515 -0.9577 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2799 5.6496 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 6.4231 -0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 7.7258 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 8.8500 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 10.1752 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 10.3813 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 11.6316 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 12.6881 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 12.5003 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 11.2496 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 11.0634 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 12.2008 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 11.9094 -2.1992 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 7.6785 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 8.6211 0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 6.3648 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 1.0370 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 1.8042 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 0.3012 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 3.9282 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 4.0893 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 1.6315 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 8.7522 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 9.5616 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 13.6647 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 13.3291 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 11.9150 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 12.9832 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 12.5719 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03577968 $$$$ ZINC03583840 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 3.1652 1.7160 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 1.1038 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 -0.2352 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -0.2368 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 1.0263 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 1.7571 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.4149 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 -2.4752 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -3.5689 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 -3.6155 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -2.5674 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -1.4691 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -0.1568 2.3378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -1.3840 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -1.7892 -1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -1.9874 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 -2.9788 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -4.2984 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -5.3107 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 -5.0043 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -3.6715 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -2.6685 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2559 -3.3683 -0.3177 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6142 -6.0497 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 -6.8790 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -6.5943 1.0217 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 1.8740 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 2.6716 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 1.0452 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -2.4404 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 -4.3907 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 -4.4739 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 -2.6091 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 -4.5330 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -1.6402 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 35 1 0 0 0 0 24 25 3 0 0 0 0 M END > ZINC03583840 $$$$ ZINC03620757 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 -6.7789 7.4270 7.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 8.3761 6.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 9.3815 6.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 7.5828 5.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5690 7.6201 4.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4064 6.8968 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2572 6.1254 2.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 6.0877 3.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 6.8208 4.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 5.3477 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 5.3785 0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9666 4.6045 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8562 3.8666 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 3.0994 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 1.7182 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 1.0279 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -0.1928 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 1.7332 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 1.7607 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 3.1632 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 3.8296 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 3.0995 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 3.7497 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 0.8251 -0.0190 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 8.0008 8.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5942 6.7107 7.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8293 6.8934 7.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7300 8.9097 6.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 10.0576 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7694 9.9552 7.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 8.8479 6.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4574 8.2172 4.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1662 6.9273 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3928 5.4899 3.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 6.7967 5.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 4.5632 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 3.1708 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 1.1796 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 3.7114 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 4.9094 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC03620757 $$$$ ZINC03630221 -OEChem-08230709433D 38 40 0 1 0 0 0 0 0999 V2000 -0.0679 0.9223 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 1.4345 1.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 1.6861 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 1.5272 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 2.1972 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 2.2067 3.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8126 3.2183 3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 1.6947 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 1.5443 2.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 1.3099 4.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 1.4717 5.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 2.4788 5.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 2.6417 6.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 1.7925 7.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 0.7822 7.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 0.6219 6.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -0.2802 9.1205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 1.9501 8.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 1.1441 8.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 0.2738 7.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -0.5409 7.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -0.4977 8.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 0.3658 9.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 1.1863 9.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1943 -1.5277 8.8222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -0.1675 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 1.2822 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 1.2712 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 1.5252 3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 3.2046 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.6040 4.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 3.1372 4.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 3.4277 6.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -0.1642 6.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 0.2362 6.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 -1.2153 6.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 0.3986 10.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 1.8604 10.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC03630221 $$$$ ZINC03637207 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -1.1582 -0.7451 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 0.0344 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -0.6259 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 0.0831 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 1.4548 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 2.1250 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 1.4054 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 3.5994 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 4.3498 -0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 5.6010 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 5.7125 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 4.3751 -0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 6.9273 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 7.0736 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 8.0779 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 9.3957 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 10.3978 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 10.0692 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 11.0151 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 12.2880 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 12.6224 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 11.6857 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 12.1047 1.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 7.2686 -0.2342 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -0.8197 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 -1.7451 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 -0.2344 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 -1.6990 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -0.4374 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 2.0075 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 1.9204 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 9.7074 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 9.0769 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 10.7626 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 13.0240 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 13.6175 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC03637207 $$$$ ZINC03637210 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -2.0579 1.2066 -2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 1.9735 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 1.3287 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 2.0277 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 3.3725 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 4.0257 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 3.3163 -1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 5.4710 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 6.2044 -1.3037 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 7.4310 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 7.5447 -0.7548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 6.2354 -0.9881 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 8.7374 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 8.8848 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 9.8627 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 11.1558 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 12.1532 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 11.8201 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 12.7596 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 14.0346 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 14.3735 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 13.4432 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 15.2134 -0.3326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 9.0642 -0.6821 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 0.7905 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 1.8768 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 0.3978 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 0.2766 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 1.5204 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 3.9175 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 3.8176 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 11.4513 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 10.8281 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 12.5028 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 15.3690 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 13.7087 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03637210 $$$$ ZINC03637326 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -2.3446 1.0208 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 1.8030 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 1.1474 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 1.8597 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 3.2293 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 3.8941 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 3.1712 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 5.3660 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 6.1118 -0.6485 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 7.3619 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 7.4782 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 6.1450 -0.5399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 8.6934 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 8.8437 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 9.8376 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 11.1565 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 12.1531 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 11.8189 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 12.7486 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 14.0311 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 14.3693 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 13.4444 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 15.2288 -0.3377 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2275 14.3463 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 9.0254 -0.2946 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 0.7055 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 1.6484 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 0.1429 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 0.0759 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 1.3433 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 3.7846 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 3.6815 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 11.4701 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 10.8265 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 12.4907 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 15.3644 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 13.7073 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 14.0109 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 13.4834 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 15.0141 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03637326 $$$$ ZINC03648096 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 9.6038 9.3977 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 9.2297 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 10.1945 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9049 10.0468 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 8.9208 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 7.9542 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 8.1112 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 8.7558 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 9.7193 -0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 9.2270 -0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 7.9276 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 7.5426 -0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 6.2368 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 5.8496 -0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 5.2855 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 3.9279 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 3.1725 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 3.7919 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 3.0761 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 1.7491 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 1.1267 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.8286 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 0.9781 -1.3765 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 6.4015 -0.2839 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9619 9.9358 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0776 8.4171 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8530 9.9618 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 11.0649 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 10.8002 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 7.0832 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2342 7.3618 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 3.4034 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 4.8281 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 3.5529 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0727 1.1955 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 0.0902 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC03648096 $$$$ ZINC03651615 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 1.9421 -1.6685 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -0.3935 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 0.1304 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 1.3002 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 1.9526 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 1.4296 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 0.2485 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 2.1195 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 1.5548 1.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 2.4443 1.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 3.6209 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 3.4947 0.9789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 4.5940 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 4.5295 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 5.8840 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 7.1311 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 8.3021 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 9.5345 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 10.6273 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 10.5110 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 9.2958 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 8.1926 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 11.8948 1.1913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9765 5.3629 1.0432 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -2.5213 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 -1.7477 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.6587 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -0.3765 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.7036 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 2.8655 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -0.1612 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 7.2620 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 9.6277 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 11.5778 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 9.2130 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 7.2460 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03651615 $$$$ ZINC03651621 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 7.8628 11.4113 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 10.1957 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1089 9.2306 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 8.1118 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 7.9537 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 8.9208 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 10.0477 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 8.7558 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 9.7192 -0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 9.2269 -0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 7.9275 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 7.5426 -0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 6.2369 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 5.8497 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 5.2855 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 3.9279 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.1723 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 3.7910 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 3.0749 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 1.7483 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 1.1266 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.8287 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.9791 -1.3856 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 6.4015 -0.2866 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0015 12.2009 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 11.1531 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1871 11.7592 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1803 9.3516 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 7.3622 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 7.0820 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 10.8018 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 3.4037 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1442 4.8269 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 3.5511 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 1.1945 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 0.0904 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC03651621 $$$$ ZINC03653299 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 -8.1562 9.7806 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6026 8.3554 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 8.4056 -1.7694 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 6.6826 -1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 6.2750 -1.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 4.9813 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 4.0717 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 4.5433 -2.0976 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 5.8124 -2.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 2.6206 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 1.8022 -2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.4480 -2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -0.0993 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 0.7043 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 2.0628 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 2.9097 0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 3.8640 0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5408 4.6118 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 4.5187 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 3.1325 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 2.7281 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 2.0526 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 1.7888 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 2.1975 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 2.8712 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 3.3852 2.7245 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 1.9394 2.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 10.2505 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6025 10.3563 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2101 9.7504 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7086 7.8855 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1563 7.7797 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 2.2236 -3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -0.1880 -3.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 -1.1602 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 0.2717 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 2.8631 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 2.9368 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 1.7347 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.2643 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 2.6355 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03653299 $$$$ ZINC03656995 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 0.0420 5.2375 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 3.7875 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 3.1400 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 1.8104 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 1.1179 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 1.7649 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 3.1088 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.0316 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -0.2229 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -0.5819 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -1.8180 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9186 -1.9864 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5276 -3.1781 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8898 -3.3305 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6629 -2.3061 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -1.1213 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 -0.9590 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1255 0.2657 -1.5505 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.0067 -2.4629 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7636 -1.9998 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2517 -1.3916 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2515 -2.2388 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 0.6291 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8870 0.7515 0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 1.5734 0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 5.8666 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 5.4598 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 5.4350 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 3.6762 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 1.3125 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.0791 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 3.6154 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -2.6619 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -3.9745 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 -4.2480 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.0407 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5272 -2.7997 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7732 -1.2817 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 -2.8078 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 25 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > ZINC03656995 $$$$ ZINC03671532 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -1.4347 8.7122 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 7.4016 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 6.1497 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 5.2670 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 6.0732 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 7.2304 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 3.7880 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 3.1670 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 1.7885 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 1.0242 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 1.6340 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 3.0115 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 3.7748 2.0951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 4.1245 -2.3198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 5.7784 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 5.6531 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 5.5772 -1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 5.3407 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 6.3501 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 6.1170 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2794 4.8793 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3868 3.8558 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 4.0961 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8946 2.5334 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1183 1.6479 -2.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 8.9576 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 9.4985 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 8.6285 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 1.3065 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -0.0532 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 1.0318 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 7.3215 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 6.9069 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3440 4.7009 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 3.3118 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9586 2.3518 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 M END > ZINC03671532 $$$$ ZINC03671991 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 4.2440 0.6259 2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 1.5275 2.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 0.9864 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 1.6716 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 1.1998 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 1.8945 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 3.0691 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.5398 1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 2.8414 2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 3.8143 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 5.1156 0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 5.4316 0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 4.3545 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 3.2583 0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 2.0386 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 1.0392 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 1.9485 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 0.8502 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0170 0.9862 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6710 2.1244 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0354 2.2473 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7613 1.2427 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1219 0.1104 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7573 -0.0244 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4807 1.4036 -0.9493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2534 3.6762 -0.1379 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 1.0387 3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -0.3731 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 0.5699 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 2.5266 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 1.5835 3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 0.2896 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 1.5292 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 4.4498 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 3.2047 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 -0.1232 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1071 2.9062 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5409 3.1269 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6945 -0.6686 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 -0.9073 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03671991 $$$$ ZINC03806538 -OEChem-08230709433D 46 49 0 0 0 0 0 0 0999 V2000 0.5381 9.6541 -3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 8.7324 -3.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 7.5857 -3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 7.3536 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 6.1884 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 5.2530 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 5.4752 -3.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 6.6452 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 6.8691 -5.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 4.5520 -4.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 3.3733 -3.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 5.9400 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 5.2378 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 3.8595 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 3.1603 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 1.7833 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 1.7450 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 3.1415 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 3.8808 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 3.2969 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 5.3530 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 5.9807 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 7.3722 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 8.1123 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 7.4843 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 6.1203 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 9.8462 0.0731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 10.5231 -3.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 9.1705 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 9.9715 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 8.0839 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 4.3459 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 7.3319 -5.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 2.7225 -3.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 3.6500 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 2.8482 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 6.8925 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 5.3303 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 3.6990 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 1.2482 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 1.1927 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 7.8709 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 8.0775 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 5.6371 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 23 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03806538 $$$$ ZINC03806543 -OEChem-08230709433D 46 49 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 1.1819 2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 0.3923 2.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 0.0250 3.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.4339 4.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 1.2192 4.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 1.5951 3.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 2.3661 3.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 1.6206 5.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 1.1969 7.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -0.8288 3.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -2.2434 3.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -2.8661 4.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.1501 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 -2.7747 7.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -4.1135 7.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -4.8340 6.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 -4.2195 4.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -4.9776 3.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -6.1535 3.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -4.2593 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -2.9024 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 -2.2231 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -2.8798 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 -4.2228 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -4.9139 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -4.8516 -1.1359 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -2.0223 -1.3983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 0.0671 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 0.1411 5.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 1.8611 3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 1.5749 7.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 1.5848 8.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 0.1077 7.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -0.6250 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -0.5976 4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -1.1079 6.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 -2.2168 8.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 -4.5888 8.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -5.8754 6.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -1.1802 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -5.9567 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 23 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03806543 $$$$ ZINC03821111 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -2.6656 0.4833 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -0.3372 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 -0.6655 2.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -0.1724 3.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 0.6441 3.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 0.9721 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.8003 1.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 1.3930 0.0069 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 2.3564 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 1.1563 -1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 -0.1508 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -1.2756 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -2.4881 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -2.5776 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -1.4552 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -0.2364 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 0.8703 2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -1.5674 2.9644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -3.8992 -0.9982 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 -1.4934 2.8719 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 -2.7545 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 -3.2660 4.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 -1.9626 4.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 -0.8465 3.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 0.7420 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 -0.7207 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -0.4278 4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 1.0273 3.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 2.6128 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -1.2080 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -3.5250 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 0.9656 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 -3.4704 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 -2.5565 4.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -3.9189 5.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3544 -3.7803 3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8992 -1.7888 5.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3395 -2.0152 4.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -0.1359 4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 -0.3330 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 32 1 0 0 0 0 20 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03821111 $$$$ ZINC03823960 -OEChem-08230709433D 42 44 0 1 0 0 0 0 0999 V2000 3.0980 4.0910 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 3.7427 -0.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1094 4.4423 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 3.8347 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 2.7940 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 2.8803 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 4.0032 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 5.0419 2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 4.9574 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 2.3758 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 2.3624 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 1.3577 -0.1657 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0888 2.3323 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 2.2861 -0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 3.3960 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 4.6043 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.7205 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -0.1445 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4748 -0.8502 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -2.1385 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -2.7167 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -2.0105 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -2.8346 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 -2.1780 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1403 -1.0109 0.3978 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9243 -3.0304 1.1233 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4489 -1.8498 2.4073 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 4.0245 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 5.1052 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 3.3914 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 1.9150 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 2.0689 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 4.0691 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 5.9191 2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 5.7688 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 1.2489 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -0.4699 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.8567 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3305 -0.4008 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -3.7196 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -2.4607 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > ZINC03823960 $$$$ ZINC03848775 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -1.9115 4.5654 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 3.5831 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 4.0472 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 3.1514 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 1.8191 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4053 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 2.2906 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 -0.3953 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 0.6853 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -1.7067 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -0.8226 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -2.1019 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 -2.9313 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 -2.3840 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 -3.1869 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 -4.5859 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -5.4366 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 -6.7863 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 -7.3413 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 -6.5494 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -5.1502 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 -4.3055 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 3.6252 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 3.7794 -1.3283 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 4.8523 0.6598 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 2.6836 0.6404 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 4.8084 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 4.1244 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 5.4741 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 5.1075 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -2.4461 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 -1.8808 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 -1.3114 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -2.7522 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 -5.0218 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 -7.4369 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -8.4152 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -6.9929 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -4.7221 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > ZINC03848775 $$$$ ZINC03849661 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 0.1631 1.1277 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 0.0043 0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -0.3598 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.7172 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -1.7810 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 -2.4982 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -2.1522 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 -1.0772 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -0.3693 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -2.9133 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -4.2595 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -5.1746 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -4.7643 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -6.4749 -0.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 -7.6603 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -8.6344 -0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2629 -8.1739 -0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 -6.8859 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1874 -5.3948 -0.0975 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 -7.7904 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 -8.7816 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -8.8938 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -8.0341 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -7.0530 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -6.9264 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -8.1867 -0.1510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 1.5665 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.8804 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.7722 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -1.0899 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -0.7906 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 0.5302 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -2.0442 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 -3.3262 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 -0.8066 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 0.4594 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -2.4040 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -9.4559 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -9.6567 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 -6.3854 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -6.1605 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03849661 $$$$ ZINC03849664 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 2.4125 -2.7671 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 -2.0494 -1.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 -2.7947 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -0.6596 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.0531 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 1.4221 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 2.1043 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 1.3827 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 0.0138 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 3.5693 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 4.2758 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 5.7123 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 6.4641 -0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 6.1646 -0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 7.3866 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 7.1639 -0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 5.9165 -1.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 5.2767 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 3.7105 -1.3901 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 8.6923 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 9.8518 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 11.0671 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 11.1403 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 9.9946 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 8.7728 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 12.6747 0.3945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -2.0585 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -3.4996 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -3.2773 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 -2.9265 -2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -3.7709 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -2.2412 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -0.4736 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 1.9738 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 1.9042 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -0.5431 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 4.0866 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 9.7967 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 11.9642 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 10.0581 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 7.8801 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03849664 $$$$ ZINC03849689 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -4.6635 3.9500 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 3.3668 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 2.5748 2.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 3.7272 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 3.0858 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 3.6407 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 2.9950 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 1.7766 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 1.2216 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 1.8789 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 1.1350 -1.3028 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 1.0834 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 1.7945 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 3.2228 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 3.9591 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 3.6882 -0.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 4.9312 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1128 6.1908 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 7.2468 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3407 7.0511 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8718 5.8030 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 4.7254 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 3.4101 -0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 2.8123 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 1.2488 -0.1633 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8175 4.6388 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 3.1472 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 4.4859 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 4.5801 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 3.4272 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 0.2824 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 0.0078 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 6.3472 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 8.2306 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9992 7.8846 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9419 5.6577 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03849689 $$$$ ZINC03849693 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 4.1299 0.0240 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 0.6926 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 0.8154 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 1.1518 -1.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 1.7423 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.9921 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 1.5866 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 2.9476 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 3.6992 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 3.0954 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 4.1080 -0.3970 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 3.5854 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 2.8215 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3365 3.2300 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 4.4018 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2682 2.2683 -0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6745 2.2113 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6552 3.1849 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9866 2.8191 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3440 1.4849 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3786 0.5056 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0274 0.8617 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8725 0.1487 -0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8579 0.9612 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 1.0492 -0.3656 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4871 0.0055 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 0.5795 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -0.9965 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -0.0584 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 1.0034 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 4.7502 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 4.6621 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 4.2251 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7537 3.5768 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3882 1.2112 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6640 -0.5317 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03849693 $$$$ ZINC03849715 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 3.7354 -0.8279 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -0.0096 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 0.1217 0.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 0.5736 -1.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 1.3445 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 0.7992 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 1.5771 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 2.9179 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 3.4630 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 2.6768 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 3.3504 -0.3925 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.7505 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 3.1697 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 3.7942 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 5.0022 -0.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2120 2.9885 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6061 3.1516 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4246 4.2680 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7915 4.1139 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3457 2.8498 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5431 1.7303 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1581 1.8717 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1286 0.9860 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 1.6314 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 1.4408 -0.0015 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -0.1841 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -1.6130 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -1.2784 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 -0.2358 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 1.1530 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 4.4976 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 4.8250 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9967 5.2542 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4323 4.9833 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4158 2.7421 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9814 0.7488 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03849715 $$$$ ZINC03849826 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 0.1488 -2.6662 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -2.1680 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -0.6611 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 0.0365 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 1.4150 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 2.1091 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 1.3961 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 0.0177 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 3.5786 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 4.2587 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 3.7510 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 2.5631 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 4.6428 0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 4.6349 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 5.8735 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 6.6605 0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 5.9711 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 6.0120 0.1565 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 3.4454 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 3.1503 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 2.0383 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6241 1.2149 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7676 1.5003 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 2.6073 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 2.9604 -2.2367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -2.2917 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -2.3056 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -3.7561 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -2.5425 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 -2.5286 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -0.5007 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 1.9578 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 1.9243 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -0.5340 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 4.1174 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 3.7913 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3379 1.8093 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 0.3451 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7394 0.8534 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03849826 $$$$ ZINC03849830 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -12.9542 0.7924 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2587 1.3928 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7660 1.2519 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1293 0.1204 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7641 -0.0163 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 0.9931 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6739 2.1317 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0391 2.2549 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5661 0.8555 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 1.9591 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 2.0577 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 1.0615 0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 3.2819 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 3.8457 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 5.1476 0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 5.4566 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 4.3740 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2405 3.6859 -0.2740 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 3.1070 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 3.3312 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 2.6336 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 1.7215 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 1.4982 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 2.1849 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 1.9037 2.8580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.6287 1.3184 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0339 0.8943 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6955 -0.2631 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5175 2.4483 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5842 0.8668 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7037 -0.6575 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2688 -0.8997 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1087 2.9132 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5434 3.1345 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -0.1235 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 4.0457 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 2.8029 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 1.1813 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.7850 2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03849830 $$$$ ZINC03849852 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 0.0359 -2.7114 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -2.0400 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.6833 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 0.0307 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 1.4064 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.0871 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 1.3626 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 -0.0129 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 3.5541 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 4.2436 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 5.6909 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 6.4710 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 6.1222 0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 5.2065 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 3.6370 0.1195 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 5.8173 0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 7.1384 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 7.3734 0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8443 8.1695 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 9.5172 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4911 10.4721 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8220 10.0952 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 8.7587 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1859 7.7943 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8413 8.2938 0.7195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -2.4034 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -2.4542 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 -3.7888 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -0.4952 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 1.9601 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 1.8823 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -0.5726 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 4.0853 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 9.8135 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2260 11.5163 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5931 10.8463 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4570 6.7517 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03849852 $$$$ ZINC03850217 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -7.1260 13.1408 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 11.7809 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 10.6578 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5881 9.4101 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 9.2809 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 10.4210 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 11.6619 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 7.9549 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 7.8468 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 6.6588 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 5.5667 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 6.8226 0.4077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 6.0294 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 6.8083 0.7352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 8.0155 0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 8.0755 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 9.1080 -0.1520 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 4.5777 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 4.0327 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 2.6766 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 1.8558 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 2.3895 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 3.7448 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 0.1497 1.8278 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7366 13.3609 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3446 13.8945 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7527 13.1505 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1233 10.7593 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1059 8.5349 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 10.3293 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 12.5432 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 7.0663 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 4.6718 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 2.2539 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 1.7436 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 4.1604 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC03850217 $$$$ ZINC03850321 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -3.4339 3.9257 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 4.3231 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 5.4867 -0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 3.3848 -0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 2.0515 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 1.3881 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 2.4089 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 3.6365 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 4.7984 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 4.7372 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 3.5236 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 2.3600 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -0.7129 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -0.1673 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 1.0027 1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -1.2411 1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -2.3518 1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -2.0651 0.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -3.7204 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 -3.9281 2.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -5.2107 3.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -6.2923 2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -6.0913 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -4.8133 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -4.5639 0.6105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -7.5454 3.0183 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -5.4139 3.7976 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 2.8472 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 4.4344 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 4.2079 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 1.5899 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 5.7488 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 5.6430 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 3.4890 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 1.4154 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -0.5131 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -3.0870 3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -6.9362 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03850321 $$$$ ZINC03850324 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 4.9075 6.0792 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 5.7154 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 6.5846 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7301 4.4236 -0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 3.3625 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 2.1989 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 2.5827 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0240 3.9837 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2348 4.6442 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3884 3.9216 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3527 2.5374 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1595 1.8651 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 0.8849 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 0.6841 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -0.5848 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 -1.6808 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -0.2739 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 1.0460 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 1.6222 -0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 1.7521 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 1.0540 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 1.7187 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 3.0809 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 3.7775 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 3.1218 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 3.9972 -1.1000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 3.7279 -1.4658 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 1.0443 -0.9331 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 5.1697 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 6.6752 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 6.6559 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 3.4300 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2729 5.7225 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3277 4.4390 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2629 1.9831 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1337 0.7864 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 0.0390 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -0.0044 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 4.8357 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03850324 $$$$ ZINC03850781 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -1.1574 -0.2088 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 0.2330 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 1.5832 -0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 2.1317 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 1.3878 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 1.9491 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 3.2538 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 4.0083 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 3.4550 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 4.2516 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 5.6048 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 6.5817 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 6.2264 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 7.8766 0.3603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 8.2249 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 6.6810 0.1515 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 9.5192 0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 10.0659 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 9.1155 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 11.5158 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 11.9641 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 13.3129 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 14.2223 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 13.7814 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 12.4340 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 15.5427 1.0384 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 0.4392 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 -1.2387 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -0.1418 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 0.1660 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -0.4150 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.3687 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 1.3655 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 3.6812 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 5.0246 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 3.7625 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 11.2564 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 13.6608 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 14.4936 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 12.0912 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03850781 $$$$ ZINC03851262 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -2.3637 3.5586 2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.9305 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 1.9948 1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 1.3452 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 1.6099 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 0.9634 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 0.0302 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -0.2323 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 0.4209 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.6663 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 0.0401 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 1.5195 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 2.1576 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 2.1418 -0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 1.4784 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2657 0.1169 -0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 -0.6464 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 -1.8613 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 -0.5008 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0244 -0.8030 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2590 -1.4112 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9919 -1.7195 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4923 -1.4204 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2591 -0.8067 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7729 -0.5097 1.8574 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6844 2.3986 -0.5086 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 4.0732 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 2.7777 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 4.2723 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 2.4159 3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 3.7113 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 2.3283 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 1.1694 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 -0.9496 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 0.2196 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -1.7328 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -0.5626 -2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6527 -1.6460 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9570 -2.1946 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0671 -1.6625 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1709 3.7106 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03851262 $$$$ ZINC03851265 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 0.1841 2.0080 8.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 2.5420 7.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 3.8293 7.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 4.4465 6.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 5.7022 5.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 6.3286 4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 5.7036 3.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 4.4401 3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 3.8216 4.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 6.3690 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 5.6634 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 6.2306 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 7.3436 -0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 5.4918 -1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 4.2926 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 3.6886 0.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 4.3107 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 3.7726 2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.4017 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.2867 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.0200 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -0.1392 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 0.9683 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 2.2396 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 3.3221 0.5009 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 3.4127 -2.4492 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 1.9251 9.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 2.6924 9.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 1.0261 8.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 2.6250 6.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 1.8576 6.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 6.1821 6.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 7.3028 4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 3.9561 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 2.8471 5.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 7.4120 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 1.4093 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 -0.8475 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -1.1310 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 0.8407 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 4.3598 -3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03851265 $$$$ ZINC03851292 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 8.8222 8.9258 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 8.2536 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0935 8.4203 -0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 7.5179 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 7.9898 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 9.3158 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 9.5278 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 10.7102 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 11.6584 -1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 11.4466 -1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 10.2804 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 7.3392 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 5.9912 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 5.2531 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 5.8137 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 3.9520 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 3.3237 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 3.9265 -0.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 5.2342 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 5.7699 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 3.1742 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 2.9276 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 2.1859 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 1.6835 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 1.9333 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 2.6746 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 0.9531 0.4281 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 1.6113 -1.5360 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5864 9.9881 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 8.4664 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 8.8017 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7503 7.1913 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1168 8.7129 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 6.5699 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1685 10.8855 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 12.5751 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 12.1977 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 10.1170 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 7.8896 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 3.3158 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 1.9938 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 1.5441 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 2.8657 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 1.4011 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC03851292 $$$$ ZINC03851294 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 6.7552 0.8676 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 0.7972 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 2.0738 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 2.3337 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 3.6306 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 4.1930 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 3.1739 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3502 3.4109 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 4.6339 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 5.6399 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 5.4253 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 4.2808 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 3.6202 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 4.1918 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 5.2662 0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 3.5018 -0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 2.3457 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 1.7418 -1.4292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 2.3196 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 1.7819 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.5026 -2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -0.6241 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -1.8432 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.9441 -3.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -0.8224 -4.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 0.3993 -3.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -3.1386 -4.0092 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 1.5271 -1.6563 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 1.6673 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 1.0679 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 -0.0821 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 -0.0024 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 0.5970 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 1.6377 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0950 2.6335 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7019 4.8121 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 6.5955 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 6.2100 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 5.2927 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -0.5466 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -2.7191 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -0.9031 -5.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 1.2738 -3.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 2.4577 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC03851294 $$$$ ZINC03852302 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 2.2652 -11.2243 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -10.3137 0.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 -9.0548 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -8.7047 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -7.4256 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -6.4885 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -6.8287 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -8.1233 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -5.8322 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -4.5358 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -3.4091 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -3.5588 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 -2.2125 -0.7925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -2.0964 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 -3.7323 -0.7724 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -0.8652 -1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.1331 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.9000 -0.9983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 1.3157 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 1.9672 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 3.3159 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 4.0192 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 3.3756 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 2.0284 -1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 5.8658 -2.6095 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -10.8324 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -12.1906 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -11.3447 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -9.4346 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -7.1609 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -5.4919 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -8.3944 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -6.1317 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 1.4183 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 3.8226 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 3.9289 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.5272 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03852302 $$$$ ZINC03852305 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 4.0255 6.5482 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 5.4150 -1.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 5.5582 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 6.7625 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 6.9079 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 5.8537 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 4.6459 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 4.4863 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 3.2059 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 2.0777 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 0.7337 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 0.4936 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -0.2186 0.9485 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 0.1013 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 1.8250 0.5444 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -0.9503 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -1.9881 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -1.5974 1.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -3.3601 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -4.3599 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -5.6334 2.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 -5.9205 2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -4.9331 2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 -3.6551 2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 6.0714 1.2459 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 6.8259 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 7.3837 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 6.2994 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 7.5890 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 7.8492 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 3.8257 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 3.1601 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 -4.1378 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -6.4083 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -6.9194 2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -5.1629 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -2.8851 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03852305 $$$$ ZINC03852433 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 0.5039 -2.7215 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -2.2042 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -2.6970 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -2.7241 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -0.6974 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.0205 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 1.3618 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 2.0671 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 1.3903 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 0.0080 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.8290 0.0167 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 4.2504 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 4.2208 -0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 4.3487 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 5.0527 2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 5.4563 3.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 5.2003 4.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 5.6288 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 5.3546 6.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 4.6530 6.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 4.2221 4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 4.4877 3.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 4.0576 2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 3.3768 2.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 4.2940 7.2599 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 -2.3511 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -3.8114 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -2.3704 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -2.3285 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -3.7869 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -2.3267 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 -2.3731 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -3.8141 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -2.3557 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.5715 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 1.8907 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 1.9414 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.5208 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 5.2738 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 6.1742 6.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 5.6861 7.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 3.6789 4.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 5.9677 3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 39 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC03852433 $$$$ ZINC03853095 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 0.6631 2.3992 4.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 2.5503 3.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 1.9267 2.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 1.9711 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 2.5947 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 2.6445 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 2.0553 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 1.4300 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 1.3821 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 0.7645 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.6353 -2.7372 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 3.3108 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 3.5078 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0873 4.0147 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8380 4.3354 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4499 4.0971 -2.7333 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6438 3.7592 -3.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 3.2350 -2.8879 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 3.8041 -5.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 3.3969 -6.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 3.4461 -7.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 3.8874 -7.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 4.2873 -7.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1464 4.2485 -5.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 1.3407 4.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 2.8749 5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 2.8744 4.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 2.0751 3.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 3.6088 3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 3.0472 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 2.0918 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -0.1763 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 3.6448 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 3.0483 -5.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 3.1355 -8.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 3.9196 -8.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3436 4.6310 -7.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9114 4.5612 -4.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > ZINC03853095 $$$$ ZINC03853291 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 8.2208 6.5091 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 5.2413 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 4.2468 -2.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 5.2170 -0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 4.0763 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2939 2.9646 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 1.8055 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 1.7468 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 2.8693 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 4.0244 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 0.5160 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.5842 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 1.7891 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 2.9341 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 1.3495 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 0.0152 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 -0.4492 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -0.8174 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -0.2296 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -1.0126 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -2.3801 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -2.9701 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -2.1969 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -2.9367 -0.1152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 -3.3583 0.5430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8616 7.2923 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2797 6.3300 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 6.8218 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2918 3.0112 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 0.9429 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 2.8288 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 4.8909 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -0.4448 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.8362 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 -0.5589 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 -4.0365 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03853291 $$$$ ZINC03853367 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 15.2920 -4.8688 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0935 -4.0513 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2059 -2.8417 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2760 -2.4801 -0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0287 -1.9560 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1465 -0.7009 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0588 0.1198 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8232 -0.2968 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7085 -1.5535 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7972 -2.3734 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 0.5827 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4087 0.0487 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 -1.3491 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8693 -2.2710 -0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 -1.3821 -0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -0.1503 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 0.6972 -0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 0.1984 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -0.6057 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -0.0738 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -0.7418 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -0.0750 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 1.2769 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 1.9652 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 1.3019 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.7796 -0.3462 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -2.2819 -1.3129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.6490 -5.0632 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0633 -4.3430 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0635 -5.8139 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0984 -0.3803 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1501 1.0891 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7587 -1.8744 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7084 -3.3430 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7694 1.6493 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -1.7928 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -0.6086 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 1.7865 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 3.0163 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03853367 $$$$ ZINC03853756 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -1.3186 1.9168 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 1.2200 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -0.1069 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -0.7531 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -0.0411 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 1.2910 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 1.9178 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.3683 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -0.9340 -0.5419 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.8784 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 0.1502 -0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -2.1023 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -2.3106 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8209 -1.1777 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 0.0467 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3918 1.1042 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5731 0.9577 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8826 -0.2507 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0184 -1.3193 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1473 -0.3967 -1.7682 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4210 -1.4586 -2.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9143 0.5451 -1.8595 O 0 5 0 0 0 0 0 0 0 0 0 0 10.7689 2.4153 -0.5579 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -3.2402 0.1189 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -2.1221 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 -2.0186 -0.2833 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 2.3615 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 2.6983 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 1.1946 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 -0.6447 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 1.8381 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 3.9951 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 3.6051 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 3.5539 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 -3.3089 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5949 0.1624 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1575 2.0496 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2631 -2.2622 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03853756 $$$$ ZINC03853780 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 0.1938 3.2064 4.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 2.9271 3.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 2.5927 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 2.3343 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 2.4158 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 2.7494 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 3.0061 3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 2.7487 2.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 2.9823 2.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 3.2830 3.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 2.8637 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7367 3.0450 2.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 3.0535 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6146 3.2492 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6692 3.2558 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9662 3.0701 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2166 2.8759 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1694 2.8596 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4143 2.6628 3.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3457 3.5201 -2.6290 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 2.4161 0.3447 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 2.4129 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 2.2182 0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 1.9717 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 4.2680 4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 2.9294 5.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 2.6237 4.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.5341 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 3.2672 4.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9247 3.1830 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6058 3.3942 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7863 3.0776 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2301 2.7320 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5747 3.4773 3.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.8900 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 2.4501 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 2.3128 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 29 1 0 0 0 0 8 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03853780 $$$$ ZINC03853804 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -10.6580 -0.0134 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6908 1.1391 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1645 2.4414 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2945 3.5067 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9225 3.2710 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4519 1.9530 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3375 0.8920 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 2.0212 0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 1.1430 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -0.0559 0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 1.6776 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 1.0144 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 1.7549 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 3.1099 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 3.7987 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 3.1522 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 1.8101 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 1.1075 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.1287 -0.4789 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4384 -0.0514 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 1.7480 -0.4352 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6571 4.0285 0.2389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 3.4358 0.1671 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 3.3649 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 4.0869 0.4323 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8190 4.9185 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9855 -0.2874 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1664 -0.8666 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5216 0.2801 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2247 2.6221 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9724 -0.1237 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -0.0577 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 3.6151 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 4.8452 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 0.0613 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0398 5.2624 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7285 4.9458 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0679 5.5685 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 25 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03853804 $$$$ ZINC03853806 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -1.3174 1.9184 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.2212 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -0.1057 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 -0.7522 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.0405 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 1.2917 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 1.9187 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.3694 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -0.9337 -0.5416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 -0.8784 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 0.1502 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 -2.1022 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 -2.3104 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -1.1776 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5147 0.0468 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 1.1044 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5734 0.9580 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -0.2505 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0192 -1.3191 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1483 -0.3962 -1.7629 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4222 -1.4580 -2.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9152 0.5457 -1.8538 O 0 5 0 0 0 0 0 0 0 0 0 0 10.6715 2.2960 -0.5390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -3.2399 0.1195 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -2.1217 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -2.0179 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 2.3631 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 2.6999 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 1.1964 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -0.6432 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 1.8386 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 3.9959 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 3.6062 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 3.5555 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2741 -3.3087 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 0.1624 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1562 2.0497 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2642 -2.2619 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03853806 $$$$ ZINC03853924 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -4.6560 -6.6330 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 -5.5987 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -4.9070 -0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -5.4458 0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -4.5695 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -5.0424 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -4.1578 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -2.7982 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -2.3096 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -3.2085 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.8647 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -0.0080 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -0.3576 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 0.8084 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 1.8635 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 1.4684 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 2.1862 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 0.9147 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3914 -0.2391 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -0.1330 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 1.1141 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 2.2619 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 2.1696 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 1.2502 0.0050 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -7.1545 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6030 -6.1435 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 -7.3492 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -6.1062 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -4.5338 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -2.1106 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -2.8401 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -0.4712 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -1.3512 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -1.2122 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3757 -1.0244 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 3.2316 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 3.0656 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC03853924 $$$$ ZINC03853960 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 1.0485 -9.5732 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -8.4460 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 -7.8934 2.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -8.0557 0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -6.9661 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 -5.7287 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -4.6190 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -4.7389 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 -5.9885 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -7.0938 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -8.3075 0.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 -8.3654 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 -3.5616 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -2.3655 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -1.0699 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 -0.8276 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9379 -0.2107 -1.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 -0.8756 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 -2.1313 -0.9671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -0.2614 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 1.0951 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 1.6632 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 0.8936 -2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -0.4512 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.0340 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -2.7205 -1.5894 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 -1.4076 -2.7076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -10.5198 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -9.4218 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 -9.5931 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -5.6361 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -3.6574 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -6.0861 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -9.3884 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 -8.0439 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 -7.7079 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7227 -3.6303 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 1.6977 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 2.7118 -2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 1.3434 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03853960 $$$$ ZINC03853961 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 5.4880 -1.3649 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 -1.0194 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -1.7403 -0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.0895 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 0.3974 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 1.4035 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 1.7237 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 1.0461 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 0.0296 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -0.2914 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -0.6953 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -0.0143 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 1.4480 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7978 2.3085 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 1.6255 0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.4179 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -0.5486 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 0.2138 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8843 1.3125 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2405 1.1153 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7512 -0.1677 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9059 -1.2622 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -1.0797 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 -2.4528 0.5783 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5568 -2.8670 0.9367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 -0.6041 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 -2.3351 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -1.4052 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 1.9384 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 2.5070 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 1.2956 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -1.0734 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -1.7629 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4882 2.3146 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9062 1.9645 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8143 -0.3155 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03853961 $$$$ ZINC03853963 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -1.7572 0.9173 2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.5097 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 2.2014 3.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 1.2688 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 1.9142 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 3.0145 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 3.6758 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 3.2312 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 2.1179 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 1.4687 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 3.9272 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0900 3.2048 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 1.7425 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3229 0.9163 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5295 1.5166 -0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 2.6979 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3559 3.6928 -0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6323 2.8484 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 1.7226 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7913 1.8698 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3647 3.1292 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5799 4.2502 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2154 4.1182 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2302 5.5251 -0.5389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3092 5.8252 -0.9393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -0.1700 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 1.2205 3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 1.2729 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 3.3533 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 4.5327 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 1.7709 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 0.6110 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 5.0061 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9872 0.7388 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4101 0.9996 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4297 3.2377 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03853963 $$$$ ZINC03854023 -OEChem-08230709433D 35 38 0 0 0 0 0 0 0999 V2000 1.3838 3.0148 3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 2.2356 2.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 2.1278 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 2.7524 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 2.6439 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 1.8981 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 1.2741 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 1.3823 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 0.7644 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 0.1586 -2.7591 I 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 3.3105 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 3.5072 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 4.0112 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 4.3249 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 4.1108 -2.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6591 4.5228 -3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 4.9951 -2.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8630 5.3283 -3.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6346 5.1921 -5.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4252 4.7234 -5.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4206 4.3825 -4.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 3.9055 -4.9103 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6195 3.7490 -3.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 3.2305 -2.8798 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 2.5830 3.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 4.0368 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 3.0188 4.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 3.3267 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 1.8123 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -0.1374 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 3.6444 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0611 5.1022 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8160 5.6967 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4114 5.4562 -5.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2538 4.6202 -6.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03854023 $$$$ ZINC03854413 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 1.1940 -3.4139 -2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -2.0924 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -1.6283 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -0.4569 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 0.2269 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 1.4331 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 1.9394 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 1.2500 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 0.0532 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -0.6222 1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 1.8821 2.6329 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 2.1645 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 3.5190 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 4.4395 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 4.0239 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 5.7530 -0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 6.9360 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 7.1792 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 8.4780 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 9.5361 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 9.3087 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 7.9992 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 7.4639 -0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0467 6.1677 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 4.6636 -0.2597 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -4.1548 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -3.2605 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -3.7679 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.3515 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 -2.2458 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -0.1676 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 2.8692 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -0.3741 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 1.6252 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 6.3577 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 8.6705 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 10.5473 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 10.1375 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03854413 $$$$ ZINC03854414 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 6.0164 -0.6384 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -0.1136 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 1.3114 1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 1.9407 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.2035 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 1.8541 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 3.2498 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 3.9775 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 3.3296 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 4.0522 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 5.7076 0.2683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -0.2610 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -1.2564 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -0.9342 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -2.5313 -0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -3.7553 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -4.0983 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -5.4141 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -6.3898 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -6.0627 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 -4.7350 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -4.1126 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -2.8410 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -1.2856 -0.4335 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -1.7253 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 -0.3477 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 -0.2160 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -0.4043 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -0.5360 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.1277 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 3.7556 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 4.3270 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.5657 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -3.3412 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -5.6844 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -7.4151 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 -6.8278 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03854414 $$$$ ZINC03855353 -OEChem-08230709433D 43 47 0 0 0 0 0 0 0999 V2000 -3.2378 5.7530 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 4.5128 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 4.6131 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 3.4615 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 2.2213 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 2.1360 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 3.2820 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 3.1934 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 1.2569 -0.7464 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -0.0717 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -0.7397 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -0.6940 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -2.0005 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -2.9872 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 -2.7964 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -3.9464 0.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -4.0941 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 -4.9047 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -4.3752 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 -5.0517 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -4.3387 -1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -4.9723 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -6.3151 -2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -7.0290 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -6.4047 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 0.7295 -0.2558 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 1.9632 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 3.2358 -0.8411 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 6.1871 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 6.4763 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 5.4925 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 5.5750 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 1.1787 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 3.3073 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 3.9851 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 2.2237 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -2.3124 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -1.8847 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 -3.2915 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -4.4199 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 -6.8079 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -8.0772 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -6.9631 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 32 1 0 0 0 0 4 28 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > ZINC03855353 $$$$ ZINC03855463 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -1.2592 -1.9387 -4.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 -1.5370 -3.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -0.3338 -2.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 0.1629 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -0.4932 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 0.0207 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 1.1981 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 1.8455 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 1.3341 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 1.9799 -1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 1.8980 1.6667 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -0.6714 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 -2.0261 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -2.9814 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -2.6013 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -4.2869 0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -5.4931 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 -5.7789 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -7.0917 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -8.1214 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -7.8515 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -6.5275 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -5.9534 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -4.6604 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1201 -3.1266 0.1835 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -2.1028 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -1.1431 -4.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -2.8565 -4.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 -1.3729 -3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 -2.3326 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -1.4001 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 2.7530 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 1.6909 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -0.1035 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -4.9797 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -7.3174 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -9.1439 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 -8.6584 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03855463 $$$$ ZINC03855464 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 7.3793 0.5341 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 1.3146 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3394 2.7127 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 3.5533 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 3.0427 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 3.9115 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 5.2936 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 5.7929 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 4.9300 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 5.4284 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 6.4727 0.2209 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 3.3757 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 2.0672 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.2859 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.7948 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -0.0082 0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -1.0798 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -1.1858 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -2.3978 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -3.5053 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 -3.4142 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -2.1938 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 -1.7947 1.2649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 -0.5333 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 0.8316 0.9430 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9843 0.8501 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9223 0.7285 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -0.5324 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 0.9986 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 1.1202 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 1.9763 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 6.8583 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 5.5121 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 4.0219 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 -0.3257 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 -2.4831 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 -4.4476 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -4.2808 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03855464 $$$$ ZINC03855518 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 1.4796 -3.0379 3.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -1.8141 2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -1.4770 1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 -0.4043 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 0.3038 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 1.4079 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 1.7879 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 1.0748 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -0.0205 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -0.7196 -0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 1.5839 -2.2595 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 2.1646 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 3.5191 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 4.4394 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 4.0237 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 5.7530 -0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 6.9358 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 7.1787 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 8.4775 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 9.5356 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 9.3084 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 7.9990 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 7.4639 -0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 6.1678 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 4.6638 -0.2637 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -3.2950 3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 -2.8121 3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -3.8786 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 -2.0399 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 -0.9734 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 0.0067 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 2.6388 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1338 -1.4511 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 1.6440 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 6.3572 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 8.6698 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 10.5467 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 10.1372 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03855518 $$$$ ZINC03855519 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 6.0171 -0.6380 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -0.1134 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 1.3116 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5296 1.9408 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 1.2036 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 1.8541 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 3.2498 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 3.9775 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 3.3299 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 4.0526 1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 5.8620 0.2556 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -0.2610 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -1.2565 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -0.9343 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -2.5314 -0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -3.7554 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -4.0986 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -5.4145 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -6.3902 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 -6.0630 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 -4.7352 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -4.1128 -0.8774 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -2.8411 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -1.2856 -0.4331 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -1.7250 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -0.3470 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -0.2158 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 -0.4044 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 -0.5356 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 0.1278 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 3.7556 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 4.3272 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.5657 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4199 -3.3415 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -5.6848 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -7.4157 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -6.8282 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03855519 $$$$ ZINC03856283 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 9.9642 2.9392 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 3.2049 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0317 4.3702 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 4.6205 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 3.6927 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2289 2.5199 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5844 2.2820 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 3.9513 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 2.9801 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 3.0536 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 4.0935 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 1.9351 0.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 0.7930 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 1.2641 0.7195 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -0.1776 1.3339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 0.2797 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.5498 1.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -0.5247 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 0.0672 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 -0.6867 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 -2.0260 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -2.6171 2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -1.8732 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 -2.9673 2.6528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3463 3.3498 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1428 1.8642 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4742 3.4114 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7402 5.0851 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3279 5.5298 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 1.8010 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 1.3751 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 4.9142 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 1.1131 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.2303 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -3.6622 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -2.3354 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > ZINC03856283 $$$$ ZINC03856434 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -5.5351 6.4886 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 5.7421 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 4.3755 -0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 3.5694 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 4.0894 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 3.2912 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.9347 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 1.4071 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 2.2314 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 0.0985 0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 1.5477 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 2.8195 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 3.6781 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 2.8284 1.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0819 1.6944 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 0.9357 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4734 1.3527 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 0.1476 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -0.1625 1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 0.7120 2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 1.9056 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 2.2306 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8660 0.2748 3.0334 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 7.5310 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 6.0278 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 6.4387 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 6.2028 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 5.7919 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 5.1320 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 3.7027 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 1.8342 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -0.0773 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 0.0737 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.5377 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 -1.0918 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 2.5836 3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 3.1621 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03856434 $$$$ ZINC03856435 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 4.7250 4.0355 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 3.1025 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 3.8544 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 3.1715 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 1.7997 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 1.1010 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 1.7626 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 3.1508 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 3.8440 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 3.8030 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 1.0164 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -0.3606 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -1.2553 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 -0.9402 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -2.5003 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -2.4150 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.1775 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -3.5765 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -3.3885 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -4.4778 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -5.7551 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -5.9479 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 -4.8674 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -7.2425 -0.4892 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 4.8078 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 3.4621 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 4.5014 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 2.6367 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 2.3302 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 1.2858 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 0.0374 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 4.9078 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 3.8397 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 1.5413 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.3925 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -4.3342 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -6.9465 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -5.0191 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03856435 $$$$ ZINC03856447 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -7.9379 2.9348 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2018 3.0002 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2719 2.9041 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0931 3.0273 -1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3216 3.1764 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3878 3.1660 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6260 2.9901 -2.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3924 3.5410 -3.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9612 3.5001 -4.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7548 2.9220 -5.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9822 2.3780 -5.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4217 2.4093 -3.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 2.7177 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 3.6959 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 3.1751 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 3.8695 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 3.1551 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 2.0764 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.4071 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 1.8053 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 2.8746 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 3.5512 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 0.8837 -0.3229 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 1.7104 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 0.8596 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 1.5170 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7452 3.9384 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8079 2.5160 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 2.3029 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 3.9963 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 3.9233 -4.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4151 2.8955 -6.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 1.9282 -6.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3805 1.9850 -3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 4.9402 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 1.7679 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 0.5727 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 3.1788 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 4.3842 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 26 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > ZINC03856447 $$$$ ZINC03856457 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 3.9453 7.5195 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 7.2150 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 5.9017 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 4.9260 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 3.5927 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 3.2214 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 4.2059 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 5.5372 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 6.5808 0.4670 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1285 6.2623 0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 7.7581 0.3630 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2691 1.7945 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 0.8111 -0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -0.3726 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -1.6417 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -2.8089 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 -2.7902 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -3.8928 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 -5.0147 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -5.0422 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 -3.9479 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -3.9830 1.5195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -6.4553 1.7492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -0.0058 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -0.7583 0.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 1.3445 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 8.6009 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 7.1060 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 7.0840 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 5.2137 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 2.8352 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 3.9234 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 -1.7769 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -1.9151 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -3.8806 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -5.8737 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 26 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03856457 $$$$ ZINC03856486 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 1.9052 3.1835 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 1.7970 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4734 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -0.3289 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.6416 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -0.9214 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 -0.5844 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 -1.4390 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 -2.6337 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -2.9759 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -2.1263 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 2.3764 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 2.8205 1.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 3.6302 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 4.2956 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 5.1290 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 6.0903 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4654 6.8665 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 6.7067 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 5.7653 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 4.9758 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4167 3.7968 2.7315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 6.2518 -0.3697 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 3.6427 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 4.2415 -1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 2.8513 -1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 3.5128 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 3.1714 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 3.8690 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 0.3459 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -1.1767 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 -3.3017 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -3.9097 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -2.3943 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 4.2026 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 7.6040 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5526 7.3209 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0666 5.6486 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 27 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > ZINC03856486 $$$$ ZINC03856501 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -7.9363 2.9340 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2012 2.9995 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 2.9036 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0940 3.0267 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3223 3.1756 -1.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3877 3.1651 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6279 2.9893 -2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 3.5398 -3.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 3.4987 -4.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 2.9205 -5.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9858 2.3768 -5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4244 2.4085 -3.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 2.7172 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 3.6956 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 3.1749 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 3.8694 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 3.1553 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 2.0817 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 1.4125 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 1.8060 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 2.8705 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 3.5467 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 0.9603 -0.3187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 1.7102 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 0.8595 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 1.5166 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7435 3.9376 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8059 2.5151 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0679 2.3021 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 3.9951 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 3.9216 -4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 2.8939 -6.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6022 1.9270 -6.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3831 1.9843 -3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 4.9400 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 1.7767 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 0.5820 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 3.1711 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 4.3758 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 26 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > ZINC03856501 $$$$ ZINC03856503 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 5.1954 0.1815 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 0.5144 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 1.6776 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 1.4425 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 0.2448 0.7075 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -0.2660 0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 2.3667 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 1.8633 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.7284 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 4.0919 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 4.5970 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 3.7418 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 2.8678 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 3.8842 -1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 4.8081 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 6.0181 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 6.8101 -3.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0407 8.2076 -3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 8.9442 -4.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4592 8.3075 -5.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 6.9263 -5.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 6.1739 -4.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 6.0705 -7.2176 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 4.2349 -3.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 4.7301 -4.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 3.0403 -2.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 0.5036 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -0.8949 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 0.6951 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 0.7987 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 2.3398 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 4.7648 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 5.6628 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 4.1373 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3371 6.3843 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 8.7063 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 10.0216 -4.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 8.8911 -6.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 5.0973 -4.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 26 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > ZINC03856503 $$$$ ZINC03856505 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 1.4663 2.2311 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.8013 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 -0.1153 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -1.3221 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -0.9708 -0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 0.1781 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 -2.6463 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -2.7295 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -3.9646 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 -5.1180 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -5.0412 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -3.8117 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.0602 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 0.4609 -1.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 0.5150 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 0.8889 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 1.0475 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2422 1.6593 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5159 1.8045 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6077 1.3471 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4286 0.7415 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1593 0.5827 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9358 -0.1840 -3.3422 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2086 1.5351 0.5930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 0.0883 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 -0.0078 1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -0.1672 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 2.7053 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 2.2531 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 2.7690 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 -1.8295 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 -4.0306 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -6.0823 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -5.9450 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -3.7529 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 1.0653 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 2.0157 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 2.2758 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2845 0.3887 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 27 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > ZINC03856505 $$$$ ZINC03856507 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 5.1956 0.1815 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 0.5144 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 1.6775 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 1.4425 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 0.2450 0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -0.2659 0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 2.3668 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 1.8635 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 2.7285 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 4.0920 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 4.5972 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 3.7419 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 2.8674 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 3.8841 -1.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 4.8081 -2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 6.0183 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 6.8104 -3.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 8.2079 -3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2028 8.9447 -4.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 8.3083 -5.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 6.9269 -5.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 6.1743 -4.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 6.1414 -7.0839 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 4.2346 -3.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 4.7297 -4.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 3.0395 -2.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 0.5036 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -0.8949 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 0.6950 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 0.7988 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 2.3400 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 4.7651 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 5.6629 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 4.1374 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 6.3847 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 8.7064 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 10.0220 -4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 8.8921 -6.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 5.0977 -4.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 26 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > ZINC03856507 $$$$ ZINC03856509 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 1.3881 2.3420 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 1.0488 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 0.8659 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -0.5770 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -1.0200 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 -0.1449 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -1.3556 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -0.7706 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9028 -1.4981 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -2.8092 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -3.3968 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -2.6769 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 1.8614 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 2.5712 1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 3.3906 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 4.2944 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 5.2138 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 5.8273 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 6.6896 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5584 6.9521 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7748 6.3511 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 5.4798 1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 4.7220 3.3126 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2293 6.6891 2.1396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 3.1033 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 3.6136 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 2.1569 -1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.8571 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 2.1305 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 2.9739 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 0.2515 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -1.0441 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9177 -3.3762 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 -4.4207 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -3.1364 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 4.3261 2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 5.6250 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2417 7.1628 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2965 7.6295 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 27 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > ZINC03856509 $$$$ ZINC03856511 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 1.5444 2.9394 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 1.4792 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 0.4582 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 -0.7278 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -0.2691 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 0.9259 0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 -2.1350 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.4234 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -3.7344 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -4.7619 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -4.4820 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -3.1744 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 0.5267 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 0.7032 -1.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 0.7194 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 0.8846 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0064 1.0343 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2268 0.6485 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3536 0.9187 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2301 1.5373 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5198 1.7741 0.4437 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0600 0.4369 -1.5734 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 0.5189 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 0.4636 1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 0.4095 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 3.5036 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 3.0640 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 3.3067 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -1.6221 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -3.9588 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -5.7866 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -5.2881 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -2.9569 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5515 0.8986 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2822 0.1595 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0103 1.8173 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > ZINC03856511 $$$$ ZINC03856519 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 1.3258 -1.7466 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -1.5666 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -2.0315 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -1.8705 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -1.2446 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -0.7773 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -0.9386 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -0.1114 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 1.0965 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 1.4012 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 2.5771 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1948 2.6749 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 1.6281 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3857 1.7277 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 2.8581 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1428 3.8984 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 3.8136 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 5.1152 0.9025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8603 5.3097 1.1932 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 0.2050 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 0.0463 0.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -0.6778 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -1.0741 2.5577 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8103 -1.5856 3.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -0.4181 2.6384 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0226 -2.6962 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -0.9308 -3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -1.7431 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -2.5226 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -2.2361 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -0.5766 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 3.4268 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5838 0.7455 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0215 0.9216 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0199 2.9284 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 22 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03856519 $$$$ ZINC03857116 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 4.7353 3.7579 -2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 4.7933 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 6.0410 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 6.9928 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 6.7014 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8499 5.4562 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 4.4924 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9935 3.1583 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2508 2.9098 -0.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4660 1.6422 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 1.0142 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 1.9318 -0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 1.4951 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 2.2724 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 0.0439 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -0.6514 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 0.0446 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 1.0322 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 1.6813 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 1.3606 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 0.3878 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -0.2759 1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.2315 2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -1.5037 3.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 3.0149 -1.4437 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 -0.5580 -0.0293 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 3.1685 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 4.2540 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 3.1023 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 6.2750 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7165 7.9680 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 7.4491 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6903 5.2284 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -1.7161 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.2847 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 1.8715 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 0.1446 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -2.2853 4.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 -0.5981 4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.8354 3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > ZINC03857116 $$$$ ZINC03857229 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -0.4087 8.7921 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 7.8080 1.2822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 6.4747 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 5.8430 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 6.9191 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 8.1230 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 9.3301 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 9.3343 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 8.1434 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 6.9369 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 4.4538 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 3.6341 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 4.1953 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 5.4020 -0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 3.3472 -1.1987 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 2.0442 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 1.4403 -0.3366 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 2.1675 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 1.6271 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 0.0405 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -0.6478 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.0271 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -2.7229 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -2.0379 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -0.6589 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -4.0718 -0.1357 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 1.0214 -1.9861 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 9.0465 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 8.3719 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 9.6903 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 5.9740 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 10.2635 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 10.2741 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 8.1610 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 6.0102 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 4.0273 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 -0.1053 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -2.5631 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -2.5823 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -0.1249 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 2.0100 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03857229 $$$$ ZINC03857248 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -5.1465 7.3124 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 6.2227 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 6.7181 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 5.8704 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 6.2913 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 5.4427 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 4.1438 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 3.7274 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9385 4.5836 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 3.2298 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 1.9250 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 1.4722 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 2.2441 1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.1918 1.6227 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 -0.6614 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -0.3336 0.7381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 0.9202 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 1.2118 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -1.3154 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -1.8366 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -2.8072 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1419 -3.2529 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 -2.7304 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -1.7635 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 -4.1983 -0.0576 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 -2.3209 1.9474 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 6.9346 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 7.5959 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 8.1832 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 5.9392 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 5.3519 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 7.2911 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 5.7702 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 2.7306 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 4.2628 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 3.5751 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -1.4863 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -3.2156 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -3.0795 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -1.3560 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -2.2294 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03857248 $$$$ ZINC03857249 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -9.3506 4.5476 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1340 3.6251 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 4.1515 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 3.4480 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 3.9065 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 3.2033 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5499 2.0156 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 1.5556 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8011 2.2709 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 1.2572 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 1.9121 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.2229 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 0.0503 -0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 1.9195 0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 3.1832 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 3.8962 0.8696 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.3281 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 3.9653 0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 5.2421 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 5.5764 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 6.9031 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 7.8992 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 7.5676 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 6.2422 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 9.1962 2.3628 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 4.0017 0.7894 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.1610 4.1462 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0834 5.5410 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6743 4.6131 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4013 2.6318 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8103 3.5597 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9309 4.8206 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 3.5606 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 0.6400 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 1.9205 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 0.1853 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 4.7996 3.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 7.1636 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 8.3458 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 5.9840 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 2.9458 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03857249 $$$$ ZINC03857386 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.4629 3.7353 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 4.1015 1.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 5.2828 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 5.2953 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 3.9811 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 3.2810 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 1.9915 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 1.4150 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 2.1110 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 3.3882 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 6.3492 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 7.6561 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 7.9631 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 7.0691 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 9.2476 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 10.2285 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 10.0376 0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 8.7970 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 8.6276 0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 11.1477 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 12.0251 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 13.1191 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 13.3426 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 12.4703 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 11.3753 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 12.6912 -1.2403 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 11.8800 -0.1360 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 4.0258 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 4.2497 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 2.6578 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 6.0963 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 1.4420 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 0.4134 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 1.6492 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 3.9272 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 6.1398 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 11.8518 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 13.8011 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7246 14.1990 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 10.6970 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 11.6313 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03857386 $$$$ ZINC03857585 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.0607 3.4432 1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 3.9492 0.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 5.1050 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 5.2767 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 4.0959 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 3.3041 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 2.1062 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 1.7089 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 2.4958 -2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 3.6839 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 6.3594 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 7.6611 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 7.9622 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 7.0677 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 9.2419 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 10.2231 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 10.0375 0.3789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 8.8030 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 8.6392 0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 11.1482 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 11.8087 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 12.9026 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 13.3405 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 12.6860 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 11.5871 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 10.9442 2.8676 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 11.8679 0.4975 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 3.8121 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 3.7877 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 2.3534 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 5.7935 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 1.4876 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 0.7779 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7305 2.1750 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 4.2938 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 6.1761 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 11.4675 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 13.4164 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 14.1956 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 13.0302 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 11.6150 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC03857585 $$$$ ZINC03857644 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.0308 2.9911 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 2.7306 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 3.6393 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 2.9497 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 3.3180 2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 2.4163 3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 1.1490 2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 0.7705 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 1.6670 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 1.5793 -0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 0.7943 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 4.9561 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 5.3218 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 4.3263 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 3.1492 1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 4.7459 2.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 6.0081 2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 6.9938 1.7867 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5152 6.7196 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 7.6005 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 8.3146 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 9.1540 2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 10.4547 2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 10.9220 2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 10.0898 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 8.7848 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5559 7.9696 0.1651 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 6.4517 3.5946 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 3.3163 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 3.7694 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 2.0762 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 4.3053 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 2.6989 4.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 0.4512 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -0.2199 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 5.6802 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 8.7906 3.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 11.1077 3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 11.9393 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2308 10.4576 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7623 5.1865 4.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 28 41 1 0 0 0 0 M END > ZINC03857644 $$$$ ZINC03857645 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.9684 -0.1766 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.7659 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 -0.0572 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -1.0394 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.9552 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -2.0900 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -3.3107 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -3.4072 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 -2.2730 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -2.0622 0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.7540 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 1.3235 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 1.7602 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 3.1908 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 4.0308 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 3.5451 0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 2.6607 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.3213 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 0.8181 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -0.3774 0.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 0.4524 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 0.1479 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -0.7082 2.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -1.2620 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -0.9615 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 -0.1016 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.1959 -1.2392 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 3.2355 0.9327 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -0.1301 3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -0.8016 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 0.8282 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -0.0054 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -2.0284 -3.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.1940 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -4.3627 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 2.0415 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 0.5802 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 -0.9450 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -1.9306 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9343 -1.3951 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 4.6196 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 28 41 1 0 0 0 0 M END > ZINC03857645 $$$$ ZINC03857697 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 4.7559 9.4413 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 8.9312 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9134 7.9861 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 7.8075 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 7.0175 -2.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0952 7.0847 -3.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1438 7.9350 -3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0911 8.7230 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9785 8.6687 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 9.3214 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2089 9.9757 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 7.3311 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 5.9476 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 5.1402 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 5.6732 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 3.8075 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 3.2097 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.8744 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 5.2200 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 5.8126 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 3.1486 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 2.6622 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 1.9470 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 1.7198 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 2.1993 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 2.9150 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 1.0252 -0.0945 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 1.4535 0.2580 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 8.7636 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 10.4342 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 9.4952 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 6.3551 -2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1494 6.4726 -4.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0097 7.9804 -3.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 9.3816 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 7.9059 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 2.8426 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 1.5684 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 2.0177 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 3.2923 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 1.1842 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > ZINC03857697 $$$$ ZINC03857698 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -5.9833 3.6255 2.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0397 2.9023 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 3.5109 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 2.4163 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 2.3728 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 1.1545 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -0.0234 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 0.0062 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9875 1.2263 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9422 1.5659 1.8825 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 0.9276 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 4.8954 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 5.4747 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 6.8884 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 7.5873 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 7.3846 -1.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 6.6549 -2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 5.3452 -2.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 4.7093 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 3.5399 -1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3401 4.6472 -3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7026 4.6868 -3.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2154 4.0017 -5.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3729 3.2682 -5.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 3.2236 -5.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 3.9109 -4.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 2.5949 -6.9076 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 7.4092 -4.3075 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9557 3.7301 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 3.0563 3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5826 4.6132 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 3.2890 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 1.1170 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -0.9728 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -0.9170 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 5.5052 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3606 5.2555 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2748 4.0353 -5.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 2.6507 -6.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 3.8753 -4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 8.7086 -4.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > ZINC03857698 $$$$ ZINC03857852 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -9.5688 -4.2207 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9754 -4.8679 2.0492 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4001 -4.0826 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5666 -4.3070 3.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 -3.7016 3.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 -2.8508 2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7747 -2.6236 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9904 -3.2388 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 -2.2188 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -2.2210 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -3.0544 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -3.7663 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -3.0090 -1.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -2.2513 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -1.4519 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -1.3970 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -0.6870 2.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -0.6780 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 0.6084 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 1.3689 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 0.8506 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -0.4301 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -1.1972 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -2.4490 0.9096 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -2.2683 -2.4171 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6181 -3.1328 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8842 -4.5188 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5614 -4.6206 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 -4.9616 4.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 -3.8763 4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 -1.9666 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6392 -3.0686 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.7358 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 1.0129 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 2.3697 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 1.4477 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 -0.8319 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -3.1871 -3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 25 38 1 0 0 0 0 M END > ZINC03857852 $$$$ ZINC03857853 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -0.0512 2.1326 7.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 3.6640 7.5975 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 4.4657 6.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 5.7242 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 6.3491 4.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 5.7235 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 4.4589 3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 3.8400 4.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 6.3689 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 5.6654 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 6.2300 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 7.3382 -0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 5.4945 -1.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 4.3004 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 3.6995 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 4.3193 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 3.7837 2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 2.4184 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 1.2950 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 0.0340 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -0.1111 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 1.0048 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 2.2706 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 3.3612 0.5174 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 3.4243 -2.4397 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 1.5037 7.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 2.3701 6.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 1.6018 6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 6.2041 6.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 7.3232 4.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 3.9759 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 2.8658 4.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 7.4097 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 1.4066 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -0.8401 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -1.0984 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 0.8883 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 4.3671 -3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 25 38 1 0 0 0 0 M END > ZINC03857853 $$$$ ZINC03857916 -OEChem-08230709433D 47 50 0 0 0 0 0 0 0999 V2000 6.7646 3.3582 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1988 1.9620 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 1.6541 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 0.1856 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1222 -0.2664 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 0.8082 -0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 0.7526 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1211 0.7173 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5069 0.6615 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1112 0.6407 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3324 0.6753 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9204 0.7263 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 0.7549 -2.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 0.7277 -4.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1432 0.6719 -4.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9284 0.6545 -3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -1.7078 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -0.6041 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -0.2916 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -0.9671 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -1.8233 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -0.6160 1.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 0.3030 2.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 0.9757 2.8195 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 0.7294 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 1.3312 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 1.9842 3.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 0.6917 3.9354 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 3.6879 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 3.3632 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 4.0332 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 2.3476 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6666 0.7335 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1131 0.6346 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1881 0.5973 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0663 0.7978 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1546 0.7494 -5.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6035 0.6513 -5.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0034 0.6120 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -2.0541 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5581 -1.7964 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 -2.3156 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -1.4502 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 2.0505 4.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 1.7006 4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.9518 3.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -0.1922 3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03857916 $$$$ ZINC03858489 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 11.4485 5.4330 -7.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3681 5.0659 -6.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1505 4.5942 -6.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1572 4.2562 -5.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 4.3911 -4.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 4.8734 -3.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5985 5.2016 -4.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 4.0314 -3.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 3.5684 -3.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 3.2780 -2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 2.8449 -2.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 3.5097 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 3.3118 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.9604 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 2.0224 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 1.7008 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 2.2995 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 3.2296 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 3.5617 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 3.9753 -2.0629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.9765 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 0.7954 1.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 0.2215 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 4.1158 -1.5249 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3496 6.4837 -7.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 5.2658 -6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3519 4.8151 -7.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 4.4900 -7.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 3.8879 -6.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7915 4.9843 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5514 5.5697 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 3.4132 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 1.5561 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 4.2854 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 1.2339 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -0.3022 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 1.0110 3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.4820 3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03858489 $$$$ ZINC03858907 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 0.0751 5.6146 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 4.0981 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 3.4580 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 2.1018 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 1.4176 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 0.0426 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -0.6673 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.0274 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 1.4025 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -2.1336 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -2.7969 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.2421 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -5.0448 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.6441 -0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -5.8520 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 -5.5686 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1162 -4.2959 -0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 -3.6990 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -2.1493 -0.2998 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -7.2027 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -8.1668 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -9.4244 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -9.7360 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -8.7881 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -7.5232 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -6.3345 -2.8078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 6.1029 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 5.9510 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 5.8703 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 3.7617 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 3.8424 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 1.9661 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -0.4879 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -0.5148 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 1.9392 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -2.6853 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -7.9269 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -10.1695 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -10.7239 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -9.0378 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03858907 $$$$ ZINC03858999 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 1.2803 1.4954 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 1.8276 1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 3.0177 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 3.8506 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 5.0618 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 5.4552 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 4.6411 2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 3.4081 2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 2.5320 3.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 3.0377 4.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 2.3339 5.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 1.1205 5.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 3.0736 6.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 2.8610 8.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 4.0325 8.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 4.9629 7.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 4.4389 6.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 4.7388 5.1792 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 1.5522 8.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 0.4149 7.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -0.8050 8.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.9010 9.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 0.2231 10.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.4482 10.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 7.1162 1.1155 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 0.5214 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 2.2504 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 1.4611 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 3.5523 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 5.7066 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 4.9513 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 1.4854 3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 0.4894 6.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9454 -1.6862 7.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 -1.8577 10.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 0.1412 11.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 2.3248 10.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03858999 $$$$ ZINC03859449 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -0.8774 1.9903 2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.2785 2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.0602 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 -0.7173 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -0.0040 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.3402 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5606 1.9776 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 3.4413 2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -0.9090 1.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -0.8583 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 0.1773 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 -2.0936 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 -2.3080 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8204 -1.1760 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4036 0.0187 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2794 1.0769 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5720 0.9655 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9979 -0.2079 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1296 -1.2820 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5446 -2.4326 0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7653 -0.3452 0.8446 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 -3.2374 0.3127 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -2.1050 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -1.9953 1.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 1.9187 3.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 3.0392 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.5279 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 -0.5986 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6369 1.8882 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 3.5510 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 3.9378 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 3.8937 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -3.3114 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 0.1103 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9572 1.9979 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2513 1.8007 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -3.0685 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC03859449 $$$$ ZINC03859454 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 0.0354 -2.7115 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -2.0399 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 -0.6832 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 0.0309 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 1.4066 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 2.0871 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 1.3625 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -0.0130 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 3.5541 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 4.2437 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 5.6910 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 6.4712 0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 6.1222 0.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 5.2065 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 3.6371 0.1196 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 5.8172 0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 7.1385 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 7.3735 0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8441 8.1696 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1862 7.7945 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1682 8.7577 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8231 10.0940 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4934 10.4732 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 9.5182 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 9.9956 0.6429 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -2.4030 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 -2.4549 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -3.7888 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -0.4949 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 1.9604 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 1.8821 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 -0.5728 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 4.0853 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4573 6.7518 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2084 8.4677 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5953 10.8441 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 11.5178 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03859454 $$$$ ZINC03859475 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 7.8990 3.9856 8.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8106 3.5808 7.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 3.0010 8.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 2.6266 7.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 2.8467 5.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 3.4296 5.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 3.7953 6.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2481 4.4303 5.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 2.3780 5.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 2.2955 3.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 2.6936 2.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 1.7130 3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 1.5212 2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 2.0782 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 3.3696 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 3.8876 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 3.1336 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 1.8557 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 1.3170 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 0.0615 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 5.6349 -0.0005 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 1.3181 5.3249 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 1.9065 6.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 2.0496 7.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5895 3.1537 8.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4387 4.8427 8.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4560 4.2532 9.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 2.8364 9.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 3.5987 4.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9818 3.6537 5.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0354 4.9922 4.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 5.1043 6.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.9587 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 3.9604 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 3.5477 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.2755 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -0.6290 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC03859475 $$$$ ZINC03859518 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 6.1651 0.2395 6.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6429 1.6809 6.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 2.3707 5.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 3.0445 6.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 3.6785 5.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 3.6383 3.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 2.9558 3.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 2.3290 4.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 4.2806 2.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 3.6011 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 2.4443 2.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 4.2988 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 3.6674 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.3276 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 2.1174 2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 0.8512 2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 -0.2100 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -0.0132 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 1.2450 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 1.4886 -1.3645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 3.4475 3.5431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 5.7043 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 6.3475 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 6.2547 1.6861 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 5.5574 2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 6.1133 3.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 0.2414 7.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 -0.2903 5.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7947 -0.2594 7.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 1.6790 6.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 2.2107 7.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 3.0754 7.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 4.2052 5.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 2.9191 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 1.8020 4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 4.1618 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 0.6872 3.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 -1.1983 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.8478 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 7.1769 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC03859518 $$$$ ZINC03859524 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 10.2173 1.7523 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8163 2.9731 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4828 3.2109 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 4.3805 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 4.6268 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 3.6966 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 2.5226 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5787 2.2841 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 3.9539 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 2.9805 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 3.0527 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 4.0931 0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 1.9339 0.7896 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 0.7915 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 1.2641 0.7174 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.1796 1.3292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 0.2777 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 1.5483 1.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -0.5270 1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 0.0650 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -0.6890 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -2.0288 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -2.6200 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 -1.8760 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -2.9705 2.6453 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3053 1.6872 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8466 1.7302 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8057 0.9083 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 5.0970 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 5.5353 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 1.8039 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9388 1.3772 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 4.9169 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6023 1.1111 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -0.2324 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -3.6655 2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -2.3383 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03859524 $$$$ ZINC03860060 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.3414 -2.1381 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -0.7154 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -0.0129 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -0.6804 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 0.0266 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 1.4015 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 2.0919 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 1.3742 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 2.0315 0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 2.4215 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 3.5565 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 4.2253 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 5.6698 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 6.4678 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 6.0778 -0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 5.1431 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 3.5882 -0.0906 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 5.7333 -0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 7.0591 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2178 7.3177 -0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 8.0716 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 9.4265 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 10.3642 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5941 9.9627 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9160 8.6190 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 7.6718 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5796 8.1233 -0.6469 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.5743 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.5154 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 -2.4098 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -1.7584 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -0.5033 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 1.9473 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2031 2.9360 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 1.5360 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 3.0899 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 4.1030 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 9.7418 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 11.4139 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3792 10.7003 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 6.6235 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03860060 $$$$ ZINC03860102 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 3.1537 15.9031 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 15.1463 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 14.0956 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 14.4093 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 13.4540 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 12.1641 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 11.8568 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 12.8221 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 11.1396 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 9.8501 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 8.6988 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 8.8169 0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 7.5161 0.8423 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 7.4356 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 9.0881 0.7872 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 6.2135 1.3772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 5.4506 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 6.1914 1.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 4.0001 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 3.3181 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 1.9691 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 1.2930 2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 1.9636 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 3.3152 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 1.1062 1.8954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 16.6630 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 16.3807 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 15.2046 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 14.6687 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 15.8447 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 15.4051 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 13.7002 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 10.8650 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 12.5853 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 11.4129 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 3.8446 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 1.4401 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 0.2372 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 3.8388 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC03860102 $$$$ ZINC03860139 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -6.2466 -8.6914 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 -7.4991 0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9768 -6.7675 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5992 -7.0616 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 -7.6844 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -7.2569 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -6.1917 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 -5.5650 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 -6.0027 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 -5.7301 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -4.3989 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -3.2562 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -3.4211 0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -2.0262 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -1.8939 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 -3.5628 -0.2057 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -0.6301 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 0.1080 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 -0.6885 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 1.5901 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 2.2460 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 3.6244 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 4.3569 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 3.7092 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 2.3309 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 5.7067 0.3337 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 -8.4001 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 -9.1855 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 -9.3756 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -5.8875 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4283 -7.4134 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 -6.4572 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 -8.5053 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -7.7405 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -4.7408 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 -5.5228 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 -6.4480 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 1.6759 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 4.1333 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 4.2840 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 1.8268 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03860139 $$$$ ZINC03860140 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 10.7993 3.9449 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8448 2.9698 0.3464 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3294 1.7383 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 3.2134 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 4.3848 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 4.6292 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 3.6982 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 2.5238 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 2.2853 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 3.9550 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 2.9808 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 3.0525 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 4.0930 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.9337 0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 0.7912 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 1.2644 0.7160 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -0.1801 1.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 0.2770 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.5478 1.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 -0.5280 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.0640 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 -0.6898 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -2.0308 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -2.6220 2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 -1.8771 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5796 -2.7640 2.5569 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0604 4.6612 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6987 3.4277 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3492 4.4715 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4253 0.9585 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3013 1.9221 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6221 1.4180 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 5.1017 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 5.5376 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 1.8056 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 1.3783 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 4.9180 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 1.1103 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -0.2331 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -3.6676 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -2.3389 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03860140 $$$$ ZINC03864285 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 5.4881 -1.3655 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.0197 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 -1.7402 -0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 0.0891 0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 0.3974 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 1.4038 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 1.7237 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 1.0461 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 0.0296 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 -0.2914 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -0.6953 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -0.0144 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 1.4479 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 2.3084 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 1.6254 0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 0.4180 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -0.5488 0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 0.2139 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 1.3130 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2401 1.1157 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7509 -0.1690 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9046 -1.2631 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5451 -1.0800 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 -2.4529 0.5763 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.4600 -0.4077 1.0587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7860 -0.6051 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 -2.3360 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2186 -1.4056 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.9388 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 2.5070 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 1.2957 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -1.0736 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -1.7629 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4881 2.3150 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9061 1.9647 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3092 -2.2618 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03864285 $$$$ ZINC03866669 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 -3.3598 2.8287 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 1.5223 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 0.8076 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -0.3979 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 -0.8937 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -0.1878 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 1.0297 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 1.7101 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0743 1.2915 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3033 0.1318 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 -0.6929 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2928 -1.7415 1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6840 -0.2934 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1279 -1.5598 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3941 -1.9655 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2294 -1.0821 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5466 -1.4347 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3256 -0.5563 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8323 0.6895 2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5599 1.0640 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7252 0.1842 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4723 0.5277 1.3441 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2532 2.1359 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8545 2.6819 0.4082 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8184 3.1682 -1.5689 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1812 1.3413 -1.4126 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 1.2895 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 1.0296 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 0.4225 -2.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.5007 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 2.6405 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 3.4791 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 3.3113 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 -0.9431 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -1.8285 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4653 -2.2120 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7508 -2.9371 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9404 -2.3976 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3391 -0.8289 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4697 1.3688 3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1926 2.0332 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 1.2035 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 2.5866 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 1.0528 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 M END > ZINC03866669 $$$$ ZINC03866963 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 1.6467 -1.8053 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -0.3692 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 0.7497 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 1.8743 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.4525 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 0.0618 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.2696 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 3.5400 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2486 4.3455 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 3.8824 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 2.6136 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 1.8073 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 4.6698 -0.5021 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 3.5156 -0.3361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 0.7264 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 1.4564 0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 2.0929 1.7711 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 2.8237 2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 3.0285 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 2.5605 1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0174 2.9371 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2470 3.7772 3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 4.2472 4.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 3.8794 3.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 4.2026 4.3976 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 3.6184 3.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 3.7245 4.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -2.2625 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -1.8442 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -2.3481 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 3.8997 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 5.3354 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 2.2545 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 0.8180 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 0.1107 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 1.9049 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8476 2.5760 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2578 4.0676 3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 4.9017 4.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 4.7799 5.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC03866963 $$$$ ZINC03866965 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -8.8804 4.4240 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0663 5.6922 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 5.7733 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 7.1251 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 7.8151 0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5402 6.9061 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5951 9.2119 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 9.9825 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 11.3587 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8288 11.9696 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7558 11.2023 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6409 9.8262 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9429 13.3157 0.1631 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 7.7964 0.1081 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7425 4.6841 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 4.9088 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 3.9180 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 4.1430 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 3.1404 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 1.7485 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.7837 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.1641 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 3.8602 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 5.2217 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 5.4492 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 6.5404 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0669 4.1107 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8305 4.6028 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 3.6413 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8579 9.5063 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0626 11.9587 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5690 11.6805 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3638 9.2282 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 3.6704 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 1.1974 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 1.2504 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 3.7044 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3669 5.9188 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC03866965 $$$$ ZINC03868564 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 2.3837 -2.7825 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -2.0745 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.8307 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -0.6838 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 0.0327 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 1.4028 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 2.0822 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 1.3568 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -0.0131 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.5484 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 4.2391 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 5.6859 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 6.4653 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 6.1186 0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 5.2038 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 3.6336 0.1196 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 5.8157 0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7808 7.1367 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 7.3705 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 8.1688 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 9.5163 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4845 10.4721 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8157 10.0964 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 8.7603 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 7.7949 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8368 8.2970 0.7193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -2.9282 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -3.7517 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -2.1943 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -3.0481 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -3.7651 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -2.2415 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -0.4918 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 1.9578 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 1.8760 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.5731 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 4.0789 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 9.8116 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2183 11.5160 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5861 10.8482 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 6.7526 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC03868564 $$$$ ZINC03868567 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 10.3087 1.2998 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2035 2.9073 0.3718 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4725 3.2155 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0138 4.3875 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 4.6306 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 3.6991 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 2.5244 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 2.2867 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 3.9556 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 2.9383 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 2.9810 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 4.0347 0.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.8210 0.4327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 0.6654 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 1.1858 0.3315 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -0.3468 0.6794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 0.0953 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.3975 0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -0.7549 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -0.1756 0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -0.9706 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -2.3418 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -2.9213 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -2.1346 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -3.1160 1.4010 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3554 1.0196 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8377 1.3678 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7961 0.5461 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7197 5.1047 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 5.5389 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 1.8062 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 1.3797 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 4.9525 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 0.8937 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 -0.5231 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 -3.9906 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -2.5872 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03868567 $$$$ ZINC03868590 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -4.7786 6.8636 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 6.5367 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 7.6775 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 7.5540 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 8.6271 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 8.5076 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 7.3019 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 6.2258 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 6.3549 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 7.1685 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 6.0189 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 4.8567 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 4.8227 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 3.8372 1.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 2.5860 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 2.0476 1.6301 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 2.8387 1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 3.9246 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 5.5100 -0.1031 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 1.9834 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 2.2631 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 1.6970 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 0.8529 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 0.5716 3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 1.1314 3.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 0.1448 3.8620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 7.7017 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 5.9934 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 7.1286 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 6.2717 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 5.6986 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 9.5561 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 9.3417 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 5.2953 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 5.5243 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 7.9840 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 2.9213 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 1.9090 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 -0.0872 4.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 0.9111 3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03868590 $$$$ ZINC03868591 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -2.4182 1.2834 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 2.1567 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 1.4132 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 2.0474 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 3.3598 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 4.0096 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 3.3422 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 2.0180 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 1.3800 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 4.0280 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 3.3085 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4658 3.7762 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 4.9631 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4330 2.8516 0.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8302 2.8187 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1974 1.5621 0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1629 0.8007 0.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 1.5259 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 1.5379 0.1964 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7290 3.9889 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9930 3.9399 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8260 5.0370 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4147 6.1823 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1641 6.2354 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3203 5.1464 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4713 7.5570 0.6515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 0.3987 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 0.9788 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 1.8505 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 3.0414 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 2.4613 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 3.8719 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 5.0307 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.4987 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.3591 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 5.1044 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3165 3.0458 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8026 5.0015 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8492 7.1312 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 5.1887 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03868591 $$$$ ZINC03868604 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -12.8694 3.0095 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4984 1.4053 -0.9390 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.7530 1.2426 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1087 0.1054 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7561 -0.0251 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0157 0.9875 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6688 2.1276 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0211 2.2517 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 0.8518 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 1.9591 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 2.0609 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.0654 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 3.2852 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 3.8507 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 5.1523 0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 5.4598 0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 4.3762 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 3.6845 -0.3058 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 3.1136 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 3.3283 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 2.6323 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 1.7312 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 1.5170 2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 2.2023 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 1.9325 2.8362 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.3279 3.7955 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9404 3.2021 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5627 2.9950 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6800 -0.6743 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2575 -0.9069 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1029 2.9082 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5247 3.1314 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 -0.1275 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 4.0343 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 2.7942 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 1.1924 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 0.8121 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03868604 $$$$ ZINC03868605 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -0.2130 -2.6734 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -2.1680 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -2.6938 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -0.6611 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 0.0365 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 1.4150 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 2.1091 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 1.3961 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 0.0177 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 3.5786 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 4.2587 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 3.7510 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 2.5631 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 4.6428 0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 4.6349 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 5.8735 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 6.6605 0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 5.9711 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 6.0120 0.1565 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 3.4454 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 3.1503 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 2.0383 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6241 1.2149 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7676 1.5003 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 2.6073 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 2.9604 -2.2367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -2.3181 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -3.7633 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -2.2988 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 -2.5233 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -2.3338 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -3.7837 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -2.3385 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -0.5007 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 1.9578 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 1.9243 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -0.5340 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 4.1174 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 3.7913 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3379 1.8093 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2624 0.3451 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7394 0.8534 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03868605 $$$$ ZINC03868606 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -12.9016 1.5201 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2587 1.3928 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5721 2.6425 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7660 1.2519 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1293 0.1204 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7641 -0.0163 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 0.9931 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6739 2.1317 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0391 2.2549 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5661 0.8555 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 1.9591 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 2.0577 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 1.0615 0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 3.2819 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 3.8457 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 5.1476 0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 5.4566 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 4.3740 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2405 3.6859 -0.2740 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 3.1070 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 3.3312 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 2.6336 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 1.7215 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 1.4982 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 2.1849 1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 1.9037 2.8580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.6784 0.6297 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5032 2.3992 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9813 1.6220 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6572 0.5137 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1141 2.5518 -2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6518 2.7444 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1736 3.5216 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7037 -0.6575 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2688 -0.8997 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1087 2.9132 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5434 3.1345 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -0.1235 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 4.0457 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 2.8029 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 1.1813 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 0.7850 2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 38 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03868606 $$$$ ZINC03868617 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -4.3957 3.6380 2.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 2.7977 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 3.6499 1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 3.0580 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 1.6870 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.0845 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 1.8441 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 3.2091 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 3.8331 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 5.2866 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 5.9864 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 7.4400 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 8.2150 0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 7.8813 0.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 9.1113 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 8.8666 0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 7.5983 0.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 6.9659 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 5.3888 0.3778 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 10.4446 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 11.3307 1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 12.5740 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 12.9450 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 12.0731 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 10.8272 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 9.7366 -1.6625 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 4.1539 3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 4.3708 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2181 2.9880 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 2.2818 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 2.0649 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 1.0876 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 0.0148 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 1.3634 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 3.7970 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 5.8005 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 11.0431 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 13.2601 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 13.9201 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 12.3690 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03868617 $$$$ ZINC03868618 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -0.4055 -2.9496 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -2.4570 0.6246 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.6981 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 0.0327 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 1.3961 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 2.0603 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 1.3210 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.0421 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 3.5243 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 4.2210 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 5.6719 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 6.4485 0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 6.1101 0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 7.3373 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 7.0904 0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 5.8230 0.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8447 5.1936 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 3.6203 0.2290 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 8.6705 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 9.7791 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 11.0202 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 11.1701 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 10.0754 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 8.8282 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 12.7369 0.7862 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -4.0360 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -2.5101 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -2.5987 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 -0.4799 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 1.9620 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 1.8286 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 -0.6126 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 4.0492 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 9.6642 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 11.8777 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 10.1987 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 7.9754 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03868618 $$$$ ZINC03868619 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 0.7431 10.8259 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 10.9296 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 9.6585 0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 9.5777 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 10.6957 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 10.6123 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 9.4136 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 8.2893 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 8.3598 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 7.1684 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 5.9338 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 4.6250 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 4.5270 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 3.5452 -0.8946 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 2.1637 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 1.6296 -1.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 2.5459 -1.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 3.7095 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2497 5.4615 -1.0141 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 1.4376 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 2.0579 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 1.3749 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 0.0765 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -0.5441 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 0.1284 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 -0.7766 -0.2790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 10.0871 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 11.7955 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 10.5211 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 11.2344 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 11.6683 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 11.6341 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 11.4873 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 9.3596 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 7.3561 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 7.2725 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 3.0703 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 1.8521 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -1.5566 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -0.3568 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03868619 $$$$ ZINC03868646 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -1.1502 10.4964 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 9.1917 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 9.1674 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 7.9740 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 6.7990 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 6.8161 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 8.0254 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 5.5624 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 4.3927 0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 3.4553 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 2.1008 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 1.5491 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 2.4070 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 1.8832 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 0.5061 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.3507 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 0.1614 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -2.2219 -0.1883 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -0.0045 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -0.2683 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 0.0354 -2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 -0.9430 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 4.1972 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 3.7461 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 5.4845 0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 10.9630 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 10.3095 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 11.1605 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 10.0844 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 7.9623 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 5.8680 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 8.0464 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1524 1.4469 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 3.4768 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 2.5432 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.5043 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1365 -1.1383 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 -1.8847 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -0.2941 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 8 25 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > ZINC03868646 $$$$ ZINC03869109 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -3.7151 6.5247 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 5.0025 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 4.4229 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 2.9232 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 2.1311 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 2.6450 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7829 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 2.0635 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 1.1024 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.2038 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0044 0.0127 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 1.4410 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 0.4268 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 0.7472 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 2.0733 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 3.0844 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 2.7746 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 2.4697 -0.0373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8214 2.3847 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 3.1358 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 2.5493 2.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 4.6408 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 4.4224 2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 6.9374 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 6.7826 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 6.9385 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 4.6527 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 4.8596 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 3.6044 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -1.1071 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -0.6080 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6645 -0.0379 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 4.1173 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 3.5641 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 2.5281 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7932 1.3193 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 5.0440 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 5.0260 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 3.3380 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 4.6796 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 4.8362 3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > ZINC03869109 $$$$ ZINC03869110 -OEChem-08230709433D 41 43 0 0 0 0 0 0 0999 V2000 -6.8875 -0.8707 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 -1.3367 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.7370 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.2359 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -0.4169 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 -0.8961 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0056 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -0.2520 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1864 0.7329 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.0280 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 1.7816 -0.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 0.4326 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 1.4717 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 1.1870 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -0.1281 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 -1.1638 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 -0.8898 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 -0.4796 -0.0450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -2.7328 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 -3.3130 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -4.1101 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3911 -2.8651 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 -0.8724 -2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 0.2172 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3532 -1.2974 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4281 -1.1999 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 -1.0436 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 0.3505 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.8513 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 2.9465 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 2.4979 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 1.9914 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -2.1881 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -1.6984 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -2.9159 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -3.1680 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9109 -3.1705 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8287 -3.2907 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -1.2028 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 -1.2991 -3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 0.2155 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > ZINC03869110 $$$$ ZINC03873372 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -12.9078 0.3133 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1364 1.3731 -0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.8160 2.5686 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7578 1.2442 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1141 0.1070 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7564 -0.0246 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0163 0.9880 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6693 2.1281 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0267 2.2530 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 0.8521 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7895 1.9590 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 2.0607 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 1.0653 0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 3.2852 0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5786 3.8507 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 5.1523 0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9315 5.4597 0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 4.3761 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2368 3.6845 -0.3078 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 3.1137 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 3.3284 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 2.6332 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 1.7319 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 1.5171 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.2022 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 1.9321 2.8360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.2355 -0.4108 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7782 0.7480 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2836 -0.1858 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8481 3.3263 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8323 2.3103 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2732 2.9585 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6854 -0.6729 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2580 -0.9070 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1037 2.9091 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5303 3.1334 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 -0.1272 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 4.0345 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 2.7959 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 1.1935 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 0.8119 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03873372 $$$$ ZINC03877273 -OEChem-08230709433D 38 41 0 0 0 0 0 0 0999 V2000 -10.6581 -0.0127 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6908 1.1397 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1644 2.4420 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 3.5073 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9223 3.2715 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4519 1.9533 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3376 0.8924 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 2.0215 0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 1.1432 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 -0.0557 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 1.6778 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 1.0145 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 1.7549 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 3.1098 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 3.7984 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 3.1521 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 1.8103 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 1.1076 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 1.1292 -0.4793 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4385 -0.0508 -0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 1.7486 -0.4356 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7908 4.1066 0.2447 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 3.4359 0.1672 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 3.3651 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 4.0872 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8185 4.9191 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9859 -0.2867 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1665 -0.8660 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5215 0.2809 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2246 2.6228 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9726 -0.1233 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -0.0576 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 3.6150 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 4.8447 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 0.0613 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0395 5.2634 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7280 4.9464 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0673 5.5688 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 5 25 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03877273 $$$$ ZINC03889843 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 1.5149 -6.1642 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -5.0573 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -5.0069 -1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 -4.1268 0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -3.2199 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -3.4370 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9028 -2.5108 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -1.3605 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -1.1272 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -2.0574 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -1.8174 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -0.5386 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 0.6709 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 0.7539 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 1.6668 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 1.1565 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -0.1252 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 1.9495 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 3.3194 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 4.0555 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 3.4382 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 2.0803 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 1.3322 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 -0.3705 -0.4137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 4.3718 0.1945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 -6.0447 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -6.1214 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -7.1270 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4991 -4.3303 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9682 -2.6843 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -0.6437 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -0.2296 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -2.6418 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 3.8015 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 5.1153 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 1.6052 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03889843 $$$$ ZINC03889845 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -2.5758 4.7511 -3.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 3.4589 -2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 2.4042 -3.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 3.4798 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 2.2816 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7907 1.8797 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 0.6594 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 -0.1730 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 0.2045 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 1.4416 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.8536 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0239 0.9182 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 1.1482 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 2.2031 -1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -0.0628 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -0.9678 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -0.4169 -0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -2.4034 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -2.9037 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -4.2456 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -5.0984 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -4.6103 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -3.2676 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -2.6553 0.2742 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 -6.7866 0.5937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 5.5898 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 4.8356 -3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 4.7625 -4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 2.5211 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 0.3520 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -1.1244 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -0.4493 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 2.8900 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -2.2404 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -4.6330 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -5.2802 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC03889845 $$$$ ZINC03891011 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 -4.8149 6.3187 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 6.4596 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 5.4968 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 6.0613 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 5.4595 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 4.1823 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 4.0278 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 2.8221 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 1.7625 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 1.8991 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 3.1022 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 3.2372 -2.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 7.4071 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 8.2211 -1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 7.5661 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 8.7243 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 8.8207 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 9.9613 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 11.0115 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 10.9201 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 9.7797 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6631 12.5748 -0.6865 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 4.1678 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 3.1732 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 4.0490 2.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 2.7037 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6439 5.9786 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 5.5923 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 7.2833 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 5.9289 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 4.8514 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 2.7023 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 0.8221 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 1.0667 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 3.0049 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 8.0028 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 10.0353 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 11.7412 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 9.7090 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 2.7511 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 2.2153 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 2.1349 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03891011 $$$$ ZINC03891012 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 1.2859 6.2025 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 5.2770 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 5.6583 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 4.4357 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 4.3210 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 2.9994 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 1.8985 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 0.6606 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 0.4947 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4332 1.5688 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8474 2.8248 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 3.8801 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 3.3755 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 2.2046 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 3.9462 0.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 3.2588 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 2.2865 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 1.6109 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 1.9063 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 2.8707 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 3.5493 2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 0.9851 2.1812 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 7.0072 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 7.9235 -0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 7.2310 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 8.5901 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 6.6948 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 6.9537 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 5.6286 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 5.2055 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 2.0219 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -0.1865 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -0.4816 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4125 1.4295 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 4.0101 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 2.0589 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 0.8545 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 3.0963 3.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 4.3049 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 9.2563 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9633 8.6315 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 8.9027 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03891012 $$$$ ZINC03896035 -OEChem-08230709433D 38 39 0 0 0 0 0 0 0999 V2000 9.5429 9.3494 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3171 10.2648 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 9.4575 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 10.1153 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 11.3303 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 9.3607 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 10.0433 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 9.3442 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 7.9463 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 7.2636 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 7.9623 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 7.2461 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 5.9562 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 5.2393 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8426 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.1626 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.7820 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.7492 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 3.1301 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 0.9754 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -0.3959 0.0096 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 1.2953 1.1663 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 1.3084 -1.1182 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 8.7161 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5181 8.7245 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4489 9.9554 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3249 10.8981 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3419 10.8897 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 11.1232 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 9.8712 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 6.1837 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 7.4349 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 5.7128 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 3.7134 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 1.2529 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 3.6554 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > ZINC03896035 $$$$ ZINC03908272 -OEChem-08230709433D 36 38 0 0 0 0 0 0 0999 V2000 -6.3607 0.8384 -2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 0.7610 -1.5173 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -0.8326 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 -1.6803 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 -2.9298 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 -3.3398 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -2.5045 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -1.2465 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 -0.3964 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 -0.9100 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -2.1144 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0051 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -0.3857 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 0.8056 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.7685 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 1.3057 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 0.9972 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -0.1090 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 0.0759 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2531 1.3545 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 2.4563 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 2.2844 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0873 4.0567 0.0430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1226 0.7241 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4871 1.8008 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4612 0.0368 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6450 -1.3636 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5732 -3.5884 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5645 -4.3173 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 -2.8300 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 0.5620 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.3831 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -1.1078 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 -0.7794 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 1.4937 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 3.1443 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 M END > ZINC03908272 $$$$ ZINC03908911 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 3.6969 3.1365 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 3.1256 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 1.6968 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 1.1784 -1.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 1.6260 -1.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 1.1582 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 0.2448 -3.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0728 -0.2127 -3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3842 0.2305 -3.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7820 1.1372 -2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8714 1.6013 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2771 -0.2228 -4.8090 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 0.9173 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 1.8362 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 1.2737 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 2.0549 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 3.4336 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 4.0087 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 3.1992 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 3.8090 -0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 5.4615 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 6.1877 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 5.5306 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 6.1991 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 4.2045 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 3.8017 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 2.5819 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 4.1655 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 2.6698 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 2.2606 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -0.1045 -3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -0.9196 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8053 1.4814 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1822 2.3079 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 0.5525 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 0.0760 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 0.2042 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 1.5966 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 5.9390 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 7.2621 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 3.4097 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 4.8776 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 3.5995 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 3 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC03908911 $$$$ ZINC03910357 -OEChem-08230709433D 34 37 0 0 0 0 0 0 0999 V2000 4.0033 9.8518 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 8.3943 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 8.0323 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 6.6967 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 5.7118 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 6.0675 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 7.4172 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 7.5065 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 6.2896 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 6.0590 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 5.2836 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 3.9765 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 3.4425 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 2.0664 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3453 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 -0.8926 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 -2.2486 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -2.7981 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -1.9596 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.5994 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 0.8160 -0.0161 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 6.2600 -0.0373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 10.1987 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 10.4316 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 9.9792 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 8.7973 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 4.6702 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 8.3414 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 4.0064 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -0.4976 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -2.9050 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -3.8700 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -2.3720 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 M END > ZINC03910357 $$$$ ZINC03961187 -OEChem-08230709433D 41 44 0 1 0 0 0 0 0999 V2000 0.2912 1.9498 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 2.2634 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 2.4967 3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.8100 4.2388 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 2.6185 2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 2.3226 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 2.1081 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 1.8410 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 2.2118 0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 2.5042 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 2.7015 2.9174 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 2.6078 1.7892 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6681 2.8506 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9125 1.2722 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7340 3.6913 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3881 3.6007 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7747 4.5866 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5075 5.6827 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8486 5.7706 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4602 4.7751 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9209 6.7461 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4510 7.7583 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6927 6.5814 -3.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9224 7.4822 -4.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6159 7.0668 -5.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 5.8175 -5.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0396 5.1741 -4.1904 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 0.8723 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 2.4454 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 2.3049 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 2.4955 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5571 1.0294 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 0.4885 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9999 1.3471 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8173 2.7544 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 4.5128 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4157 6.6158 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7238 4.8417 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3251 8.4662 -4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7729 7.7241 -6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8215 5.3428 -6.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03961187 $$$$ ZINC03969710 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 0.8003 2.1811 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 2.2786 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 1.4937 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 0.6420 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -0.1525 3.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -0.1145 4.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 0.7211 4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.5364 3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.4290 3.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 2.7445 4.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 3.4720 4.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 3.8952 3.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 3.6493 6.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 3.1615 7.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 2.3945 6.3899 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 3.4378 8.3295 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 4.1080 8.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 4.2608 6.8124 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1631 4.5977 9.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3182 5.2890 8.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1846 5.7366 9.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 5.5111 11.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7526 4.8303 11.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 4.3729 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0891 6.1347 12.4343 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 1.1585 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 2.4513 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 2.8592 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 0.6025 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -0.8113 3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -0.7429 5.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 0.7470 5.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 2.8353 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5374 5.4696 7.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0828 6.2677 9.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5364 4.6566 12.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9871 3.8412 10.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC03969710 $$$$ ZINC03971126 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -3.6436 -0.2444 -4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -0.5366 -3.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -1.0488 -3.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -1.3196 -2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 -1.0665 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 -1.3205 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 -1.0643 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2836 -0.5519 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -0.2909 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -0.5398 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -0.3019 -2.3577 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 0.2087 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -0.7369 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -0.7358 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -0.1440 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -0.1253 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.7684 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.3451 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 2.0697 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 3.4466 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 4.1146 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 3.4173 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1299 2.0210 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.2942 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -0.2394 2.7201 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8656 -1.9587 0.1484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 0.7816 -5.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -0.3734 -4.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -0.9301 -5.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1309 -1.2319 -4.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 -1.7166 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 -1.2613 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -1.3578 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -1.3673 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 1.5557 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 4.0115 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 5.1944 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 3.9476 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 25 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC03971126 $$$$ ZINC03982992 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 2.5425 -3.9152 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -2.4987 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -1.8664 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -0.5928 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 0.0319 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 1.3299 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 2.0135 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 1.3958 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 0.0811 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 -0.5288 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 2.1203 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 3.4759 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 4.4041 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 4.0039 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 5.6828 0.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 6.1304 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 4.6387 0.1560 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 7.5257 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 7.8054 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 9.1115 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 10.1427 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 9.8725 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 8.5716 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 2.1670 1.3115 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -3.8668 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -4.3975 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8205 -4.4904 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -1.9236 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -2.5471 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 -0.4953 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 3.0246 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -0.3960 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 1.5775 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 7.0011 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 9.3295 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 11.1632 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 10.6822 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 8.3620 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC03982992 $$$$ ZINC03983205 -OEChem-08230709433D 35 37 0 0 0 0 0 0 0999 V2000 2.4548 3.9270 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.1640 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 3.8199 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 3.1279 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 1.7631 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 1.1067 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 1.8113 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 1.1184 -0.5062 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4607 -0.0914 -0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 1.7581 -0.5883 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5052 1.0167 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.5491 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 0.5853 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 0.7375 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5526 2.0514 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0269 2.7917 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 4.0299 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6078 4.5376 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1370 3.8123 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6192 2.5743 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2857 1.6666 -1.5559 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 2.1548 2.5170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 -0.6535 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 -1.7582 -0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 -0.2975 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 4.2202 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 4.8179 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 3.2946 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 4.8759 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 3.6408 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.0508 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 -0.1117 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 4.6032 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0189 5.5058 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9583 4.2167 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03983205 $$$$ ZINC03983343 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 2.2512 0.5792 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 1.8977 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 2.4107 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 3.7084 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 4.5925 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 4.2108 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 2.9599 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 2.6072 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 3.4870 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 4.7255 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 5.0989 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 6.3151 0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 3.8375 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 4.7630 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 2.7354 1.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.4817 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 2.4535 3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1976 3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1106 1.9807 2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 2.0137 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 2.2637 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 1.7171 0.2129 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 1.8014 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 2.4497 1.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 0.5206 0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -0.0576 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 0.1034 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -0.0685 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 0.7490 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 5.5678 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 2.2728 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 1.6414 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 3.2023 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 5.4039 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 7.0126 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 2.6272 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 2.1712 4.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1207 1.7855 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 2.2891 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 0.0608 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 0.4502 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -1.1177 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03983343 $$$$ ZINC03983415 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -2.3317 5.5154 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 4.0096 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 3.3126 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 1.9154 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 1.2335 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 1.9517 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 3.3329 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 1.0407 1.8081 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -0.1228 1.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 1.1651 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 1.6725 -0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 2.8263 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 2.9115 -2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 4.0694 -2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 5.1582 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 5.0827 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 3.9107 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 6.2815 -1.9916 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 7.0500 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 6.3949 -3.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 8.4350 -3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 9.1740 -3.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 10.4683 -4.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 10.9819 -3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 10.2604 -3.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 9.0261 -2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 5.8377 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 5.9075 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 5.8900 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 3.8447 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 3.8875 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -0.4854 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 0.1916 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 2.0655 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 4.1294 -3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 3.8456 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 8.7463 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 11.0697 -4.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 11.9904 -4.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 8.4669 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC03983415 $$$$ ZINC03983598 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 -1.5468 8.7529 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 7.4758 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 6.2441 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 5.3929 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 6.1991 0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 7.3365 0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 3.9333 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7069 3.0986 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7472 1.7400 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 1.2072 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 2.0304 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 3.3900 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 4.4208 -2.3826 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 3.7654 1.9023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 5.8722 -0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 4.6271 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 3.8568 0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 4.2366 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5907 3.1002 0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 2.6646 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8374 3.5787 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1637 3.1504 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1354 4.0120 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7961 5.2936 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4827 5.7225 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 4.8735 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 8.9241 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 9.5866 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 8.6718 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 1.0925 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 0.1445 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 1.6091 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 6.5119 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0336 1.6322 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4291 2.1485 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1625 3.6837 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5599 5.9625 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2248 6.7243 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 5.2098 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > ZINC03983598 $$$$ ZINC03983601 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 -2.5197 1.5163 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 0.6111 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -0.3017 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 -0.8914 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -0.2844 -0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 0.5291 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -1.9429 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -1.7074 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 -2.6897 -4.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -3.9086 -3.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 -4.1502 -2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -3.1743 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -3.4798 0.0231 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -0.1808 -3.5773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -0.6091 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 -1.0913 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -1.4944 2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 -1.5223 2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -1.9586 4.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -2.3758 4.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -2.3566 4.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -1.9155 3.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -1.7964 2.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -1.3188 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -1.1104 0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 2.4332 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 1.7597 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 1.0108 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -2.5071 -5.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -4.6748 -4.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 -5.1038 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -0.4577 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -1.2016 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6417 -1.9781 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 -2.7190 5.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -2.6844 5.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -2.0281 2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC03983601 $$$$ ZINC03983602 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 4.0005 0.1031 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -1.0171 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -1.6060 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -2.6226 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 -2.5071 0.1798 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 -1.6421 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 -3.5693 1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6735 -3.6637 2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -4.5449 3.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 -5.3394 3.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -5.2545 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -4.3739 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -4.2692 0.2292 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -2.6716 3.1829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -1.2957 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -0.8936 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -0.6761 2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -0.7943 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.5148 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 -0.1184 3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 -0.0031 4.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 -0.2754 3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -0.2354 3.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 -0.5876 2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 -0.6439 2.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 1.0552 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -0.0423 -2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.1067 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -4.6162 4.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -6.0295 4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 -5.8782 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -1.3822 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -1.1038 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -0.6057 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 0.0984 4.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 0.3065 5.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 0.0153 4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC03983602 $$$$ ZINC03986261 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 6.0283 5.4141 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 5.3792 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 4.2219 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4086 4.7433 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 6.0811 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 6.4035 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 3.9873 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 2.5897 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 1.8867 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 2.5636 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 3.9503 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 4.6673 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 6.0249 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 1.8637 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 2.7992 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 1.9855 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 0.6606 1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.1399 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 0.9487 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 2.2729 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -1.1648 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -1.9401 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 5.4171 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 4.5355 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3659 6.3150 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 2.0612 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 4.4710 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 6.4226 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 1.6562 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 2.3910 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 0.0288 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 0.5405 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 2.9017 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 -1.5002 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -1.9512 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 -2.9603 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC03986261 $$$$ ZINC03987762 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 10.3355 0.0379 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8495 0.2879 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 -0.7790 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -0.5454 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 0.7724 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 1.8344 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3717 1.5891 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 2.7430 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 0.7022 -0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -0.6419 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -1.3626 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 -0.7142 -0.0191 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 1.0438 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6828 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 1.6469 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 3.0367 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 3.7077 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 2.9980 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 1.6143 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 0.9372 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 3.9211 0.0518 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 1.5788 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 2.7784 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7025 -0.0275 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5418 -0.8974 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8371 0.8579 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 -1.7902 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6436 2.8496 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5840 3.0159 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2514 2.4514 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8886 3.5962 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 3.5911 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 4.7875 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 1.0634 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -0.1427 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 2 0 0 0 0 M END > ZINC03987762 $$$$ ZINC03992849 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 3.7299 3.3453 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 4.0361 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 5.3919 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 6.0130 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 7.2293 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 5.2966 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 3.9486 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.2638 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.8604 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.1503 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 1.8053 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 3.2100 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 3.5649 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 2.3907 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 1.3608 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.2611 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 2.2926 1.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 2.3355 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 2.0949 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 1.9515 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 1.7909 -3.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 1.7843 -3.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 1.9320 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 2.0871 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 1.5897 -5.0914 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 4.9528 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 3.1783 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 3.9698 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 2.3879 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 5.9915 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.3393 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.0708 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 2.2797 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.9617 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.6750 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7256 1.9255 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5136 2.2019 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 5.3224 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 4.9244 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 5.6153 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC03992849 $$$$ ZINC03993233 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 -2.3322 -4.3358 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 -2.9509 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -2.9266 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -2.6429 2.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -1.9142 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -2.3021 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -1.3630 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -0.0221 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 0.3777 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.5878 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 1.6827 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 2.0531 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 3.3989 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 4.6133 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 5.7271 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 5.6334 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 4.4330 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 3.3009 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 1.9948 -0.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.2134 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 0.0305 -0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 7.3808 1.1276 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.5135 0.9007 -1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -4.5553 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 -5.0856 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -4.3531 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -1.9400 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 -3.6764 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -3.1460 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -2.6602 3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -3.3927 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -1.6562 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 -3.3458 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9771 -1.6750 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 -0.2912 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 4.6845 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 6.5080 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 4.3732 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 1.6873 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 1.0670 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 23 40 1 0 0 0 0 M END > ZINC03993233 $$$$ ZINC04008037 -OEChem-08230709433D 45 48 0 0 0 0 0 0 0999 V2000 0.2352 0.8958 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 1.4946 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 2.8765 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 3.6638 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 3.0542 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 1.6689 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 3.8995 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 3.3843 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 5.3661 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 5.9553 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 5.1408 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 5.6795 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 7.3426 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 8.1172 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 9.0288 -1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 9.8835 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 8.9745 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 8.0620 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 6.1567 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 6.0274 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 5.2365 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 5.1149 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 5.7704 -2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8096 6.5541 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 6.6845 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4421 7.4470 -0.8122 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -0.1814 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 0.8827 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 3.3393 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 1.1952 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 8.7231 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 7.4379 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 8.4200 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 9.6776 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 10.5508 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 10.4736 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 8.3663 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 9.5847 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 7.3461 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 8.6615 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 6.7983 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 4.7206 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 4.5035 -3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 5.6701 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 7.2959 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC04008037 $$$$ ZINC04023808 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 7.1620 -2.5046 -5.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -3.1627 -4.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3706 -3.6569 -5.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4999 -4.2610 -5.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6506 -4.3687 -3.8461 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7426 -3.9106 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5564 -3.2926 -3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6425 -2.8291 -2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -3.0699 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6256 -3.8812 -1.2388 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -2.7119 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -2.0774 -0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -1.8334 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 -2.2013 -2.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -0.9775 -1.7519 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -0.6950 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0451 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -0.6582 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 0.0207 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 1.4029 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 2.1062 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 1.4274 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 -2.9487 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5622 -4.7985 -6.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -3.2557 -5.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -1.7494 -4.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4089 -2.0325 -6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2557 -3.5731 -6.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -0.1024 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -1.6529 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -1.7381 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -0.5288 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 1.9334 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 3.1862 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 1.9768 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5493 -3.4323 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3407 -5.8378 -6.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5804 -4.2076 -6.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5339 -4.7391 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC04023808 $$$$ ZINC04031745 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 2.4617 4.3319 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 3.5619 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 4.1547 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 2.0883 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3733 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.6861 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.0267 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.4041 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -2.1660 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -2.7870 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 -2.8250 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -4.2130 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -5.0353 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 -6.3491 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -6.8643 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -5.3615 -0.0306 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -7.2532 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 -8.6353 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -9.4719 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 -8.9409 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -7.5691 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -6.7236 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1671 -10.0935 -0.1290 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 4.1011 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 5.4009 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 4.0714 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.9008 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.5020 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 1.9553 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -2.3294 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -7.8941 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -9.0507 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 -10.5430 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8524 -7.1599 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 -5.6534 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > ZINC04031745 $$$$ ZINC04070026 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 0.7582 11.7985 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 11.3537 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 12.1639 0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 10.0023 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 9.3896 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 8.0900 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 7.3838 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 8.5843 0.1838 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 6.0242 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 5.4789 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 6.1833 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 4.0244 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 3.4564 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 2.0983 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 1.2987 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 1.8557 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 3.2128 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 0.7548 -1.2271 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 10.1749 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 9.7106 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 10.4499 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8322 11.6435 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 12.1066 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 11.3794 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 11.5931 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 12.8718 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 11.2707 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 5.4620 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 4.0792 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.6581 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 0.2359 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 3.6459 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 8.7767 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 10.0940 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7477 12.2162 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 13.0392 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 11.7420 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 32 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC04070026 $$$$ ZINC04079236 -OEChem-08230709433D 40 43 0 1 0 0 0 0 0999 V2000 -0.7350 1.5822 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 1.6189 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 0.9359 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 1.0743 -2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 1.3725 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.4198 -4.1520 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 1.0470 -4.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 0.9193 -3.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 0.9175 -6.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 0.6208 -6.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 0.4664 -5.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 0.4838 -7.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 0.1917 -8.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 0.1044 -9.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 -0.1870 -10.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 -0.2331 -11.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 0.0010 -12.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 0.2875 -11.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 0.3379 -10.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 0.6522 -9.1985 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6209 -0.5399 -12.1866 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6103 -0.7471 -11.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.5850 -13.4014 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7390 1.5984 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 2.6722 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 1.2061 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 1.2222 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 2.6946 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 1.4188 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 1.4127 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -0.1199 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 1.0407 -6.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 0.0274 -7.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 -0.3739 -9.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2865 -0.0407 -13.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 0.4717 -12.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 1.0525 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 2.6633 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04079236 $$$$ ZINC04087314 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 3.6180 4.2241 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 4.3781 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 4.0905 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 4.4288 2.4901 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 4.9424 3.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 4.8438 3.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 5.1824 4.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 5.4509 5.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 5.3531 5.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 5.3844 5.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 5.0526 4.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 5.8219 6.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 6.1981 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 6.6111 8.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 6.6422 9.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 6.2647 7.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 5.8554 6.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 7.1569 10.5274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 3.5954 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.0886 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.6810 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.0347 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4199 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.8506 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -2.1061 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.0147 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 5.1573 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 3.9802 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 3.4233 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 5.6178 5.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 6.1700 7.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 6.9066 9.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 6.2914 8.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 5.5616 5.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 3.9767 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 3.9458 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9042 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.9774 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.2150 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.9369 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04087314 $$$$ ZINC04088336 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 8.7644 2.6466 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0644 3.0995 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3430 4.4616 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3097 5.3746 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 4.9299 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7138 3.5657 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 3.0956 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4018 3.9002 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 1.7746 -0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 1.3343 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 2.0417 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.4734 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 2.1152 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3833 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.6648 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 0.0600 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -0.3420 -0.0395 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -0.7691 0.0105 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3316 -0.1808 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.9868 0.0037 O 0 5 0 0 0 0 0 0 0 0 0 0 9.5431 6.8630 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9763 7.1826 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9295 6.3391 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7911 4.8783 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 1.5864 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8773 2.3885 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 5.6456 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 1.1325 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 3.1941 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 1.8981 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -1.7443 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3664 7.2535 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8508 7.3359 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1785 8.2415 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1136 6.9386 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6673 6.4425 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9555 6.6718 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3455 4.2484 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2019 4.7541 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04088336 $$$$ ZINC04107411 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 5.3890 0.8779 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 0.8224 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5232 1.9874 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 3.2157 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 3.2836 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 2.1183 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 2.1949 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 3.2903 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 2.9799 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 1.6744 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 1.1494 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8394 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 0.8682 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -0.5286 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -1.2283 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 -0.5498 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 0.8342 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 1.5474 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 3.2830 0.0506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 -1.4395 0.0258 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 4.5148 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1115 4.2876 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6867 3.1508 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0232 1.8438 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 -0.0329 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -0.1373 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 4.2460 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 -1.0592 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 -2.3083 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8046 1.3572 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6362 4.9399 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 5.2107 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6876 5.1981 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1524 4.0133 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4781 3.3401 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7637 3.0845 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3061 1.0525 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 1.5805 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC04107411 $$$$ ZINC04121611 -OEChem-08230709433D 37 41 0 0 0 0 0 0 0999 V2000 2.9470 -4.0788 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -2.6157 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -2.0753 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.7405 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3449 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 2.1183 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 1.3891 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.0217 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -1.2434 -0.0391 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 2.6834 -0.0187 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 4.0631 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 3.4624 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 5.4183 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 6.3378 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 7.6489 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 8.4297 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 9.8459 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 10.4874 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 9.7779 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 8.3958 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 7.7449 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 6.0432 0.0334 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 10.5766 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 11.9989 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -4.4368 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -4.6422 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 -4.2156 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.5396 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 1.8535 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 5.7235 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 11.5670 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 10.3002 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 7.8306 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 12.3152 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 12.3073 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 12.4592 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > ZINC04121611 $$$$ ZINC04134640 -OEChem-08230709433D 43 47 0 0 0 0 0 0 0999 V2000 6.4902 -7.3252 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -7.3914 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -8.4659 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -6.1499 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 -6.2129 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -5.0518 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -3.8126 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -3.7485 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 -4.9083 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -2.5659 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -2.6212 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -1.3693 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -0.2028 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.0444 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 2.0860 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 3.5277 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 4.0291 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 5.3846 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 6.2765 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 5.8146 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 4.4372 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 4.0523 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 2.7236 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 1.7738 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0046 -0.0113 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 5.3107 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 6.4721 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 -6.3696 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 -7.8617 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -7.7825 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -7.1714 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -5.1001 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.7893 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 -4.8585 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 -1.3252 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 3.3591 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 5.7764 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 7.3402 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 2.4040 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 5.3608 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 5.3440 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 7.0909 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 7.0739 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04134640 $$$$ ZINC04137786 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 6.1601 7.4893 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 5.9655 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 5.3609 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 4.0144 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 3.3633 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 3.3316 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 4.0725 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 3.4647 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 2.0514 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 1.3253 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 1.9337 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -0.3591 -0.0166 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3113 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -0.8853 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -0.4045 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -1.0771 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -0.4700 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9718 -1.0723 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1075 -0.3055 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 1.0823 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 1.7049 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 0.9429 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 1.2902 0.0450 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1796 1.8165 0.0915 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 7.8101 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 7.8003 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 7.9431 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8497 5.6447 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 5.6545 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 5.1514 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 4.0669 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 1.3418 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 -1.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0548 -2.1491 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0722 -0.7910 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 2.7828 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04137786 $$$$ ZINC04137806 -OEChem-08230709433D 34 37 0 0 0 0 0 0 0999 V2000 -0.0176 1.4478 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6206 -0.6133 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 0.0507 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 -2.0843 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -2.8610 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -4.2151 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -4.9003 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -4.0941 2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -2.7279 2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -5.3071 3.2950 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 -6.7542 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -6.2254 1.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 -8.0864 2.6821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -9.0678 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -10.3721 1.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -11.2196 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -12.6350 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -13.3508 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -12.7177 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4401 -11.3345 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -10.6112 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -8.8818 0.3101 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -13.4442 -2.0164 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -13.2883 2.0544 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 1.8251 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 1.8089 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.7993 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 -2.3690 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -4.7814 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -2.1511 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 -8.3345 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 -14.4299 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -10.8271 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 M END > ZINC04137806 $$$$ ZINC04137829 -OEChem-08230709433D 40 44 0 0 0 0 0 0 0999 V2000 4.0003 -14.8140 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -14.5638 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -13.1341 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 -12.7413 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -13.5710 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 -11.3061 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -10.3395 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -9.0143 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -8.5534 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -9.5486 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -10.8863 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 -8.5776 0.6945 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -6.9711 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 -7.2843 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -5.7210 0.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 -4.5861 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -3.3258 0.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -2.3090 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -0.9198 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -0.4219 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -1.7752 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -2.6889 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 -4.4628 -0.1585 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 0.6787 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 1.7698 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3643 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -14.3649 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -14.3682 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 -15.8873 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -15.0129 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8686 -15.0096 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 -10.6583 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -8.2978 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -11.6120 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -5.6383 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -0.5727 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -2.1108 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 2.6920 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 1.8930 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC04137829 $$$$ ZINC04148165 -OEChem-08230709433D 42 44 0 0 0 0 0 0 0999 V2000 5.7020 0.1743 -3.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 0.8572 -2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 0.2689 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -1.0043 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -1.6850 -2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 -1.0969 -3.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 -1.8415 -5.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -2.1653 -5.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -2.9212 -7.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -4.2216 -6.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -3.8977 -6.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 -3.1418 -5.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 1.1392 -0.0386 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 2.0915 -0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 0.1573 0.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 1.9998 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 1.3323 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 2.0616 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3853 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -0.6637 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 0.0087 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -0.9815 0.0128 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1580 0.6338 -4.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 1.8503 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -1.4657 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 -2.6781 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 -1.2228 -6.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -2.7840 -4.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -1.2389 -5.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3437 -2.3026 -7.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.1519 -7.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 -4.7601 -7.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 -4.8402 -6.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -3.2791 -7.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 -4.8241 -6.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0185 -2.9111 -4.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -3.7604 -4.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 2.9695 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 3.1414 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 1.9248 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -1.7435 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 M END > ZINC04148165 $$$$ ZINC04148899 -OEChem-08230709433D 44 47 0 0 0 0 0 0 0999 V2000 -2.2799 -1.4947 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 -2.2615 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -2.8715 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 -2.7134 2.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -1.9426 2.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 -1.3341 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -3.3650 3.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -4.4588 4.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 -4.9116 4.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -5.9367 4.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -6.5125 5.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -6.0764 6.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -5.0419 5.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 -4.5852 6.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -2.4863 5.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -3.5909 5.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -3.2280 5.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -2.9624 4.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -1.6672 3.5878 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 -2.5784 3.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 -4.2821 3.1723 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -1.9339 2.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -2.6592 2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -2.2979 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 -0.8751 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -0.2291 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -0.4844 2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -6.5082 4.0524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -1.0193 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -2.3829 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 -3.4696 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -1.8198 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 -0.7344 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -4.4629 3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -7.3131 6.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -6.5346 7.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -3.7328 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -2.3674 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3886 -2.7140 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -2.7063 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -0.6299 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 0.8433 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -0.1179 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 0.0270 2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 18 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC04148899 $$$$ ZINC04169831 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 4.8185 8.1534 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 7.4985 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 6.1385 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 5.4518 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 4.0671 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 3.3584 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 4.0371 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 5.4373 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 6.1070 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 6.4367 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 3.2822 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 1.9192 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.3502 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2165 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0040 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 1.9124 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 3.2925 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 3.9374 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 4.0028 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 3.4225 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 4.2278 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7627 3.6569 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 2.2801 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 1.4768 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 2.0448 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 1.1528 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3956 1.5616 -1.7961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 7.8561 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 9.2332 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 7.8703 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 5.9989 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 3.5399 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 2.2786 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 5.5222 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 7.0706 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 6.9685 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 5.3023 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 4.2847 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 0.4024 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 0.7675 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.3194 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC04169831 $$$$ ZINC04169839 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 3.6368 5.8896 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 5.2890 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 3.8629 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 3.1711 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 1.7814 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 1.7590 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 3.1564 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 3.8545 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.0069 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 1.6898 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6665 0.9542 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 1.0141 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 1.6125 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 -0.3882 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 -1.0317 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -0.3081 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.3781 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 -3.1260 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -4.4493 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 -5.2287 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7198 -4.6937 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 -3.3781 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8603 -2.5930 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -1.1638 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0609 -5.6739 1.6921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 5.5549 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 5.5645 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 6.9774 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 5.6239 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 5.6142 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 1.2542 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 3.6881 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 4.9344 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -4.8681 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -6.2563 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9224 -2.9619 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 -1.1403 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8012 -0.7061 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 25 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC04169839 $$$$ ZINC04169841 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 5.4315 -2.7292 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 -1.3017 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6674 -0.7399 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -1.5430 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9252 -0.9700 2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 0.4080 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0126 1.2213 1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 0.6547 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 1.5192 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 2.8740 1.1729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 5.3185 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 3.6763 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 4.8904 0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 3.0896 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 1.7134 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 0.9671 0.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 1.1070 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 1.7857 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 1.0754 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 1.7475 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.1310 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 3.8399 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.1705 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 3.9607 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 4.0519 0.0305 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 -3.1246 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -3.1051 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -3.0466 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -2.6181 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7530 -1.5998 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9963 0.8470 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 2.2951 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.0045 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 1.1935 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 4.9198 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 4.3518 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 4.7908 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC04169841 $$$$ ZINC04175787 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.6254 1.9227 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 3.2871 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 3.9284 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 3.2063 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 1.8243 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 1.1924 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 1.0569 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1751 1.7226 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 3.1642 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 3.7658 0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 3.8294 0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 0.9963 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 1.6642 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 0.3268 0.5474 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 -0.9738 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -0.3081 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -2.3223 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 -2.8290 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -4.0893 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -5.0603 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 -6.1489 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 -6.7903 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9460 -5.7483 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 -4.6451 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 1.4348 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 3.8523 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 4.9906 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.1308 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0057 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 2.7105 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 -2.9158 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -5.5137 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -4.5329 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -5.7049 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -6.9095 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9993 -7.6080 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 -7.1781 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 -5.3138 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9177 -6.2251 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4984 -3.8509 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9263 -5.0577 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC04175787 $$$$ ZINC04176265 -OEChem-08230709433D 37 41 0 0 0 0 0 0 0999 V2000 -4.2390 5.2894 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 6.6244 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 6.9442 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 5.9038 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 4.5579 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3404 4.2583 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 3.5258 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 4.0218 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 5.3709 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 6.3202 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 7.8300 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 8.2406 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 2.5233 0.0026 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3804 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.1933 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.6620 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -0.0392 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 -2.1269 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -2.9862 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -4.3325 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -4.7528 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -3.2703 -0.0061 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -6.1404 -0.0336 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9880 -7.0786 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 -6.3439 -0.0237 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2949 5.0630 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 7.4097 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 3.2329 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 5.6716 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 8.2025 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 8.2106 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 8.8147 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 8.8222 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -0.5004 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -2.6124 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -5.0495 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04176265 $$$$ ZINC04194498 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -1.2975 -0.7670 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3665 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 2.1074 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 1.4497 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 0.0779 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -0.7098 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -2.0466 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -2.5872 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 -1.1531 -0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -3.9270 -0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -4.2866 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 -3.4337 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -5.7090 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -6.2626 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -7.6615 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 -8.4206 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1778 -9.7777 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -10.4737 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 -9.7748 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 -8.3962 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 -7.1354 -0.0709 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 -10.5348 -0.1362 N 0 3 0 0 0 0 0 0 0 0 0 0 9.5124 -9.9399 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4334 -11.7527 -0.1432 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6203 -0.9455 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 -1.7212 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 -0.1863 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 1.8813 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 3.1867 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 2.0123 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -4.6071 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7460 -5.6287 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1683 -7.9128 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 -11.5537 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -10.3038 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04194498 $$$$ ZINC04223952 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 -11.6321 -4.6116 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4474 -5.5797 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2261 -4.8378 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0781 -5.5475 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1148 -6.7639 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8302 -4.8763 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -5.4154 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4713 -4.5689 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 -3.1821 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5055 -3.1234 0.0443 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 -2.3705 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 -2.8225 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 -4.5904 0.0019 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -2.1110 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -0.7635 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3273 -0.1730 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -0.6791 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 0.0359 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 1.4199 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 2.0961 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3930 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 2.2430 0.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 -6.9095 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5961 -3.9790 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5637 -5.1774 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5804 -3.9886 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4991 -6.2026 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4833 -6.2123 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -2.5822 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -1.7588 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -0.4854 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9743 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 3.1760 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 -7.2756 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 -7.3828 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -7.1509 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC04223952 $$$$ ZINC04224014 -OEChem-08230709433D 35 38 0 0 0 0 0 0 0999 V2000 -12.7216 -1.2667 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1089 -0.0262 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7324 0.0705 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9566 -1.0896 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5814 -2.3309 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9563 -2.4202 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4877 -3.3713 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2079 -2.6023 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4672 -1.2610 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3955 -0.4420 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 -0.8938 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4331 -2.6608 0.0083 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -0.1876 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 1.1601 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 1.7573 0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.9115 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 1.2289 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 1.9364 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 3.3205 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 4.0042 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 3.3087 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 4.1681 0.0504 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2138 0.0087 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.8371 0.0021 O 0 5 0 0 0 0 0 0 0 0 0 0 -13.7994 -1.3352 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7107 0.8706 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2572 1.0403 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4359 -3.3879 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5513 -3.9955 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5614 -3.9865 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 -0.6641 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 0.1490 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 3.8690 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 5.0842 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04224014 $$$$ ZINC04224294 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 1.7842 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 3.1747 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 3.8578 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 3.1550 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 1.7615 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 1.0157 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 1.6175 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -0.3320 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -1.0221 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -2.3298 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -2.8488 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 -1.8785 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 -0.3694 0.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 -4.2281 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -5.3208 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8037 -6.5610 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 -6.7421 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 -5.1301 0.0308 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 -7.7330 -0.0014 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5943 -7.5578 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4005 -8.9511 -0.0033 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1100 5.3625 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 5.9671 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 5.3370 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 3.8778 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.2539 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 3.6908 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 -0.8124 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2616 -2.0622 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 -5.1341 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7362 -7.6727 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 5.7091 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 5.6844 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 7.0453 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 5.7546 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 5.3872 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 5.8714 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.8377 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 3.3756 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04224294 $$$$ ZINC04247210 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 -2.3765 13.3485 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 13.6620 -2.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 12.6760 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 12.9131 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 11.9121 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 10.6678 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 10.4332 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 11.4334 -2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 9.6525 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 8.3255 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 7.8090 -0.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 6.5112 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 5.6693 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 6.8514 1.0769 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 4.1965 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 3.5614 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 2.0980 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 1.4052 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 0.0249 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -0.6754 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.0032 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 1.3866 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 2.0404 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 3.3793 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 3.9234 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.6526 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.0797 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 12.5187 -3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 14.2200 -4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 13.0678 -4.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 13.8808 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 12.0967 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 9.4673 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 11.2497 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 9.8788 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 6.1103 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 4.1289 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 1.9484 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -1.7553 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -0.5578 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -2.4096 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -2.4943 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -2.4238 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04247210 $$$$ ZINC04253493 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 4.7217 4.1288 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 3.3003 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 1.9110 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 1.1445 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 1.7994 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 1.7586 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 3.1650 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 3.8797 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 3.2167 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 3.9064 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 1.0052 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 -0.2103 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.6653 0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 0.9592 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 1.4186 0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1629 0.6058 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5297 0.9689 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5093 0.0094 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1987 -1.3440 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8722 -1.7339 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 -0.7802 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -0.8098 0.0223 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.1753 0.4975 0.0564 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.9137 2.4261 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 4.3230 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 3.5879 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 5.0747 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 1.4407 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 0.0662 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 3.6832 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 4.9591 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 2.6353 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9850 -2.0843 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6143 -2.7827 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0105 2.7827 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8647 2.5480 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1435 3.0016 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC04253493 $$$$ ZINC04265909 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 0.2040 -14.1015 2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 -13.6800 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -12.3979 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -11.1724 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -9.9922 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 -9.9876 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -11.2538 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -12.4308 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 -10.8214 -2.1363 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -9.0470 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -8.9224 -0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -8.0572 -2.7995 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -6.7281 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -6.2105 -1.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -4.8874 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 -4.2137 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -2.8600 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 -2.0724 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2727 -2.7046 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -4.0703 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -5.2713 -3.3880 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 -0.6021 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 0.0714 -1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 1.4478 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -14.2557 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 -13.3203 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -15.0288 3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -13.5258 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -14.4611 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 -11.1481 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 -9.0552 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -13.3768 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 -8.2966 -3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 -4.7885 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 -2.3769 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -2.1194 -3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 1.8251 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 1.8089 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 1.7993 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC04265909 $$$$ ZINC04274933 -OEChem-08230709433D 40 43 0 1 0 0 0 0 0999 V2000 3.6088 1.7994 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8740 -0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3866 0.0604 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 1.6548 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 1.6685 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 1.6203 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 1.0157 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 3.0901 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 3.8580 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 5.2325 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 5.8550 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 5.1145 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 3.7200 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 2.9515 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.3271 -1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.8344 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -1.3747 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 -1.4443 -2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -2.6144 -3.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 -2.9862 -4.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 -2.1534 -5.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -0.8742 -4.3307 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -2.6544 -6.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 -3.6952 -6.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 -4.1614 -5.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 2.2100 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 1.2347 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 2.6131 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 3.3794 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 5.8309 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 6.9336 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 5.6099 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 -3.2249 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 -1.8369 -7.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -3.1250 -7.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 -3.2318 -6.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 -4.5238 -7.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 -4.3882 -4.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -5.0374 -5.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC04274933 $$$$ ZINC04277678 -OEChem-08230709433D 34 36 0 0 0 0 0 0 0999 V2000 -0.0618 0.9303 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 1.4606 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 1.7205 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 2.2084 2.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 2.4015 3.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 2.1442 3.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 1.6828 2.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 2.3785 4.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 2.8621 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 3.0666 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 2.8083 6.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 2.3500 5.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 2.1149 4.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 2.0316 5.9227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 3.5364 8.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 3.6298 9.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 2.6871 10.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 2.7802 11.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 3.8197 11.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 4.7641 10.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 4.6710 9.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 3.9388 12.9228 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 2.4786 2.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 -0.1595 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 1.2772 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 1.2896 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 1.5506 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 3.0737 5.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 1.7360 3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 1.8785 10.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 2.0439 12.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 5.5743 10.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 5.4081 8.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 2.2753 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 23 34 1 0 0 0 0 M END > ZINC04277678 $$$$ ZINC04278482 -OEChem-08230709433D 45 49 0 1 0 0 0 0 0999 V2000 8.5441 -6.2268 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0551 -6.4527 -0.5094 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8419 -6.2810 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 -5.4896 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 -5.5344 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -6.9864 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 -7.9989 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 -9.4767 -0.0886 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -8.7304 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -7.3492 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 -6.4950 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -7.0338 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -8.3410 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -9.1826 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 -4.7441 -0.0433 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -4.2318 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -2.7269 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 -2.1466 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 0.7277 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.7990 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 -0.2658 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3892 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 2.0841 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 1.4080 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 0.0320 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.6950 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -2.0515 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 -7.8930 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7541 -6.4063 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1319 -6.9132 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 -5.1997 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 -4.4765 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 -5.7810 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -5.1204 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -4.9531 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -8.7299 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -4.6263 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -4.6173 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 1.9204 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.1641 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 1.9687 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.4829 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0822 -8.5830 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0779 -8.1338 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 28 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC04278482 $$$$ ZINC04279575 -OEChem-08230709433D 41 45 0 1 0 0 0 0 0999 V2000 3.6356 3.8879 -3.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 3.4219 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 2.3908 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 1.8277 -2.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 2.2908 -4.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 3.3231 -4.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6944 1.5809 -4.9885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 0.5372 -2.1114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 1.8839 -0.6651 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4943 1.0734 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 1.3700 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 2.0527 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5257 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -0.4693 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 0.1404 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.4419 -1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 3.2457 0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 3.6034 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 2.9679 0.2939 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 3.5591 0.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 4.5014 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 4.5196 1.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6831 5.3913 2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 6.3670 3.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4903 6.9575 3.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5199 6.3258 3.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 5.3801 2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 4.6936 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 3.8642 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 3.6873 -5.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 1.8863 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.8767 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 -0.3693 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -0.3851 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -1.4666 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -0.1507 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 3.8205 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 6.6358 3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 7.7663 4.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5665 6.5435 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 31 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC04279575 $$$$ ZINC04285887 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -1.3958 10.3655 -5.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 11.4383 -6.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 11.8359 -7.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 11.1406 -6.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 10.0668 -5.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 9.6778 -5.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 8.5035 -4.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 6.9846 -5.4500 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 5.8086 -4.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 4.4951 -4.5287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 1.7926 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 3.5189 -3.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 2.3477 -3.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 3.9471 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 3.1039 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 3.7251 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 5.4461 -0.2710 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 5.3302 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 6.2390 -2.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 3.0938 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 1.5786 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 1.0861 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 1.5909 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 12.9514 -7.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 13.8362 -8.5436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 10.0594 -5.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 11.9717 -7.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 11.4432 -6.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 9.5281 -5.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 8.4268 -3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 8.6458 -3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 3.2958 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 3.5006 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 1.3646 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 1.0772 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.0038 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 1.4621 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 1.3521 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 1.1143 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 3 0 0 0 0 M END > ZINC04285887 $$$$ ZINC04288240 -OEChem-08230709433D 36 38 0 1 0 0 0 0 0999 V2000 -0.7569 1.9563 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4491 0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0055 1.8264 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 1.9346 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 1.8550 2.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6688 2.5876 5.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 2.2835 3.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 2.2272 4.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 2.8291 3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 3.2956 4.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 3.7916 4.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 3.8305 3.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 3.3754 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 2.8672 2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 2.4075 1.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 -0.0028 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -0.5968 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 0.0799 -1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -2.0691 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 -2.7728 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -4.1499 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -4.8351 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -4.1467 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 -2.7676 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -1.9056 1.6844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6767 -5.0173 1.5682 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -1.9164 -2.9871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 1.5790 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 3.0462 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 1.6052 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 3.2679 5.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 4.1541 5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 4.2229 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 3.4114 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -4.6940 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -5.9127 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC04288240 $$$$ ZINC04333149 -OEChem-08230709433D 46 48 0 0 0 0 0 0 0999 V2000 1.2064 3.3361 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 4.0696 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 3.5090 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 2.2105 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 1.4705 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 2.0307 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.2833 -0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 -0.0413 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -0.5941 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 -0.8204 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 -0.1853 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -0.9160 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -2.2844 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -2.9186 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -2.1944 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -4.3735 0.7822 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1649 -4.9291 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -5.0151 0.8869 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.7076 -3.0190 0.5047 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 -2.9844 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8788 -3.5291 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8333 -2.3533 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7574 -1.9186 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 -1.4189 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 -2.6143 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 4.4360 -0.5366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 3.7757 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 5.0832 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 1.7753 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 0.4569 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 1.7177 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 0.8770 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 -0.4269 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 -2.6870 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 -1.9527 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -3.5736 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9024 -4.2372 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 -4.0270 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8551 -2.6635 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5737 -1.5155 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 -2.7550 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4727 -1.1111 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -0.8175 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9381 -0.8187 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 -3.4503 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 -2.3767 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 25 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04333149 $$$$ ZINC04348412 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 1.0724 2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 1.0576 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.3085 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 -0.8089 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 0.0589 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 1.4434 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 1.9354 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 2.1645 1.3247 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0407 0.6352 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.2681 1.3109 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4122 0.4502 1.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9240 -0.7966 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1811 -1.7585 1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3882 -0.9941 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0696 -2.1185 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4056 -2.1557 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2513 -3.2944 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6019 -3.1573 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2106 -1.9078 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4261 -0.7715 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0568 -0.8959 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 0.2347 1.3790 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 1.4497 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 1.4239 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -0.0175 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 -0.9930 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 -1.8778 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 3.0015 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0050 1.2179 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8155 -4.2825 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2200 -4.0429 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2874 -1.8264 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8841 0.2066 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04348412 $$$$ ZINC04348463 -OEChem-08230709433D 37 41 0 0 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.7370 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 3.1167 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 3.8191 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.1726 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.7541 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 4.0282 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 5.3776 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 5.5437 0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 6.4353 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 6.1433 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 7.7301 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 8.7281 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 10.0299 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 10.8951 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 12.3081 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 13.0534 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 12.4338 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 11.0501 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 10.3072 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 8.5710 -0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 13.1651 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 14.5439 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 15.1406 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 14.4147 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 3.3639 -0.0182 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 1.1753 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 3.6426 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.2073 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 7.9629 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 12.8109 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 10.5585 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9034 15.0766 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 14.6249 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9570 15.0508 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 16.1909 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC04348463 $$$$ ZINC04348484 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 -1.5581 5.9973 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 5.1338 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 6.0114 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 4.0679 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 4.4187 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 3.4694 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 2.0922 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.7724 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 2.7302 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -0.2044 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.0388 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -1.3730 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -1.3164 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -0.2385 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -2.5591 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -3.7928 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 -4.9640 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -6.2305 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -7.3536 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -7.2531 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9961 -6.0192 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 -4.8598 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 -3.6525 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -2.5128 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 -1.4397 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 6.7682 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 5.3720 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 6.4667 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 4.6643 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 5.3963 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 6.7824 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 6.4809 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 5.4638 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 3.7764 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 2.4410 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -2.2327 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 -3.8616 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -6.3164 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -8.3275 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -8.1502 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0740 -5.9528 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC04348484 $$$$ ZINC04348693 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 3.1091 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0800 2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.4277 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 0.9874 3.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 0.1588 4.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -0.1748 4.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 0.2754 3.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 -1.1966 5.9071 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -1.1196 6.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 -0.3570 5.8945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -1.7136 7.8941 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -1.5349 8.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -0.8520 7.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -2.1680 9.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -2.9528 10.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -3.5475 11.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 -3.3880 12.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -2.5873 11.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -1.9889 10.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4857 -2.6506 12.2127 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -3.6671 13.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -3.8963 13.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 3.4864 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 3.4701 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.4606 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 2.0596 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.2766 3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -0.0001 3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -2.2585 8.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -3.0896 9.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -4.1492 12.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 -1.3855 9.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 -4.0243 14.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC04348693 $$$$ ZINC04359834 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 5.4686 -1.2376 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -0.9276 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -1.9752 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 -3.2741 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -4.3395 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -4.1178 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -2.8307 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.7465 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -0.3659 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 0.7350 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 1.7530 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3424 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 2.1457 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0104 3.5226 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 4.2441 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 5.5963 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 6.4849 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 7.8314 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 8.3892 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 7.5478 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 6.1884 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 4.7713 0.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 10.1387 0.0590 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 10.7839 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 -0.3132 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -1.8221 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -1.8138 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -3.4546 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -5.3504 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -4.9562 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -2.6618 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.7434 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 6.0882 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 8.4842 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 7.9598 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 11.8735 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 10.4280 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 10.4378 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC04359834 $$$$ ZINC04360848 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -1.2851 13.9764 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 12.5269 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 12.0909 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 10.7633 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 9.8652 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 10.3057 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 11.6357 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 8.5218 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 7.6532 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 6.8949 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 6.0140 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 5.9063 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 6.6603 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 7.5298 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 8.2810 2.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 6.5163 3.3211 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 5.2109 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 4.4517 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 5.3307 -3.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 4.5800 -4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 4.6934 -5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 5.5571 -5.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 6.3145 -4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 6.2086 -3.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 7.0135 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 7.7731 -2.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 14.1236 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 14.2581 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 14.5960 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 12.7894 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 10.4236 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 9.6096 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 11.9795 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 8.1963 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 5.2323 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 8.8214 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 8.2643 3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 3.9073 -3.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 4.1069 -6.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 5.6409 -6.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 6.9867 -4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > ZINC04360848 $$$$ ZINC04382540 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 6.1864 5.6135 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6093 5.3380 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2305 4.1306 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5836 4.4531 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5783 5.7486 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5059 6.2381 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 3.5139 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5272 2.3481 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5816 1.4748 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8222 1.7600 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 2.9171 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9662 3.7959 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2090 5.2477 -1.3312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9727 1.9919 1.5600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 2.8768 -0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 2.6073 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7003 3.4031 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 1.4566 -1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 1.2689 -0.9751 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 0.1790 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -0.8544 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -0.0470 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 0.8019 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 0.1889 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.9908 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -1.1299 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5477 5.6261 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 6.5806 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 4.8332 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4380 0.5694 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6446 1.0765 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9851 3.1343 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2888 2.2060 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 -0.6434 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -0.8229 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5165 -1.8443 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 1.7594 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 0.5888 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -1.7054 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 M END > ZINC04382540 $$$$ ZINC04386631 -OEChem-08230709433D 43 45 0 0 0 0 0 0 0999 V2000 1.1336 -5.9456 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -4.7506 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -3.8663 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -5.2519 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -3.9505 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -4.3016 -1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.8448 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -2.1657 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -2.8674 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 -2.1943 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 -0.8160 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -0.1038 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -0.7716 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0140 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.0503 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 -0.5193 -2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 0.7464 -1.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -0.9794 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 1.3808 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 2.1038 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 2.7366 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 2.6556 2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 1.9516 2.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 1.2989 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 0.6036 1.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 0.0168 0.3088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -5.5885 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -6.5243 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -6.5756 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -3.0149 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -4.4451 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -3.5091 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -5.8819 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -5.8306 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -4.4005 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -2.5210 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -3.9414 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -2.7447 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.9695 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 2.1705 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 3.2983 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 3.1553 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.8959 3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 M END > ZINC04386631 $$$$ ZINC04389843 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -2.9707 -3.0353 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 -2.1078 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 -0.7932 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.4319 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8741 0.2064 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 1.6665 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9933 2.2010 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 1.1650 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1672 -0.0427 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2660 1.2876 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8699 2.3220 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2457 2.4436 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0222 1.5296 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4240 0.4953 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0485 0.3717 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 3.5176 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 2.3569 0.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 1.7220 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 2.4164 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 3.8138 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 4.5081 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 3.8252 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 2.4410 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 1.7317 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 1.5947 -0.0144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -4.0580 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -2.8630 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -2.8812 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2642 3.0334 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7158 3.2505 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0980 1.6239 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0332 -0.2168 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5819 -0.4363 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4065 3.9046 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 4.3489 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 5.5881 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 4.3750 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC04389843 $$$$ ZINC04426878 -OEChem-08230709433D 37 39 0 0 0 0 0 0 0999 V2000 6.9558 -1.9633 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 -0.4621 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 0.1968 -2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 0.1433 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2602 1.5010 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4449 2.2172 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4211 3.5987 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 4.2791 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 3.5831 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 2.1846 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 1.4351 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 2.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 1.3503 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 2.0534 0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 1.3580 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 1.4010 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 2.0086 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.0687 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 -0.8294 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 -2.2046 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -2.8338 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.1081 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -0.7104 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 0.0380 0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 6.1700 -0.0212 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -2.2546 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 -2.3119 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 -2.4090 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3888 1.6948 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3477 4.1518 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 4.1169 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 0.3552 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 3.1762 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -0.3454 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -2.7985 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 -3.9127 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -2.6120 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 24 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04426878 $$$$ ZINC04426921 -OEChem-08230709433D 40 42 0 0 0 0 0 0 0999 V2000 8.4210 7.7027 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2146 8.2333 0.3565 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 9.4987 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 7.5360 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 6.3330 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 5.6444 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 6.1505 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 7.3649 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 8.0430 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 5.4165 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 4.0394 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 3.3249 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 2.7581 0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 3.3019 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 1.9324 -0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 -0.3458 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 1.2162 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -0.0009 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 1.9628 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 1.3160 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 2.0659 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 3.4548 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 4.1083 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 3.3757 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 3.9855 -0.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 1.2686 -1.7061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 8.0823 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2995 8.0171 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3727 6.6140 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5183 9.3014 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 10.1399 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 9.9965 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 5.9443 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 4.7120 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 7.7610 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 8.9759 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 5.9552 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.2372 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 4.0255 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 5.1879 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 3 0 0 0 0 14 25 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC04426921 $$$$ ZINC04441667 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -1.0617 1.1220 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 0.0072 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 -0.3722 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -0.6914 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -1.7470 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -2.4417 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -2.0806 -3.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -1.0140 -3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0664 -0.3289 -2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -2.8173 -4.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -4.1637 -4.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -5.1007 -3.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -4.7124 -2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -6.3959 -4.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -7.5951 -3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -8.5525 -4.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -8.0689 -5.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 -6.7817 -5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -5.2725 -6.2884 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -7.7536 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -8.3339 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -8.4785 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -8.0497 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -7.4738 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -7.3183 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -6.5889 -1.9776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 2.0495 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 0.9481 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 1.1978 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.2830 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.4048 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -0.2772 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.0214 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -3.2633 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -0.7319 -4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 0.4931 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -2.2901 -5.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 -8.6685 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 -8.9272 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -8.1649 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -7.1410 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC04441667 $$$$ ZINC04441683 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 10.7994 3.9452 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8448 2.9701 0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3294 1.7388 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 3.2135 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0195 4.3847 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 4.6290 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7586 3.6981 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 2.5237 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5723 2.2854 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 3.9549 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 2.9382 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 2.9812 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 4.0346 0.1834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 1.8212 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 0.6656 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 1.1857 0.3328 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -0.3464 0.6816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 0.0957 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 1.3978 0.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -0.7544 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -0.1752 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 -0.9708 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -2.3407 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -2.9202 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -2.1339 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -3.3354 1.4538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.0602 4.6617 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6989 3.4280 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3494 4.4715 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9441 0.8768 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4191 1.7245 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 1.6989 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 5.1014 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 5.5374 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 1.8054 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 1.3784 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 4.9517 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 0.8939 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 -0.5235 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 -3.9894 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 -2.5870 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > ZINC04441683 $$$$ ZINC04443386 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 3.1181 3.3430 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 3.9843 -0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 5.0598 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 5.4040 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1828 4.4270 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 3.5666 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 2.5261 -2.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 2.3495 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 3.2041 -3.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 4.2379 -2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 6.4707 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 7.7160 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 8.7988 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 8.6242 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 9.9768 0.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 10.1920 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 9.2531 0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 8.0180 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0657 7.1806 -0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 9.5760 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 10.4891 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 10.8092 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 10.2123 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 9.2976 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 8.9786 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 10.5231 0.2305 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 11.7794 1.1186 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 3.8006 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 3.4714 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 2.2797 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 5.5752 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.8568 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 1.5404 -4.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 3.0570 -4.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 4.9004 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 6.3190 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 10.9515 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 11.5223 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8783 8.8332 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 8.2652 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 12.4136 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC04443386 $$$$ ZINC04443390 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 6.0933 7.6975 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 6.3217 -0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7526 5.2327 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 4.0983 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 4.5683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 5.9661 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 6.7024 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9527 6.0575 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9723 4.6765 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8797 3.9296 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 2.7639 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 2.4405 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 1.0993 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 0.2360 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 0.8513 0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 1.7649 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 3.0268 1.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 3.4188 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 4.5456 1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 3.9321 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 4.3770 3.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 5.2697 4.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 5.7217 3.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 5.2809 2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 4.3900 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 5.7245 1.5235 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 1.3346 1.6825 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 7.9607 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 7.7795 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 8.3760 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 5.2422 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8405 7.7786 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8136 6.6335 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8467 4.1838 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8965 2.8539 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 1.9934 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 4.0248 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 5.6154 5.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 6.4200 3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 4.0490 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -0.0015 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC04443390 $$$$ ZINC04443392 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -1.3430 0.8582 5.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.8962 5.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 1.9569 3.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 3.0608 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 3.7246 4.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 2.9458 5.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 3.3239 7.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 4.4496 7.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 5.2136 6.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 4.8546 5.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.4717 2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 3.4900 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 3.7233 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 3.9069 -0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 3.7280 -1.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 3.5380 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 3.3100 0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 3.2775 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 3.0792 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 3.1116 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.8308 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 1.6390 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 2.7209 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 3.9980 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 4.1968 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 5.8006 0.5853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 3.5721 -2.4266 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 1.1723 5.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 0.7015 6.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -0.0716 5.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 1.2526 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 2.7361 7.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 4.7390 8.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 6.0934 6.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 5.4508 4.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 3.7721 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 0.9852 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 0.6427 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 2.5679 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 4.8409 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.8259 -3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC04443392 $$$$ ZINC04443395 -OEChem-08230709433D 41 44 0 0 0 0 0 0 0999 V2000 -1.3436 0.8581 5.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.8965 5.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 1.9570 3.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 3.0609 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 3.7247 4.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 2.9464 5.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 3.3244 7.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 4.4499 7.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 5.2138 6.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 4.8549 5.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 3.4718 2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 3.4901 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 3.7234 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 3.9071 -0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 3.7280 -1.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 3.5379 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 3.3098 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 3.2775 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 3.0791 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 3.1112 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.8308 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 1.6385 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 2.7199 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 3.9974 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 4.1971 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 5.4453 0.5571 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 3.5713 -2.4266 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 1.1714 5.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 0.7020 6.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -0.0718 5.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 1.2524 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 2.7367 7.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 4.7392 8.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 6.0935 6.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 5.4510 4.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 3.7724 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 0.9852 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 0.6421 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 2.5662 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 4.8400 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 3.8253 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 27 41 1 0 0 0 0 M END > ZINC04443395 $$$$ ZINC04443730 -OEChem-08230709433D 37 40 0 0 0 0 0 0 0999 V2000 8.2479 4.4312 5.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 3.7955 6.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 3.5799 7.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6579 3.0000 8.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 2.6259 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 2.8465 5.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9901 3.4303 5.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 2.3775 5.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 2.2957 3.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 2.6949 2.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 1.7123 3.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 1.5204 2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 2.0781 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 3.3700 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 3.8886 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 3.1347 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 1.8564 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 1.3173 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.0618 0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 5.6364 0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 1.3165 5.3248 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 1.9053 6.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 2.0487 7.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 2.7698 9.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9817 3.6549 5.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 4.9936 4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 5.1047 6.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5918 3.8694 8.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 3.5999 4.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 0.9573 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 3.9606 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 3.5492 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 1.2763 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -0.6287 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8715 1.7849 9.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 3.5336 10.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 2.8243 9.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 29 1 0 0 0 0 8 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > ZINC04443730 $$$$ ZINC04445233 -OEChem-08230709433D 36 39 0 0 0 0 0 0 0999 V2000 -0.8565 1.1530 -2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.8149 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 2.6681 -2.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 1.4565 -0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 2.0238 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 1.3377 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 1.9153 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 3.1834 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 3.8825 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 3.3113 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 4.0509 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 5.4087 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 6.3453 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 5.9426 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 7.6588 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 8.8537 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 9.1138 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 10.4212 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 11.4710 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 11.2267 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 9.9084 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 9.3567 0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 8.0586 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 6.5389 0.3017 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 3.9578 2.2766 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 0.4161 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 1.9060 -3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.6582 -3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 0.3493 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 1.3752 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 4.8704 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 3.5151 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 8.2989 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 10.6270 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 12.4890 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 12.0491 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04445233 $$$$ ZINC04463008 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 -5.3612 4.1985 -3.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 3.5250 -4.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 3.2780 -5.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 3.5469 -6.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 3.1708 -8.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1356 2.5239 -8.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 2.2495 -7.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 2.6225 -6.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 2.4939 -5.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 3.0261 -4.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 3.0559 -2.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 3.5605 -1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 2.5235 -2.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 2.5884 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 1.9489 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 1.4842 -2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.8984 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 1.2182 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -0.1358 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 -0.8050 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 -0.1262 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 1.2226 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 1.8972 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 3.5907 -0.5041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -0.9877 0.6778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 5.2715 -3.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 4.0148 -4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 3.7962 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 4.0502 -6.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 3.3778 -8.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 2.2322 -9.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 1.7454 -8.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.0575 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 3.6305 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 2.3332 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -1.8585 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 -0.6507 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 1.7498 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 M END > ZINC04463008 $$$$ ZINC04464559 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 3.7299 3.3453 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 4.0361 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 5.3919 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 6.0130 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 7.2293 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 5.2966 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 3.9486 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.2638 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.8604 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.1503 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 1.8053 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 3.2100 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 3.5649 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 2.3907 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 1.3608 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.2611 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 2.2926 1.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 2.3355 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 2.0949 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8716 1.9515 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 1.7909 -3.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 1.7843 -3.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 1.9320 -2.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9664 2.0871 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 1.5897 -5.0914 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 4.9528 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 3.1783 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 3.9698 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 2.3879 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 5.9915 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.3393 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.0708 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 2.2797 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.9617 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.6750 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7256 1.9255 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5136 2.2019 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 5.3224 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 4.9244 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 5.6153 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > ZINC04464559 $$$$ ZINC04465266 -OEChem-08230709433D 40 43 0 0 0 0 0 0 0999 V2000 -8.5418 3.6144 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3060 2.7727 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9875 3.2594 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 2.1483 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 1.0572 0.2088 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2620 1.4703 0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 -0.2721 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 -0.6146 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 -1.9237 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 -2.8967 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 -2.5579 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1077 -1.2489 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -4.1778 -0.0850 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 2.1665 -0.1649 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 4.6192 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 5.0764 -0.8629 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7607 4.3239 -1.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 4.7457 -2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 3.9888 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 2.6958 -4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 2.2638 -5.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 3.1176 -6.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 4.4037 -6.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 4.8560 -4.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 6.0789 -4.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 6.0746 -3.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 7.0033 -2.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9891 3.8245 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2577 3.0756 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2726 4.5519 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 0.1431 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 -2.1897 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1453 -3.3180 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 -0.9851 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 5.2804 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 2.0322 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 1.2601 -6.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 2.7739 -7.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7394 5.0599 -6.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 6.8384 -4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC04465266 $$$$ ZINC04467835 -OEChem-08230709433D 43 46 0 0 0 0 0 0 0999 V2000 8.0806 -2.9266 -4.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 -4.0979 -3.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2855 -4.3182 -3.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 -5.3933 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 -6.2571 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -6.0194 -2.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5775 -4.9472 -2.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2675 -4.6560 -3.1961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 -6.9365 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 -7.4004 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -7.2100 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -5.9401 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -5.5701 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -4.3001 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7129 -3.3700 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -3.7378 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -5.0092 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -1.9978 1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -1.5477 1.8131 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -0.2489 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 0.0849 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -1.0246 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 1.3685 2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 2.2780 2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 1.8841 2.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 0.6607 2.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -5.6106 -2.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2221 -2.0559 -3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 -3.1707 -4.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -2.7058 -5.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -3.6514 -3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4302 -7.7467 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1226 -6.3747 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -7.3513 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 -8.3983 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 -6.2887 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -4.0143 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 -3.0177 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3653 -5.2946 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 1.6523 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 3.2864 3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 2.5963 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 -5.1718 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04467835 $$$$ ZINC04470394 -OEChem-08230709433D 38 40 0 0 0 0 0 0 0999 V2000 11.4485 5.4330 -7.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3681 5.0659 -6.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1505 4.5942 -6.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1572 4.2562 -5.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 4.3911 -4.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6120 4.8734 -3.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5985 5.2016 -4.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 4.0314 -3.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1093 3.5684 -3.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 3.2780 -2.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 2.8449 -2.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 3.5097 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 3.3118 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.9604 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 2.0224 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 1.7008 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 2.2995 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 3.2296 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 3.5617 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 3.9753 -2.0629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.9765 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 0.7954 1.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 0.2215 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 4.1158 -1.5249 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3496 6.4837 -7.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 5.2658 -6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3519 4.8151 -7.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9777 4.4900 -7.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 3.8879 -6.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7915 4.9843 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5514 5.5697 -4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 3.4132 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 1.5561 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 4.2854 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 1.2339 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -0.3022 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 1.0110 3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.4820 3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > ZINC04470394 $$$$ ZINC04485410 -OEChem-08230709433D 39 41 0 0 0 0 0 0 0999 V2000 8.9376 0.1875 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6275 0.9776 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 1.8654 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 1.8518 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 0.0204 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -1.1709 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 0.5498 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -0.8360 -0.0196 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 0.0460 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -0.6442 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 -0.0014 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.6354 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4241 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 2.3304 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 3.6665 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 3.7840 0.0313 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 2.0544 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 1.3635 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 1.8010 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 2.1199 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 1.4906 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 0.5701 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 0.5732 -1.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9794 -0.4354 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7795 0.8797 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 -0.4451 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 2.4283 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 2.5578 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5996 1.2426 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6185 1.2193 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4107 2.5441 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 2.4147 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 1.1126 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 1.1536 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 4.4683 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 2.8525 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 1.7240 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 -0.0148 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 M END > ZINC04485410 $$$$ ZINC04492065 -OEChem-08230709433D 39 42 0 0 0 0 0 0 0999 V2000 -1.3300 2.0960 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 1.3576 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -0.7054 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -0.0468 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 1.3559 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 2.0715 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 3.4095 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 4.0843 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 3.4328 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 2.0721 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 1.3500 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 5.8457 0.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 6.1111 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 7.5902 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 7.9954 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 10.7165 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 9.3206 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 9.7165 0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 10.2196 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 9.7739 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 8.4122 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 10.7823 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 12.0817 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469 11.9858 0.0838 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 2.2684 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 3.0526 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 1.5010 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -0.5484 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -1.7853 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -0.6017 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 4.0095 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 1.1813 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 1.9542 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 0.3919 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 5.6609 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 5.6513 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 10.5196 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 12.9603 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 M END > ZINC04492065 $$$$ ZINC04492166 -OEChem-08230709433D 42 45 0 0 0 0 0 0 0999 V2000 4.3157 14.6457 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 13.8080 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 12.4164 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 11.5552 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 12.0429 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 10.2187 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 13.0403 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 9.6652 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 10.3942 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 11.7200 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 13.0190 0.0455 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 14.4122 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 15.7905 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 16.6136 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 16.2396 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 8.1638 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 7.7081 0.0317 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 5.9462 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 5.2644 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 3.9064 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 3.1672 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 1.7621 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.7455 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 3.1053 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 3.8485 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 5.2525 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 14.8459 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 14.1088 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 15.5883 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 16.3375 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 17.1981 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 15.4990 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 7.7529 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 7.7626 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 5.8261 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 3.3952 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 1.2291 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.1770 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 3.6111 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 5.7847 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC04492166 $$$$ ZINC04619581 -OEChem-08230709433D 42 46 0 0 0 0 0 0 0999 V2000 -7.6104 2.5972 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1693 1.2940 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 1.0307 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 2.0763 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 3.3952 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7192 3.6473 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 4.1942 0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 3.4613 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 2.1266 0.5597 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 1.2399 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 0.0485 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 1.7530 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 1.8108 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 3.1574 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 3.8448 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 3.2021 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 1.8608 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 1.1664 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 1.2413 -0.3139 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 3.9013 -1.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 5.3486 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 6.0061 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 5.1552 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 3.8161 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 3.5085 0.4103 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6617 2.7906 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8788 0.4800 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 0.0143 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 4.6599 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -0.0038 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 3.6565 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 4.8840 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 0.1272 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 5.5437 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 5.7021 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 7.0446 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 5.9363 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 5.6433 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 4.9940 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 3.6593 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 2.9962 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 8 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC04619581 $$$$