ZINC00007301 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.3304 -1.3565 0.4920 C 0 0 0 0 0 0 3.5676 -0.6831 0.4442 C 0 0 0 0 0 0 3.6601 0.5697 -0.1899 C 0 0 0 0 0 0 2.5188 1.1466 -0.7774 C 0 0 0 0 0 0 1.2835 0.4696 -0.7280 C 0 0 0 0 0 0 1.1784 -0.7845 -0.0888 C 0 0 0 0 0 0 -0.1043 -1.4963 -0.0254 C 0 0 0 0 0 0 -1.4030 -1.0232 0.0320 C 0 0 0 0 0 0 -2.2222 -2.1373 0.0349 N 0 0 0 0 0 0 -1.4349 -3.2111 0.0021 C 0 0 0 0 0 0 -0.1463 -2.8988 -0.0321 N 0 0 0 0 0 0 -1.9692 0.3149 0.1070 C 0 0 0 0 0 0 -1.4465 1.2724 0.9924 C 0 0 0 0 0 0 -2.0325 2.5485 1.0350 C 0 0 0 0 0 0 -3.0727 2.9061 0.2590 N 0 0 0 0 0 0 -3.5753 1.9863 -0.5859 C 0 0 0 0 0 0 -3.0637 0.6818 -0.6946 C 0 0 0 0 0 0 4.8453 1.2188 -0.2360 F 0 0 0 0 0 0 2.2542 -2.3195 0.9750 H 0 0 0 0 0 0 4.4449 -1.1264 0.8911 H 0 0 0 0 0 0 2.5939 2.1058 -1.2675 H 0 0 0 0 0 0 0.4130 0.9104 -1.1890 H 0 0 0 0 0 0 -3.2292 -2.1316 0.0850 H 0 0 0 0 0 0 -1.8031 -4.2273 0.0086 H 0 0 0 0 0 0 -0.6201 1.0299 1.6434 H 0 0 0 0 0 0 -1.6544 3.3026 1.7095 H 0 0 0 0 0 0 -4.4094 2.2998 -1.1962 H 0 0 0 0 0 0 -3.4962 -0.0136 -1.3978 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00007301 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -46.7451 > 9.75853e-05 > 1 $$$$ ZINC03815730 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.2910 0.9406 1.1259 C 0 0 0 0 0 0 -3.5436 0.6870 -0.1921 C 0 0 0 0 0 0 -4.2575 1.3329 -1.3908 C 0 0 0 0 0 0 -2.1551 1.1301 -0.0962 N 0 0 0 0 0 0 -1.7205 2.3963 -0.0353 C 0 0 0 0 0 0 -0.4030 2.5245 0.0368 N 0 0 0 0 0 0 0.0824 1.2142 0.0434 C 0 0 0 0 0 0 -0.9967 0.3527 -0.0331 C 0 0 0 0 0 0 -1.0325 -1.1019 -0.0788 C 0 0 0 0 0 0 -1.5812 -1.8506 0.9760 C 0 0 0 0 0 0 -1.5680 -3.2527 0.8901 C 0 0 0 0 0 0 -1.0449 -3.9200 -0.1559 N 0 0 0 0 0 0 -0.5176 -3.2009 -1.1649 C 0 0 0 0 0 0 -0.4817 -1.7965 -1.1683 C 0 0 0 0 0 0 1.5246 0.9461 0.1289 C 0 0 0 0 0 0 2.0173 -0.2387 0.7187 C 0 0 0 0 0 0 3.4037 -0.4839 0.7846 C 0 0 0 0 0 0 4.3099 0.4575 0.2629 C 0 0 0 0 0 0 3.8311 1.6440 -0.3222 C 0 0 0 0 0 0 2.4440 1.8852 -0.3868 C 0 0 0 0 0 0 5.6400 0.2226 0.3254 F 0 0 0 0 0 0 -5.3082 0.5508 1.0818 H 0 0 0 0 0 0 -3.7879 0.4519 1.9608 H 0 0 0 0 0 0 -4.3523 2.0051 1.3540 H 0 0 0 0 0 0 -3.5446 -0.3879 -0.3708 H 0 0 0 0 0 0 -3.7161 1.1383 -2.3175 H 0 0 0 0 0 0 -5.2637 0.9303 -1.5093 H 0 0 0 0 0 0 -4.3467 2.4135 -1.2776 H 0 0 0 0 0 0 -2.3856 3.2476 -0.0528 H 0 0 0 0 0 0 -2.0036 -1.3580 1.8390 H 0 0 0 0 0 0 -1.9829 -3.8543 1.6853 H 0 0 0 0 0 0 -0.1066 -3.7615 -1.9914 H 0 0 0 0 0 0 -0.0477 -1.2605 -1.9994 H 0 0 0 0 0 0 1.3321 -0.9618 1.1323 H 0 0 0 0 0 0 3.7741 -1.3918 1.2370 H 0 0 0 0 0 0 4.5273 2.3674 -0.7195 H 0 0 0 0 0 0 2.0738 2.7956 -0.8346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03815730 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -28.679 > 5.27876e-05 > 1 $$$$ ZINC03810100 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.9380 -1.8378 0.4223 C 0 0 0 0 0 0 4.2774 -1.4632 0.6507 C 0 0 0 0 0 0 4.7147 -0.1734 0.2983 C 0 0 0 0 0 0 3.8156 0.7382 -0.2848 C 0 0 0 0 0 0 2.4769 0.3602 -0.5122 C 0 0 0 0 0 0 2.0248 -0.9297 -0.1566 C 0 0 0 0 0 0 0.6264 -1.3356 -0.3763 C 0 0 0 0 0 0 -0.5390 -0.5950 -0.4422 C 0 0 0 0 0 0 -1.5873 -1.4848 -0.6880 N 0 0 0 0 0 0 -1.0118 -2.6909 -0.7704 C 0 0 0 0 0 0 0.2966 -2.6788 -0.5756 N 0 0 0 0 0 0 -3.0043 -1.1928 -0.8303 C 0 0 0 0 0 0 -3.6405 -0.7686 0.5077 C 0 0 0 0 0 0 -5.0950 -0.2992 0.3543 C 0 0 0 0 0 0 -0.7651 0.8317 -0.2591 C 0 0 0 0 0 0 -1.2617 1.6366 -1.2984 C 0 0 0 0 0 0 -1.4836 3.0020 -1.0525 C 0 0 0 0 0 0 -1.2712 3.5711 0.1488 N 0 0 0 0 0 0 -0.7544 2.8116 1.1324 C 0 0 0 0 0 0 -0.4999 1.4384 0.9802 C 0 0 0 0 0 0 5.9975 0.1904 0.5191 F 0 0 0 0 0 0 -5.6408 0.2024 1.6315 N 0 3 0 0 0 0 2.6040 -2.8292 0.6903 H 0 0 0 0 0 0 4.9707 -2.1632 1.0932 H 0 0 0 0 0 0 4.1583 1.7249 -0.5602 H 0 0 0 0 0 0 1.8021 1.0640 -0.9728 H 0 0 0 0 0 0 -1.5610 -3.6022 -0.9604 H 0 0 0 0 0 0 -3.1159 -0.4134 -1.5842 H 0 0 0 0 0 0 -3.5043 -2.0774 -1.2283 H 0 0 0 0 0 0 -3.5789 -1.6036 1.2081 H 0 0 0 0 0 0 -3.0513 0.0372 0.9459 H 0 0 0 0 0 0 -5.1527 0.4995 -0.3879 H 0 0 0 0 0 0 -5.7187 -1.1173 -0.0112 H 0 0 0 0 0 0 -1.4467 1.2223 -2.2790 H 0 0 0 0 0 0 -1.8641 3.6463 -1.8314 H 0 0 0 0 0 0 -0.5652 3.3048 2.0745 H 0 0 0 0 0 0 -0.0983 0.8623 1.8015 H 0 0 0 0 0 0 -6.5961 0.5068 1.5012 H 0 0 0 0 0 0 -5.6204 -0.5270 2.3308 H 0 0 0 0 0 0 -5.0906 0.9868 1.9550 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 22 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 1 22 1 M END > ZINC03810100 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -21.0788 > 5.6821e-05 > 1 $$$$ ZINC03815763 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.5755 0.5917 -1.2829 C 0 0 0 0 0 0 -3.8741 0.9401 0.0421 C 0 0 0 0 0 0 -4.5924 0.2437 1.2114 C 0 0 0 0 0 0 -3.9645 2.4670 0.2529 C 0 0 0 0 0 0 -2.4431 0.4693 -0.0132 C 0 0 0 0 0 0 -2.0677 -0.7892 -0.2084 N 0 0 0 0 0 0 -0.6659 -0.7904 -0.1775 C 0 0 0 0 0 0 -0.2423 0.5073 0.0576 C 0 0 0 0 0 0 -1.3890 1.2726 0.1479 N 0 0 0 0 0 0 1.0654 1.1293 0.2366 C 0 0 0 0 0 0 2.0166 0.5574 1.1101 C 0 0 0 0 0 0 3.2764 1.1609 1.2910 C 0 0 0 0 0 0 3.5957 2.3452 0.6026 C 0 0 0 0 0 0 2.6539 2.9249 -0.2665 C 0 0 0 0 0 0 1.3938 2.3213 -0.4473 C 0 0 0 0 0 0 4.8059 2.9261 0.7760 F 0 0 0 0 0 0 0.0766 -2.0422 -0.3871 C 0 0 0 0 0 0 1.3938 -2.0502 -0.8855 C 0 0 0 0 0 0 2.0465 -3.2802 -1.0621 C 0 0 0 0 0 0 1.4742 -4.4649 -0.7792 N 0 0 0 0 0 0 0.2121 -4.4608 -0.3112 C 0 0 0 0 0 0 -0.5222 -3.2845 -0.0985 C 0 0 0 0 0 0 -4.5669 -0.4845 -1.4623 H 0 0 0 0 0 0 -5.6167 0.9148 -1.2851 H 0 0 0 0 0 0 -4.0782 1.0639 -2.1308 H 0 0 0 0 0 0 -4.1085 0.4662 2.1630 H 0 0 0 0 0 0 -5.6346 0.5546 1.2868 H 0 0 0 0 0 0 -4.5824 -0.8405 1.0897 H 0 0 0 0 0 0 -3.4799 3.0139 -0.5570 H 0 0 0 0 0 0 -5.0030 2.7984 0.2870 H 0 0 0 0 0 0 -3.5004 2.7723 1.1915 H 0 0 0 0 0 0 -1.4214 2.2614 0.3365 H 0 0 0 0 0 0 1.7848 -0.3512 1.6483 H 0 0 0 0 0 0 4.0011 0.7187 1.9584 H 0 0 0 0 0 0 2.9049 3.8325 -0.7950 H 0 0 0 0 0 0 0.6864 2.7746 -1.1267 H 0 0 0 0 0 0 1.9006 -1.1303 -1.1370 H 0 0 0 0 0 0 3.0568 -3.3137 -1.4422 H 0 0 0 0 0 0 -0.2246 -5.4252 -0.0979 H 0 0 0 0 0 0 -1.5342 -3.3315 0.2766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03815763 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -36.7139 > 5.74561e-05 > 1 $$$$ ZINC03815767 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4253 -0.6948 1.1863 C 0 0 0 0 0 0 3.7953 -1.0054 -0.1769 C 0 0 0 0 0 0 4.6376 -0.4355 -1.3276 C 0 0 0 0 0 0 2.3841 -0.4991 -0.2315 C 0 0 0 0 0 0 2.0094 0.7617 -0.4038 N 0 0 0 0 0 0 0.6100 0.7624 -0.3010 C 0 0 0 0 0 0 0.1958 -0.5321 -0.0278 C 0 0 0 0 0 0 1.3453 -1.2968 0.0105 N 0 0 0 0 0 0 -1.1018 -1.1464 0.2345 C 0 0 0 0 0 0 -2.0145 -0.5401 1.1260 C 0 0 0 0 0 0 -3.2641 -1.1355 1.3868 C 0 0 0 0 0 0 -3.6118 -2.3465 0.7618 C 0 0 0 0 0 0 -2.7081 -2.9614 -0.1234 C 0 0 0 0 0 0 -1.4584 -2.3657 -0.3843 C 0 0 0 0 0 0 -4.8124 -2.9194 1.0116 F 0 0 0 0 0 0 -0.1416 2.0127 -0.4852 C 0 0 0 0 0 0 -1.4755 2.0171 -0.9363 C 0 0 0 0 0 0 -2.1364 3.2455 -1.0923 C 0 0 0 0 0 0 -1.5558 4.4317 -0.8337 N 0 0 0 0 0 0 -0.2780 4.4309 -0.4106 C 0 0 0 0 0 0 0.4657 3.2564 -0.2216 C 0 0 0 0 0 0 3.8279 -2.4106 -0.3289 O 0 0 0 0 0 0 5.4484 -1.0662 1.2492 H 0 0 0 0 0 0 4.4505 0.3804 1.3672 H 0 0 0 0 0 0 3.8566 -1.1498 1.9978 H 0 0 0 0 0 0 4.2059 -0.6741 -2.2999 H 0 0 0 0 0 0 4.6971 0.6518 -1.2613 H 0 0 0 0 0 0 5.6583 -0.8188 -1.3074 H 0 0 0 0 0 0 1.4218 -2.2756 0.2437 H 0 0 0 0 0 0 -1.7610 0.3887 1.6178 H 0 0 0 0 0 0 -3.9590 -0.6668 2.0677 H 0 0 0 0 0 0 -2.9801 -3.8906 -0.6018 H 0 0 0 0 0 0 -0.7806 -2.8485 -1.0734 H 0 0 0 0 0 0 -1.9898 1.0955 -1.1660 H 0 0 0 0 0 0 -3.1599 3.2766 -1.4357 H 0 0 0 0 0 0 0.1643 5.3967 -0.2155 H 0 0 0 0 0 0 1.4901 3.3067 0.1176 H 0 0 0 0 0 0 3.6379 -2.6068 -1.2343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03815767 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -50.581 > 7.34689e-05 > 1 $$$$ ZINC03815740 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.0363 0.3546 0.8013 C 0 0 0 0 0 0 -5.4033 -0.1080 1.4369 S 0 0 0 0 0 0 -4.5286 -0.3990 -0.1232 C 0 0 0 0 0 0 -3.0665 -0.7846 0.1266 C 0 0 0 0 0 0 -2.2967 -1.0589 -1.1749 C 0 0 0 0 0 0 -0.9044 -1.3855 -0.9181 N 0 0 0 0 0 0 -0.3631 -2.6090 -0.9075 C 0 0 0 0 0 0 0.9312 -2.6296 -0.6216 N 0 0 0 0 0 0 1.2785 -1.2886 -0.4294 C 0 0 0 0 0 0 0.1448 -0.5192 -0.6145 C 0 0 0 0 0 0 -0.0520 0.9186 -0.5036 C 0 0 0 0 0 0 -0.2970 1.7094 -1.6388 C 0 0 0 0 0 0 -0.4600 3.0952 -1.4756 C 0 0 0 0 0 0 -0.3858 3.7084 -0.2793 N 0 0 0 0 0 0 -0.1491 2.9487 0.8072 C 0 0 0 0 0 0 0.0333 1.5572 0.7442 C 0 0 0 0 0 0 2.6566 -0.9070 -0.0886 C 0 0 0 0 0 0 3.1700 0.3662 -0.4208 C 0 0 0 0 0 0 4.4910 0.7186 -0.0784 C 0 0 0 0 0 0 5.3119 -0.2025 0.5979 C 0 0 0 0 0 0 4.8134 -1.4754 0.9302 C 0 0 0 0 0 0 3.4917 -1.8237 0.5867 C 0 0 0 0 0 0 6.5792 0.1351 0.9265 F 0 0 0 0 0 0 -7.7128 0.5700 1.6286 H 0 0 0 0 0 0 -6.9658 1.2439 0.1747 H 0 0 0 0 0 0 -7.4622 -0.4568 0.2109 H 0 0 0 0 0 0 -4.5800 0.5055 -0.7306 H 0 0 0 0 0 0 -5.0413 -1.1893 -0.6727 H 0 0 0 0 0 0 -3.0261 -1.6671 0.7666 H 0 0 0 0 0 0 -2.5773 0.0169 0.6816 H 0 0 0 0 0 0 -2.3378 -0.1942 -1.8368 H 0 0 0 0 0 0 -2.7541 -1.8873 -1.7173 H 0 0 0 0 0 0 -0.9306 -3.5075 -1.1036 H 0 0 0 0 0 0 -0.3556 1.2618 -2.6197 H 0 0 0 0 0 0 -0.6492 3.7289 -2.3294 H 0 0 0 0 0 0 -0.0969 3.4660 1.7538 H 0 0 0 0 0 0 0.2210 0.9870 1.6420 H 0 0 0 0 0 0 2.5546 1.0769 -0.9490 H 0 0 0 0 0 0 4.8774 1.6936 -0.3356 H 0 0 0 0 0 0 5.4446 -2.1827 1.4471 H 0 0 0 0 0 0 3.1075 -2.8005 0.8411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03815740 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -33.5805 > 8.73589e-05 > 1 $$$$ ZINC03815726 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -7.1846 0.3001 2.1013 C 0 0 0 0 0 0 -6.5580 0.0847 0.7234 C 0 0 0 0 0 0 -5.1972 -0.2680 0.9016 O 0 0 0 0 0 0 -4.5200 -0.4918 -0.3227 C 0 0 0 0 0 0 -3.0620 -0.8423 -0.0123 C 0 0 0 0 0 0 -2.2406 -1.1252 -1.2798 C 0 0 0 0 0 0 -0.8546 -1.4306 -0.9680 N 0 0 0 0 0 0 -0.2998 -2.6473 -0.9213 C 0 0 0 0 0 0 0.9834 -2.6487 -0.5889 N 0 0 0 0 0 0 1.3081 -1.3011 -0.4028 C 0 0 0 0 0 0 0.1729 -0.5479 -0.6383 C 0 0 0 0 0 0 -0.0436 0.8889 -0.5532 C 0 0 0 0 0 0 -0.2655 1.6616 -1.7055 C 0 0 0 0 0 0 -0.4480 3.0477 -1.5659 C 0 0 0 0 0 0 -0.4129 3.6779 -0.3767 N 0 0 0 0 0 0 -0.1983 2.9355 0.7262 C 0 0 0 0 0 0 0.0004 1.5453 0.6875 C 0 0 0 0 0 0 2.6687 -0.8985 -0.0193 C 0 0 0 0 0 0 3.1797 0.3751 -0.3538 C 0 0 0 0 0 0 4.4837 0.7480 0.0297 C 0 0 0 0 0 0 5.2897 -0.1526 0.7500 C 0 0 0 0 0 0 4.7935 -1.4257 1.0851 C 0 0 0 0 0 0 3.4889 -1.7946 0.7003 C 0 0 0 0 0 0 6.5407 0.2048 1.1182 F 0 0 0 0 0 0 -8.2358 0.5748 2.0148 H 0 0 0 0 0 0 -7.1222 -0.6063 2.7037 H 0 0 0 0 0 0 -6.6725 1.0966 2.6416 H 0 0 0 0 0 0 -6.6386 0.9968 0.1298 H 0 0 0 0 0 0 -7.0882 -0.7066 0.1911 H 0 0 0 0 0 0 -4.5661 0.4020 -0.9473 H 0 0 0 0 0 0 -4.9965 -1.3063 -0.8707 H 0 0 0 0 0 0 -3.0310 -1.7113 0.6460 H 0 0 0 0 0 0 -2.6114 -0.0205 0.5452 H 0 0 0 0 0 0 -2.2691 -0.2707 -1.9554 H 0 0 0 0 0 0 -2.6682 -1.9669 -1.8259 H 0 0 0 0 0 0 -0.8494 -3.5550 -1.1257 H 0 0 0 0 0 0 -0.2921 1.2004 -2.6814 H 0 0 0 0 0 0 -0.6205 3.6675 -2.4333 H 0 0 0 0 0 0 -0.1774 3.4660 1.6667 H 0 0 0 0 0 0 0.1695 0.9894 1.5979 H 0 0 0 0 0 0 2.5758 1.0700 -0.9153 H 0 0 0 0 0 0 4.8684 1.7232 -0.2295 H 0 0 0 0 0 0 5.4135 -2.1173 1.6356 H 0 0 0 0 0 0 3.1065 -2.7716 0.9566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03815726 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -37.3526 > 7.42799e-05 > 1 $$$$ ZINC03815706 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.7037 0.2769 0.5954 C 0 0 0 0 0 0 -5.2838 -0.0481 1.0294 C 0 0 0 0 0 0 -4.9413 0.0101 2.2087 O 0 0 0 0 0 0 -4.4979 -0.3917 0.0024 O 0 0 0 0 0 0 -3.1403 -0.7101 0.2558 C 0 0 0 0 0 0 -2.4411 -1.0340 -1.0685 C 0 0 0 0 0 0 -1.0449 -1.3706 -0.8594 N 0 0 0 0 0 0 -0.5141 -2.5982 -0.8724 C 0 0 0 0 0 0 0.7867 -2.6295 -0.6215 N 0 0 0 0 0 0 1.1512 -1.2925 -0.4332 C 0 0 0 0 0 0 0.0189 -0.5136 -0.5811 C 0 0 0 0 0 0 -0.1650 0.9245 -0.4531 C 0 0 0 0 0 0 -0.4586 1.7236 -1.5706 C 0 0 0 0 0 0 -0.6108 3.1087 -1.3907 C 0 0 0 0 0 0 -0.4827 3.7123 -0.1942 N 0 0 0 0 0 0 -0.2006 2.9449 0.8757 C 0 0 0 0 0 0 -0.0258 1.5531 0.7948 C 0 0 0 0 0 0 2.5426 -0.9241 -0.1326 C 0 0 0 0 0 0 3.0556 0.3472 -0.4728 C 0 0 0 0 0 0 4.3893 0.6871 -0.1692 C 0 0 0 0 0 0 5.2232 -0.2446 0.4759 C 0 0 0 0 0 0 4.7251 -1.5156 0.8157 C 0 0 0 0 0 0 3.3907 -1.8515 0.5111 C 0 0 0 0 0 0 6.5027 0.0811 0.7674 F 0 0 0 0 0 0 -6.7020 1.1153 -0.1004 H 0 0 0 0 0 0 -7.1552 -0.5853 0.1058 H 0 0 0 0 0 0 -7.3108 0.5438 1.4603 H 0 0 0 0 0 0 -3.0807 -1.5629 0.9339 H 0 0 0 0 0 0 -2.6515 0.1326 0.7470 H 0 0 0 0 0 0 -2.5036 -0.1887 -1.7532 H 0 0 0 0 0 0 -2.9354 -1.8730 -1.5593 H 0 0 0 0 0 0 -1.0928 -3.4919 -1.0578 H 0 0 0 0 0 0 -0.5612 1.2846 -2.5519 H 0 0 0 0 0 0 -0.8359 3.7491 -2.2307 H 0 0 0 0 0 0 -0.1056 3.4554 1.8226 H 0 0 0 0 0 0 0.2004 0.9774 1.6803 H 0 0 0 0 0 0 2.4302 1.0661 -0.9778 H 0 0 0 0 0 0 4.7755 1.6606 -0.4324 H 0 0 0 0 0 0 5.3664 -2.2309 1.3086 H 0 0 0 0 0 0 3.0072 -2.8271 0.7711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03815706 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -50.1725 > 6.24992e-05 > 1 $$$$ ZINC03815750 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -7.2615 0.4392 1.5488 C 0 0 0 0 0 0 -6.3586 0.1507 0.4957 O 0 0 0 0 0 0 -5.1067 -0.2106 0.7968 C 0 0 0 0 0 0 -4.6520 -0.3262 1.9350 O 0 0 0 0 0 0 -4.2676 -0.4801 -0.4525 C 0 0 0 0 0 0 -2.8047 -0.8421 -0.1417 C 0 0 0 0 0 0 -1.9796 -1.0884 -1.4142 C 0 0 0 0 0 0 -0.5945 -1.4013 -1.1064 N 0 0 0 0 0 0 -0.0315 -2.6150 -1.1199 C 0 0 0 0 0 0 1.2491 -2.6257 -0.7773 N 0 0 0 0 0 0 1.5627 -1.2879 -0.5168 C 0 0 0 0 0 0 0.4244 -0.5306 -0.7222 C 0 0 0 0 0 0 0.1968 0.8982 -0.5627 C 0 0 0 0 0 0 -0.0241 1.7294 -1.6737 C 0 0 0 0 0 0 -0.2209 3.1042 -1.4617 C 0 0 0 0 0 0 -0.2012 3.6701 -0.2402 N 0 0 0 0 0 0 0.0132 2.8719 0.8231 C 0 0 0 0 0 0 0.2258 1.4878 0.7116 C 0 0 0 0 0 0 2.9169 -0.8973 -0.0997 C 0 0 0 0 0 0 3.4220 0.3953 -0.3622 C 0 0 0 0 0 0 4.7198 0.7560 0.0527 C 0 0 0 0 0 0 5.5255 -0.1760 0.7324 C 0 0 0 0 0 0 5.0350 -1.4681 0.9955 C 0 0 0 0 0 0 3.7366 -1.8247 0.5796 C 0 0 0 0 0 0 6.7705 0.1696 1.1306 F 0 0 0 0 0 0 -6.8970 1.2683 2.1568 H 0 0 0 0 0 0 -8.2332 0.7168 1.1408 H 0 0 0 0 0 0 -7.3975 -0.4305 2.1932 H 0 0 0 0 0 0 -4.3036 0.4093 -1.0817 H 0 0 0 0 0 0 -4.7412 -1.2858 -1.0130 H 0 0 0 0 0 0 -2.7711 -1.7301 0.4918 H 0 0 0 0 0 0 -2.3513 -0.0378 0.4396 H 0 0 0 0 0 0 -2.0045 -0.2151 -2.0656 H 0 0 0 0 0 0 -2.4042 -1.9145 -1.9861 H 0 0 0 0 0 0 -0.5730 -3.5141 -1.3772 H 0 0 0 0 0 0 -0.0400 1.3204 -2.6729 H 0 0 0 0 0 0 -0.3934 3.7678 -2.2961 H 0 0 0 0 0 0 0.0216 3.3514 1.7907 H 0 0 0 0 0 0 0.3924 0.8853 1.5924 H 0 0 0 0 0 0 2.8183 1.1148 -0.8921 H 0 0 0 0 0 0 5.1000 1.7459 -0.1513 H 0 0 0 0 0 0 5.6547 -2.1837 1.5150 H 0 0 0 0 0 0 3.3584 -2.8161 0.7807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03815750 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -42.5524 > 5.79759e-05 > 1 $$$$ ZINC03815773 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.5713 0.5620 0.3428 C 0 0 0 0 0 0 -4.9755 -0.0975 0.9125 S 0 0 0 0 0 0 -5.1995 -1.4468 1.4429 O 0 0 0 0 0 0 -4.3240 0.9238 1.7396 O 0 0 0 0 0 0 -4.0203 -0.2610 -0.6350 C 0 0 0 0 0 0 -2.6047 -0.7569 -0.3139 C 0 0 0 0 0 0 -1.7385 -0.9595 -1.5665 C 0 0 0 0 0 0 -0.3773 -1.3210 -1.2143 N 0 0 0 0 0 0 0.1416 -2.5537 -1.1919 C 0 0 0 0 0 0 1.4078 -2.6020 -0.8034 N 0 0 0 0 0 0 1.7591 -1.2725 -0.5464 C 0 0 0 0 0 0 0.6563 -0.4804 -0.8060 C 0 0 0 0 0 0 0.4659 0.9565 -0.6809 C 0 0 0 0 0 0 0.4195 1.7818 -1.8167 C 0 0 0 0 0 0 0.2452 3.1646 -1.6404 C 0 0 0 0 0 0 0.1209 3.7413 -0.4306 N 0 0 0 0 0 0 0.1652 2.9478 0.6573 C 0 0 0 0 0 0 0.3460 1.5566 0.5825 C 0 0 0 0 0 0 3.1088 -0.9248 -0.0766 C 0 0 0 0 0 0 3.6574 0.3580 -0.2973 C 0 0 0 0 0 0 4.9494 0.6759 0.1679 C 0 0 0 0 0 0 5.7061 -0.2893 0.8573 C 0 0 0 0 0 0 5.1724 -1.5715 1.0803 C 0 0 0 0 0 0 3.8800 -1.8853 0.6141 C 0 0 0 0 0 0 6.9456 0.0152 1.3033 F 0 0 0 0 0 0 -7.0313 -0.1433 -0.3452 H 0 0 0 0 0 0 -7.2094 0.6855 1.2163 H 0 0 0 0 0 0 -6.4154 1.5288 -0.1303 H 0 0 0 0 0 0 -3.9895 0.7167 -1.1124 H 0 0 0 0 0 0 -4.5489 -0.9606 -1.2795 H 0 0 0 0 0 0 -2.6649 -1.6920 0.2456 H 0 0 0 0 0 0 -2.1267 -0.0403 0.3559 H 0 0 0 0 0 0 -1.7122 -0.0528 -2.1707 H 0 0 0 0 0 0 -2.1564 -1.7448 -2.1975 H 0 0 0 0 0 0 -0.4215 -3.4378 -1.4550 H 0 0 0 0 0 0 0.5197 1.3625 -2.8069 H 0 0 0 0 0 0 0.2067 3.8252 -2.4940 H 0 0 0 0 0 0 0.0604 3.4366 1.6146 H 0 0 0 0 0 0 0.3744 0.9590 1.4821 H 0 0 0 0 0 0 3.0937 1.1043 -0.8335 H 0 0 0 0 0 0 5.3627 1.6585 -0.0046 H 0 0 0 0 0 0 5.7542 -2.3125 1.6080 H 0 0 0 0 0 0 3.4697 -2.8695 0.7857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03815773 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -91.8528 > 3.9614e-05 > 1 $$$$ ZINC03815749 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.7196 -1.2630 -2.2669 C 0 0 0 0 0 0 -5.4936 -1.3154 -0.7474 C 0 0 0 0 0 0 -5.4651 1.0832 -0.1178 C 0 0 0 0 0 0 -4.5960 2.3421 -0.2720 C 0 0 0 0 0 0 -3.9056 -0.5065 0.9744 C 0 0 0 0 0 0 -2.6250 -1.2993 0.6554 C 0 0 0 0 0 0 -1.6697 -1.4105 1.8622 C 0 0 0 0 0 0 -0.2862 -1.5741 1.4464 N 0 0 0 0 0 0 0.4767 -2.6614 1.6114 C 0 0 0 0 0 0 1.6990 -2.5399 1.1185 N 0 0 0 0 0 0 1.7634 -1.2417 0.6047 C 0 0 0 0 0 0 0.5341 -0.6424 0.8050 C 0 0 0 0 0 0 0.0423 0.6738 0.4205 C 0 0 0 0 0 0 -0.0771 1.0177 -0.9367 C 0 0 0 0 0 0 -0.6054 2.2741 -1.2758 C 0 0 0 0 0 0 -1.0398 3.1548 -0.3552 N 0 0 0 0 0 0 -0.8702 2.8529 0.9460 C 0 0 0 0 0 0 -0.3559 1.6200 1.3801 C 0 0 0 0 0 0 3.0031 -0.7370 -0.0086 C 0 0 0 0 0 0 3.3032 0.6431 -0.0214 C 0 0 0 0 0 0 4.4880 1.1131 -0.6232 C 0 0 0 0 0 0 5.3845 0.2048 -1.2155 C 0 0 0 0 0 0 5.0991 -1.1727 -1.2033 C 0 0 0 0 0 0 3.9135 -1.6393 -0.6010 C 0 0 0 0 0 0 6.5186 0.6563 -1.7955 F 0 0 0 0 0 0 -4.6749 -0.1722 -0.2568 N 0 3 0 0 0 0 -4.7767 -1.2679 -2.8157 H 0 0 0 0 0 0 -6.2852 -2.1359 -2.5976 H 0 0 0 0 0 0 -6.2854 -0.3850 -2.5792 H 0 0 0 0 0 0 -4.9954 -2.2599 -0.5245 H 0 0 0 0 0 0 -6.4479 -1.3510 -0.2178 H 0 0 0 0 0 0 -6.2407 1.1277 -0.8835 H 0 0 0 0 0 0 -5.9919 1.0948 0.8385 H 0 0 0 0 0 0 -5.2137 3.2406 -0.2263 H 0 0 0 0 0 0 -3.8467 2.4382 0.5137 H 0 0 0 0 0 0 -4.0756 2.3627 -1.2307 H 0 0 0 0 0 0 -4.5326 -1.0441 1.6886 H 0 0 0 0 0 0 -3.6072 0.4153 1.4754 H 0 0 0 0 0 0 -2.1144 -0.8044 -0.1700 H 0 0 0 0 0 0 -2.8535 -2.3025 0.2938 H 0 0 0 0 0 0 -1.9536 -2.2487 2.5008 H 0 0 0 0 0 0 -1.7171 -0.5228 2.4927 H 0 0 0 0 0 0 0.1295 -3.5671 2.0882 H 0 0 0 0 0 0 0.2371 0.3290 -1.7083 H 0 0 0 0 0 0 -0.7184 2.5620 -2.3106 H 0 0 0 0 0 0 -1.1886 3.5980 1.6601 H 0 0 0 0 0 0 -0.2490 1.4142 2.4357 H 0 0 0 0 0 0 2.6320 1.3486 0.4415 H 0 0 0 0 0 0 4.7156 2.1689 -0.6288 H 0 0 0 0 0 0 5.7913 -1.8687 -1.6539 H 0 0 0 0 0 0 3.6968 -2.6973 -0.5895 H 0 0 0 0 0 0 -3.9865 0.0137 -0.9739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 26 52 1 0 0 0 M CHG 1 26 1 M END > ZINC03815749 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2.24883 > 6.42032e-05 > 1 $$$$ ZINC03834001 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.4608 0.0295 -1.3892 C 0 0 0 0 0 0 5.8100 0.1339 0.0032 C 0 0 0 0 0 0 6.3429 1.3725 0.7479 C 0 0 0 0 0 0 6.1922 -1.1215 0.8131 C 0 0 0 0 0 0 4.3015 0.2313 -0.1413 C 0 0 0 0 0 0 3.2925 -0.6454 0.3542 C 0 0 0 0 0 0 2.1379 -0.0589 -0.0782 C 0 0 0 0 0 0 2.3829 1.0743 -0.7771 O 0 0 0 0 0 0 3.7711 1.2473 -0.8090 N 0 0 0 0 0 0 0.9081 -0.5648 0.1727 N 0 0 0 0 0 0 -0.2694 -0.0496 -0.2108 C 0 0 0 0 0 0 -0.3959 0.9745 -0.8722 O 0 0 0 0 0 0 -1.3013 -0.8068 0.2055 N 0 0 0 0 0 0 -2.6960 -0.5825 0.0356 C 0 0 0 0 0 0 -3.2637 0.6876 -0.2344 C 0 0 0 0 0 0 -4.6586 0.8300 -0.3674 C 0 0 0 0 0 0 -5.5003 -0.2877 -0.2241 C 0 0 0 0 0 0 -4.9461 -1.5500 0.0563 C 0 0 0 0 0 0 -3.5515 -1.6954 0.1896 C 0 0 0 0 0 0 -7.2080 -0.1120 -0.3850 Cl 0 0 0 0 0 0 6.2426 0.9103 -1.9950 H 0 0 0 0 0 0 7.5451 -0.0585 -1.3206 H 0 0 0 0 0 0 6.0892 -0.8382 -1.9351 H 0 0 0 0 0 0 5.8868 1.4675 1.7339 H 0 0 0 0 0 0 7.4235 1.3264 0.8831 H 0 0 0 0 0 0 6.1216 2.2895 0.1998 H 0 0 0 0 0 0 5.8437 -2.0321 0.3245 H 0 0 0 0 0 0 7.2733 -1.2069 0.9264 H 0 0 0 0 0 0 5.7615 -1.0956 1.8148 H 0 0 0 0 0 0 3.4142 -1.5488 0.9289 H 0 0 0 0 0 0 0.8971 -1.4081 0.7134 H 0 0 0 0 0 0 -1.0707 -1.6713 0.6614 H 0 0 0 0 0 0 -2.6512 1.5711 -0.3397 H 0 0 0 0 0 0 -5.0826 1.8007 -0.5781 H 0 0 0 0 0 0 -5.5945 -2.4063 0.1684 H 0 0 0 0 0 0 -3.1489 -2.6744 0.4035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03834001 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -28.488 > 9.56269e-05 > 1 $$$$ ZINC03834003 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.9567 -0.6051 1.4642 C 0 0 0 0 0 0 6.4913 -0.2910 0.0352 C 0 0 0 0 0 0 6.7526 -1.4738 -0.9112 C 0 0 0 0 0 0 5.0417 0.1234 0.0297 C 0 0 0 0 0 0 3.8841 -0.6653 -0.2289 C 0 0 0 0 0 0 2.8675 0.2332 -0.0749 C 0 0 0 0 0 0 3.3317 1.4636 0.2513 O 0 0 0 0 0 0 4.7271 1.3760 0.3190 N 0 0 0 0 0 0 1.5622 -0.0863 -0.2328 N 0 0 0 0 0 0 0.5093 0.7326 -0.0951 C 0 0 0 0 0 0 0.5853 1.9166 0.2112 O 0 0 0 0 0 0 -0.6479 0.0916 -0.3267 N 0 0 0 0 0 0 -1.9862 0.5792 -0.2595 C 0 0 0 0 0 0 -2.3291 1.9544 -0.2426 C 0 0 0 0 0 0 -3.6783 2.3519 -0.1864 C 0 0 0 0 0 0 -4.6989 1.3844 -0.1544 C 0 0 0 0 0 0 -4.3738 0.0157 -0.1838 C 0 0 0 0 0 0 -3.0197 -0.3879 -0.2399 C 0 0 0 0 0 0 -2.6130 -2.0728 -0.2875 Cl 0 0 0 0 0 0 -5.6502 -1.1490 -0.1541 Cl 0 0 0 0 0 0 6.3872 -1.4295 1.8941 H 0 0 0 0 0 0 8.0124 -0.8754 1.4876 H 0 0 0 0 0 0 6.8238 0.2615 2.1134 H 0 0 0 0 0 0 7.0882 0.5483 -0.3261 H 0 0 0 0 0 0 6.4439 -1.2330 -1.9291 H 0 0 0 0 0 0 7.8130 -1.7246 -0.9402 H 0 0 0 0 0 0 6.2103 -2.3660 -0.5980 H 0 0 0 0 0 0 3.8294 -1.7118 -0.4808 H 0 0 0 0 0 0 1.3843 -1.0405 -0.4833 H 0 0 0 0 0 0 -0.5945 -0.8979 -0.5061 H 0 0 0 0 0 0 -1.5772 2.7292 -0.2767 H 0 0 0 0 0 0 -3.9277 3.4034 -0.1694 H 0 0 0 0 0 0 -5.7341 1.6905 -0.1113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 M END > ZINC03834003 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -22.0386 > 0.000131407 > 1 $$$$ ZINC03833997 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.4977 -1.6262 -1.3291 C 0 0 0 0 0 0 4.8191 -1.1082 -0.0484 C 0 0 0 0 0 0 5.8035 -0.2114 0.7235 C 0 0 0 0 0 0 4.4628 -2.3175 0.8383 C 0 0 0 0 0 0 3.5846 -0.3281 -0.4022 C 0 0 0 0 0 0 2.2609 -0.4804 -0.0997 C 0 0 0 0 0 0 1.6448 0.6153 -0.7638 C 0 0 0 0 0 0 2.5096 1.3700 -1.4122 N 0 0 0 0 0 0 3.7553 0.7730 -1.1867 O 0 0 0 0 0 0 0.2710 0.9416 -0.7824 N 0 0 0 0 0 0 -0.7529 0.3011 -0.2005 C 0 0 0 0 0 0 -0.6384 -0.7182 0.4744 O 0 0 0 0 0 0 -1.9242 0.9213 -0.4328 N 0 0 0 0 0 0 -3.2310 0.5449 -0.0154 C 0 0 0 0 0 0 -4.2235 1.5496 -0.0199 C 0 0 0 0 0 0 -5.5461 1.2501 0.3610 C 0 0 0 0 0 0 -5.8913 -0.0590 0.7414 C 0 0 0 0 0 0 -4.9143 -1.0702 0.7371 C 0 0 0 0 0 0 -3.5907 -0.7744 0.3567 C 0 0 0 0 0 0 -7.1626 -0.3449 1.1057 F 0 0 0 0 0 0 5.7931 -0.8038 -1.9820 H 0 0 0 0 0 0 6.3942 -2.2044 -1.1039 H 0 0 0 0 0 0 4.8247 -2.2672 -1.8998 H 0 0 0 0 0 0 5.3519 0.1722 1.6392 H 0 0 0 0 0 0 6.7079 -0.7529 1.0017 H 0 0 0 0 0 0 6.1072 0.6497 0.1267 H 0 0 0 0 0 0 3.7725 -2.9923 0.3304 H 0 0 0 0 0 0 5.3485 -2.8949 1.1043 H 0 0 0 0 0 0 3.9866 -2.0018 1.7675 H 0 0 0 0 0 0 1.8056 -1.2533 0.5016 H 0 0 0 0 0 0 0.0693 1.7649 -1.3196 H 0 0 0 0 0 0 -1.8781 1.7946 -0.9281 H 0 0 0 0 0 0 -3.9815 2.5621 -0.3074 H 0 0 0 0 0 0 -6.3010 2.0221 0.3630 H 0 0 0 0 0 0 -5.1828 -2.0759 1.0242 H 0 0 0 0 0 0 -2.8714 -1.5799 0.3536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03833997 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -24.5196 > 0.00011565 > 1 $$$$ ZINC03834016 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.0318 -0.0483 -1.4128 C 0 0 0 0 0 0 5.3922 0.0334 -0.0138 C 0 0 0 0 0 0 5.9673 1.2316 0.7649 C 0 0 0 0 0 0 5.7398 -1.2574 0.7551 C 0 0 0 0 0 0 3.8866 0.1817 -0.1455 C 0 0 0 0 0 0 2.8537 -0.6783 0.3296 C 0 0 0 0 0 0 1.7155 -0.0436 -0.0774 C 0 0 0 0 0 0 1.9916 1.1024 -0.7430 O 0 0 0 0 0 0 3.3844 1.2334 -0.7786 N 0 0 0 0 0 0 0.4720 -0.5188 0.1660 N 0 0 0 0 0 0 -0.6911 0.0439 -0.1941 C 0 0 0 0 0 0 -0.7894 1.0913 -0.8231 O 0 0 0 0 0 0 -1.7436 -0.6935 0.2055 N 0 0 0 0 0 0 -3.1317 -0.4213 0.0517 C 0 0 0 0 0 0 -3.6613 0.8732 -0.1771 C 0 0 0 0 0 0 -5.0521 1.0621 -0.2963 C 0 0 0 0 0 0 -5.9265 -0.0328 -0.1803 C 0 0 0 0 0 0 -5.4106 -1.3189 0.0589 C 0 0 0 0 0 0 -4.0204 -1.5116 0.1786 C 0 0 0 0 0 0 -7.2624 0.1498 -0.2931 F 0 0 0 0 0 0 5.8377 0.8569 -1.9901 H 0 0 0 0 0 0 7.1132 -0.1717 -1.3539 H 0 0 0 0 0 0 5.6305 -0.8870 -1.9825 H 0 0 0 0 0 0 5.5198 1.3104 1.7562 H 0 0 0 0 0 0 7.0467 1.1481 0.8916 H 0 0 0 0 0 0 5.7715 2.1713 0.2463 H 0 0 0 0 0 0 5.3605 -2.1414 0.2413 H 0 0 0 0 0 0 6.8183 -1.3795 0.8588 H 0 0 0 0 0 0 5.3156 -1.2489 1.7598 H 0 0 0 0 0 0 2.9506 -1.6022 0.8757 H 0 0 0 0 0 0 0.4379 -1.3775 0.6808 H 0 0 0 0 0 0 -1.5373 -1.5782 0.6336 H 0 0 0 0 0 0 -3.0227 1.7404 -0.2605 H 0 0 0 0 0 0 -5.4500 2.0498 -0.4754 H 0 0 0 0 0 0 -6.0870 -2.1556 0.1497 H 0 0 0 0 0 0 -3.6474 -2.5085 0.3608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03834016 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -29.1826 > 7.11981e-05 > 1 $$$$ ZINC03833999 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.8270 0.8290 -1.2839 C 0 0 0 0 0 0 6.2681 0.2548 0.0316 C 0 0 0 0 0 0 6.7661 -1.1973 0.1780 C 0 0 0 0 0 0 6.7885 1.0693 1.2311 C 0 0 0 0 0 0 4.7503 0.2934 0.0047 C 0 0 0 0 0 0 3.8217 -0.7847 0.0936 C 0 0 0 0 0 0 2.6130 -0.1549 0.0140 C 0 0 0 0 0 0 2.7536 1.1855 -0.1117 O 0 0 0 0 0 0 4.1261 1.4575 -0.1161 N 0 0 0 0 0 0 1.4294 -0.8094 0.0588 N 0 0 0 0 0 0 0.2056 -0.2669 -0.0245 C 0 0 0 0 0 0 -0.0178 0.9312 -0.1511 O 0 0 0 0 0 0 -0.7610 -1.1988 0.0656 N 0 0 0 0 0 0 -2.1710 -1.0191 -0.0177 C 0 0 0 0 0 0 -2.9846 -2.0178 0.5588 C 0 0 0 0 0 0 -4.3877 -1.9183 0.4972 C 0 0 0 0 0 0 -4.9957 -0.8265 -0.1504 C 0 0 0 0 0 0 -4.1928 0.1715 -0.7440 C 0 0 0 0 0 0 -2.7886 0.0714 -0.6801 C 0 0 0 0 0 0 -4.9072 1.5159 -1.5616 Cl 0 0 0 0 0 0 -6.7201 -0.7406 -0.2094 Cl 0 0 0 0 0 0 6.4627 0.2694 -2.1460 H 0 0 0 0 0 0 7.9165 0.8010 -1.3041 H 0 0 0 0 0 0 6.5249 1.8682 -1.4221 H 0 0 0 0 0 0 7.8554 -1.2431 0.1990 H 0 0 0 0 0 0 6.4039 -1.6515 1.1010 H 0 0 0 0 0 0 6.4308 -1.8190 -0.6529 H 0 0 0 0 0 0 6.4854 2.1150 1.1608 H 0 0 0 0 0 0 6.3965 0.6819 2.1720 H 0 0 0 0 0 0 7.8768 1.0488 1.2892 H 0 0 0 0 0 0 4.0271 -1.8374 0.1974 H 0 0 0 0 0 0 1.4974 -1.8044 0.1541 H 0 0 0 0 0 0 -0.4659 -2.1375 0.2687 H 0 0 0 0 0 0 -2.5436 -2.8656 1.0628 H 0 0 0 0 0 0 -5.0047 -2.6818 0.9475 H 0 0 0 0 0 0 -2.2049 0.8464 -1.1549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 M END > ZINC03833999 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -21.2953 > 6.77487e-05 > 1 $$$$ ZINC04617906 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.6981 -0.9267 0.7860 C 0 0 0 0 0 0 -5.7712 -0.7469 -0.4304 C 0 0 0 0 0 0 -6.4857 0.0615 -1.5292 C 0 0 0 0 0 0 -5.4314 -2.1407 -0.9942 C 0 0 0 0 0 0 -4.5054 -0.0240 -0.0058 C 0 0 0 0 0 0 -3.1521 -0.4751 -0.0744 C 0 0 0 0 0 0 -2.4384 0.5717 0.4378 C 0 0 0 0 0 0 -3.3252 1.5635 0.7794 N 0 0 0 0 0 0 -4.5928 1.2014 0.5092 N 0 0 0 0 0 0 -1.0961 0.6967 0.6137 N 0 0 0 0 0 0 -0.1268 -0.1907 0.3317 C 0 0 0 0 0 0 -0.3189 -1.3012 -0.1525 O 0 0 0 0 0 0 1.0870 0.2921 0.6399 N 0 0 0 0 0 0 2.3708 -0.3056 0.4741 C 0 0 0 0 0 0 2.5773 -1.6909 0.2570 C 0 0 0 0 0 0 3.8806 -2.2034 0.1151 C 0 0 0 0 0 0 4.9905 -1.3431 0.1961 C 0 0 0 0 0 0 4.8011 0.0324 0.4250 C 0 0 0 0 0 0 3.4935 0.5514 0.5678 C 0 0 0 0 0 0 3.2536 2.2432 0.8616 Cl 0 0 0 0 0 0 6.1849 1.0621 0.5306 Cl 0 0 0 0 0 0 -6.9899 0.0366 1.2061 H 0 0 0 0 0 0 -7.6115 -1.4584 0.5198 H 0 0 0 0 0 0 -6.2025 -1.4890 1.5779 H 0 0 0 0 0 0 -5.8380 0.2064 -2.3944 H 0 0 0 0 0 0 -7.3922 -0.4382 -1.8703 H 0 0 0 0 0 0 -6.7719 1.0504 -1.1692 H 0 0 0 0 0 0 -4.9251 -2.7576 -0.2508 H 0 0 0 0 0 0 -6.3295 -2.6750 -1.3047 H 0 0 0 0 0 0 -4.7772 -2.0691 -1.8639 H 0 0 0 0 0 0 -2.7777 -1.4191 -0.4433 H 0 0 0 0 0 0 -3.1133 2.4652 1.1829 H 0 0 0 0 0 0 -0.7990 1.5691 1.0103 H 0 0 0 0 0 0 1.1314 1.2435 0.9663 H 0 0 0 0 0 0 1.7531 -2.3866 0.1999 H 0 0 0 0 0 0 4.0263 -3.2608 -0.0546 H 0 0 0 0 0 0 5.9905 -1.7373 0.0873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 M END > ZINC04617906 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -14.4336 > 8.10183e-05 > 1 $$$$ ZINC03834018 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.6055 2.2187 -0.3212 C 0 0 0 0 0 0 -3.6790 0.7331 -0.0789 C 0 0 0 0 0 0 -4.8424 -0.0677 0.1258 C 0 0 0 0 0 0 -4.5388 -1.3441 0.3116 N 0 0 0 0 0 0 -3.1460 -1.4390 0.2309 O 0 0 0 0 0 0 -2.6736 -0.1916 -0.0021 C 0 0 0 0 0 0 -1.3668 0.1224 -0.1535 N 0 0 0 0 0 0 -0.3207 -0.7109 -0.0719 C 0 0 0 0 0 0 -0.4022 -1.9065 0.1842 O 0 0 0 0 0 0 0.8381 -0.0696 -0.2942 N 0 0 0 0 0 0 2.1732 -0.5698 -0.2719 C 0 0 0 0 0 0 2.5048 -1.9472 -0.3179 C 0 0 0 0 0 0 3.8515 -2.3567 -0.3028 C 0 0 0 0 0 0 4.8804 -1.3991 -0.2497 C 0 0 0 0 0 0 4.5662 -0.0279 -0.2166 C 0 0 0 0 0 0 3.2147 0.3878 -0.2313 C 0 0 0 0 0 0 2.8211 2.0763 -0.2017 Cl 0 0 0 0 0 0 5.8525 1.1250 -0.1623 Cl 0 0 0 0 0 0 -6.2892 0.3624 0.1506 C 0 0 0 0 0 0 -7.0917 -0.3022 -0.9785 C 0 0 0 0 0 0 -6.9213 0.1236 1.5304 C 0 0 0 0 0 0 -3.8345 2.4666 -1.3580 H 0 0 0 0 0 0 -4.3137 2.7643 0.3028 H 0 0 0 0 0 0 -2.6201 2.6282 -0.1010 H 0 0 0 0 0 0 -1.1892 1.0872 -0.3572 H 0 0 0 0 0 0 0.7896 0.9269 -0.4305 H 0 0 0 0 0 0 1.7461 -2.7142 -0.3700 H 0 0 0 0 0 0 4.0924 -3.4099 -0.3338 H 0 0 0 0 0 0 5.9137 -1.7145 -0.2383 H 0 0 0 0 0 0 -6.3293 1.4363 -0.0305 H 0 0 0 0 0 0 -7.1035 -1.3873 -0.8676 H 0 0 0 0 0 0 -8.1253 0.0433 -0.9873 H 0 0 0 0 0 0 -6.6558 -0.0757 -1.9519 H 0 0 0 0 0 0 -6.3671 0.6485 2.3090 H 0 0 0 0 0 0 -7.9527 0.4745 1.5607 H 0 0 0 0 0 0 -6.9219 -0.9371 1.7851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03834018 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -21.6847 > 7.58232e-05 > 1 $$$$ ZINC03834013 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.6100 -1.2060 0.0339 C 0 0 0 0 0 0 -5.4641 -0.2103 -0.0337 C 0 0 0 0 0 0 -5.7740 1.1547 -0.2006 C 0 0 0 0 0 0 -4.7506 2.1146 -0.2538 C 0 0 0 0 0 0 -3.4082 1.7178 -0.1384 C 0 0 0 0 0 0 -3.0731 0.3516 0.0155 C 0 0 0 0 0 0 -4.1082 -0.6207 0.0691 C 0 0 0 0 0 0 -3.7531 -2.0956 0.2360 C 0 0 0 0 0 0 -1.7274 -0.0841 0.1836 N 0 0 0 0 0 0 -0.5924 0.5013 -0.2390 C 0 0 0 0 0 0 -0.5566 1.5300 -0.9054 O 0 0 0 0 0 0 0.4902 -0.1902 0.1468 N 0 0 0 0 0 0 1.7836 0.1075 -0.1165 C 0 0 0 0 0 0 2.8316 -0.6458 0.3290 C 0 0 0 0 0 0 3.9654 0.0458 -0.1888 C 0 0 0 0 0 0 3.6015 1.1165 -0.8818 N 0 0 0 0 0 0 2.2035 1.1690 -0.8443 O 0 0 0 0 0 0 5.4396 -0.2881 -0.0427 C 0 0 0 0 0 0 6.0589 -0.5300 -1.4322 C 0 0 0 0 0 0 6.1670 0.8675 0.6702 C 0 0 0 0 0 0 5.6197 -1.5678 0.7988 C 0 0 0 0 0 0 -6.6032 -1.8549 -0.8422 H 0 0 0 0 0 0 -6.5339 -1.8219 0.9303 H 0 0 0 0 0 0 -7.5756 -0.7005 0.0646 H 0 0 0 0 0 0 -6.8017 1.4774 -0.2858 H 0 0 0 0 0 0 -4.9925 3.1601 -0.3770 H 0 0 0 0 0 0 -2.6478 2.4846 -0.1634 H 0 0 0 0 0 0 -3.5058 -2.3052 1.2766 H 0 0 0 0 0 0 -4.5606 -2.7631 -0.0587 H 0 0 0 0 0 0 -2.8998 -2.3633 -0.3872 H 0 0 0 0 0 0 -1.6414 -0.9774 0.6318 H 0 0 0 0 0 0 0.3452 -1.0121 0.7005 H 0 0 0 0 0 0 2.8095 -1.5425 0.9261 H 0 0 0 0 0 0 5.9816 0.3588 -2.0600 H 0 0 0 0 0 0 7.1155 -0.7887 -1.3620 H 0 0 0 0 0 0 5.5508 -1.3405 -1.9558 H 0 0 0 0 0 0 5.7364 1.0589 1.6535 H 0 0 0 0 0 0 7.2270 0.6525 0.8061 H 0 0 0 0 0 0 6.0927 1.7941 0.0990 H 0 0 0 0 0 0 5.1278 -2.4228 0.3336 H 0 0 0 0 0 0 6.6737 -1.8222 0.9138 H 0 0 0 0 0 0 5.2031 -1.4482 1.7996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03834013 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -28.4965 > 4.58793e-05 > 1 $$$$ ZINC03834012 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.7811 -0.7253 -0.5914 C 0 0 0 0 0 0 -5.5309 0.1041 -0.3501 C 0 0 0 0 0 0 -5.6602 1.5066 -0.2914 C 0 0 0 0 0 0 -4.5366 2.3148 -0.0546 C 0 0 0 0 0 0 -3.2739 1.7271 0.1270 C 0 0 0 0 0 0 -3.1184 0.3223 0.0575 C 0 0 0 0 0 0 -4.2549 -0.4965 -0.1815 C 0 0 0 0 0 0 -4.0928 -2.0125 -0.2537 C 0 0 0 0 0 0 -1.8637 -0.3131 0.2818 N 0 0 0 0 0 0 -0.6244 0.1736 0.0922 C 0 0 0 0 0 0 -0.3840 1.2931 -0.3522 O 0 0 0 0 0 0 0.3140 -0.7207 0.4341 N 0 0 0 0 0 0 1.7192 -0.6001 0.3663 C 0 0 0 0 0 0 2.4660 0.5172 -0.0975 C 0 0 0 0 0 0 3.7626 0.1118 0.0479 C 0 0 0 0 0 0 3.7972 -1.1512 0.5585 O 0 0 0 0 0 0 2.4861 -1.5983 0.7584 N 0 0 0 0 0 0 5.0849 0.7664 -0.2363 C 0 0 0 0 0 0 5.9050 0.8780 1.0615 C 0 0 0 0 0 0 5.8710 -0.0640 -1.2666 C 0 0 0 0 0 0 4.8789 2.1833 -0.8066 C 0 0 0 0 0 0 -6.7331 -1.2127 -1.5654 H 0 0 0 0 0 0 -6.8929 -1.4878 0.1798 H 0 0 0 0 0 0 -7.6790 -0.1071 -0.5737 H 0 0 0 0 0 0 -6.6254 1.9741 -0.4234 H 0 0 0 0 0 0 -4.6416 3.3886 -0.0044 H 0 0 0 0 0 0 -2.4350 2.3768 0.3283 H 0 0 0 0 0 0 -3.9981 -2.4267 0.7501 H 0 0 0 0 0 0 -4.9291 -2.5075 -0.7435 H 0 0 0 0 0 0 -3.2060 -2.2820 -0.8275 H 0 0 0 0 0 0 -1.9362 -1.2748 0.5607 H 0 0 0 0 0 0 0.0101 -1.6046 0.7988 H 0 0 0 0 0 0 2.1077 1.4631 -0.4757 H 0 0 0 0 0 0 6.1000 -0.1045 1.4933 H 0 0 0 0 0 0 6.8688 1.3574 0.8886 H 0 0 0 0 0 0 5.3741 1.4628 1.8136 H 0 0 0 0 0 0 5.3155 -0.1613 -2.2002 H 0 0 0 0 0 0 6.8340 0.3910 -1.4998 H 0 0 0 0 0 0 6.0651 -1.0723 -0.8985 H 0 0 0 0 0 0 4.3331 2.8174 -0.1066 H 0 0 0 0 0 0 5.8298 2.6730 -1.0186 H 0 0 0 0 0 0 4.3093 2.1579 -1.7365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03834012 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -24.0013 > 0.000126774 > 1 $$$$ ZINC03833974 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.8466 -0.2688 -1.3502 C 0 0 0 0 0 0 6.1752 -0.3769 0.0320 C 0 0 0 0 0 0 6.9089 0.5152 1.0512 C 0 0 0 0 0 0 6.2751 -1.8406 0.5073 C 0 0 0 0 0 0 4.7209 0.0483 -0.0691 C 0 0 0 0 0 0 3.5429 -0.7051 0.2079 C 0 0 0 0 0 0 2.5414 0.1837 -0.0578 C 0 0 0 0 0 0 3.0278 1.3809 -0.4612 O 0 0 0 0 0 0 4.4234 1.2795 -0.4634 N 0 0 0 0 0 0 1.2282 -0.1144 0.0750 N 0 0 0 0 0 0 0.1886 0.6957 -0.1718 C 0 0 0 0 0 0 0.2861 1.8481 -0.5766 O 0 0 0 0 0 0 -0.9820 0.0838 0.0709 N 0 0 0 0 0 0 -2.3126 0.5716 -0.0878 C 0 0 0 0 0 0 -2.6422 1.9423 -0.2349 C 0 0 0 0 0 0 -3.9847 2.3413 -0.3754 C 0 0 0 0 0 0 -5.0121 1.3807 -0.3629 C 0 0 0 0 0 0 -4.7007 0.0176 -0.2045 C 0 0 0 0 0 0 -3.3533 -0.3876 -0.0635 C 0 0 0 0 0 0 -2.9638 -2.0645 0.1431 Cl 0 0 0 0 0 0 -5.9856 -1.1379 -0.1824 Cl 0 0 0 0 0 0 6.8269 0.7572 -1.7206 H 0 0 0 0 0 0 7.8898 -0.5831 -1.3161 H 0 0 0 0 0 0 6.3352 -0.8884 -2.0875 H 0 0 0 0 0 0 6.4422 0.4575 2.0350 H 0 0 0 0 0 0 7.9540 0.2253 1.1601 H 0 0 0 0 0 0 6.8909 1.5624 0.7457 H 0 0 0 0 0 0 5.7757 -2.5191 -0.1852 H 0 0 0 0 0 0 7.3139 -2.1626 0.5854 H 0 0 0 0 0 0 5.8193 -1.9725 1.4892 H 0 0 0 0 0 0 3.4646 -1.7262 0.5437 H 0 0 0 0 0 0 1.0326 -1.0428 0.3985 H 0 0 0 0 0 0 -0.9442 -0.8867 0.3369 H 0 0 0 0 0 0 -1.8851 2.7127 -0.2389 H 0 0 0 0 0 0 -4.2238 3.3889 -0.4914 H 0 0 0 0 0 0 -6.0422 1.6880 -0.4707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 M END > ZINC03833974 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -24.8226 > 0.000146536 > 1 $$$$ ZINC03833980 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.3512 -0.8900 1.6526 C 0 0 0 0 0 0 -5.6777 -1.0646 0.2789 C 0 0 0 0 0 0 -6.6263 -0.6011 -0.8420 C 0 0 0 0 0 0 -5.3734 -2.5615 0.0720 C 0 0 0 0 0 0 -4.3966 -0.2524 0.2317 C 0 0 0 0 0 0 -3.0581 -0.7040 0.0319 C 0 0 0 0 0 0 -2.3268 0.4489 0.0849 C 0 0 0 0 0 0 -3.1829 1.5035 0.3018 N 0 0 0 0 0 0 -4.4540 1.0681 0.3909 N 0 0 0 0 0 0 -2.8978 2.9173 0.4350 C 0 0 0 0 0 0 -0.9863 0.6268 -0.0418 N 0 0 0 0 0 0 -0.0336 -0.2923 -0.2592 C 0 0 0 0 0 0 -0.2429 -1.4949 -0.3804 O 0 0 0 0 0 0 1.1844 0.2675 -0.3211 N 0 0 0 0 0 0 2.4583 -0.3461 -0.5039 C 0 0 0 0 0 0 2.6397 -1.6628 -0.9961 C 0 0 0 0 0 0 3.9344 -2.1906 -1.1584 C 0 0 0 0 0 0 5.0604 -1.4100 -0.8399 C 0 0 0 0 0 0 4.8956 -0.0964 -0.3628 C 0 0 0 0 0 0 3.5967 0.4376 -0.1980 C 0 0 0 0 0 0 3.3866 2.0592 0.3785 Cl 0 0 0 0 0 0 6.2985 0.8414 0.0096 Cl 0 0 0 0 0 0 -6.6117 0.1533 1.8354 H 0 0 0 0 0 0 -7.2681 -1.4744 1.7274 H 0 0 0 0 0 0 -5.6877 -1.2044 2.4587 H 0 0 0 0 0 0 -6.1598 -0.7087 -1.8217 H 0 0 0 0 0 0 -7.5522 -1.1761 -0.8478 H 0 0 0 0 0 0 -6.8939 0.4497 -0.7240 H 0 0 0 0 0 0 -4.7054 -2.9422 0.8455 H 0 0 0 0 0 0 -6.2833 -3.1611 0.1029 H 0 0 0 0 0 0 -4.8971 -2.7410 -0.8926 H 0 0 0 0 0 0 -2.7033 -1.7122 -0.1237 H 0 0 0 0 0 0 -2.4261 3.2837 -0.4765 H 0 0 0 0 0 0 -3.8198 3.4758 0.6023 H 0 0 0 0 0 0 -2.2313 3.0787 1.2820 H 0 0 0 0 0 0 -0.6915 1.5828 0.0382 H 0 0 0 0 0 0 1.2418 1.2563 -0.1393 H 0 0 0 0 0 0 1.8023 -2.2906 -1.2630 H 0 0 0 0 0 0 4.0612 -3.1974 -1.5305 H 0 0 0 0 0 0 6.0539 -1.8158 -0.9649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 M END > ZINC03833980 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -29.9789 > 6.80248e-05 > 1 $$$$ ZINC03833990 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.0094 1.3973 0.0306 C 0 0 0 0 0 0 6.6330 -0.0727 -0.2431 C 0 0 0 0 0 0 7.9282 -0.9087 -0.2644 C 0 0 0 0 0 0 5.9671 -0.1693 -1.6324 C 0 0 0 0 0 0 5.7067 -0.6130 0.8857 C 0 0 0 0 0 0 4.2654 -0.1706 0.8147 C 0 0 0 0 0 0 3.1536 -0.8613 0.2526 C 0 0 0 0 0 0 2.1204 0.0051 0.4685 C 0 0 0 0 0 0 2.5327 1.1268 1.1070 O 0 0 0 0 0 0 3.9095 0.9986 1.3248 N 0 0 0 0 0 0 0.8478 -0.2437 0.0819 N 0 0 0 0 0 0 -0.2183 0.5500 0.2590 C 0 0 0 0 0 0 -0.1894 1.6367 0.8244 O 0 0 0 0 0 0 -1.3320 0.0019 -0.2537 N 0 0 0 0 0 0 -2.6702 0.4947 -0.2545 C 0 0 0 0 0 0 -3.0195 1.8410 0.0185 C 0 0 0 0 0 0 -4.3664 2.2484 -0.0140 C 0 0 0 0 0 0 -5.3774 1.3216 -0.3261 C 0 0 0 0 0 0 -5.0441 -0.0153 -0.6121 C 0 0 0 0 0 0 -3.6923 -0.4288 -0.5802 C 0 0 0 0 0 0 -3.2741 -2.0721 -0.9424 Cl 0 0 0 0 0 0 -6.3073 -1.1281 -1.0026 Cl 0 0 0 0 0 0 7.4952 1.5139 1.0001 H 0 0 0 0 0 0 7.6931 1.7840 -0.7260 H 0 0 0 0 0 0 6.1306 2.0436 0.0300 H 0 0 0 0 0 0 7.7266 -1.9576 -0.4856 H 0 0 0 0 0 0 8.6257 -0.5465 -1.0209 H 0 0 0 0 0 0 8.4430 -0.8696 0.6965 H 0 0 0 0 0 0 5.0886 0.4733 -1.7077 H 0 0 0 0 0 0 6.6522 0.1391 -2.4231 H 0 0 0 0 0 0 5.6509 -1.1891 -1.8536 H 0 0 0 0 0 0 6.1222 -0.3519 1.8601 H 0 0 0 0 0 0 5.7196 -1.7028 0.8602 H 0 0 0 0 0 0 3.1401 -1.8260 -0.2285 H 0 0 0 0 0 0 0.7089 -1.1166 -0.3909 H 0 0 0 0 0 0 -1.2505 -0.9257 -0.6369 H 0 0 0 0 0 0 -2.2737 2.5868 0.2519 H 0 0 0 0 0 0 -4.6214 3.2767 0.2003 H 0 0 0 0 0 0 -6.4109 1.6353 -0.3509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 M END > ZINC03833990 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -4.4064 > 0.00012115 > 1 $$$$ ZINC03833998 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -7.1772 0.3971 1.3926 C 0 0 0 0 0 0 -6.5743 0.1829 -0.0086 C 0 0 0 0 0 0 -7.1357 1.2251 -0.9943 C 0 0 0 0 0 0 -6.9800 -1.2205 -0.5025 C 0 0 0 0 0 0 -5.0620 0.3033 0.0594 C 0 0 0 0 0 0 -4.0677 -0.6672 -0.2598 C 0 0 0 0 0 0 -2.9010 -0.0039 -0.0095 C 0 0 0 0 0 0 -3.1255 1.2586 0.4243 O 0 0 0 0 0 0 -4.5123 1.4407 0.4635 N 0 0 0 0 0 0 -1.6788 -0.5594 -0.1802 N 0 0 0 0 0 0 -0.4910 0.0210 0.0465 C 0 0 0 0 0 0 -0.3448 1.1730 0.4388 O 0 0 0 0 0 0 0.5297 -0.8124 -0.2272 N 0 0 0 0 0 0 1.9264 -0.5839 -0.0820 C 0 0 0 0 0 0 2.7973 -1.4184 -0.8151 C 0 0 0 0 0 0 4.1937 -1.2656 -0.7075 C 0 0 0 0 0 0 4.7439 -0.2803 0.1385 C 0 0 0 0 0 0 3.8765 0.5425 0.8869 C 0 0 0 0 0 0 2.4796 0.3926 0.7821 C 0 0 0 0 0 0 6.2551 -0.1309 0.2548 C 0 0 0 0 0 0 6.7173 -1.0293 1.1232 F 0 0 0 0 0 0 6.8343 -0.3409 -0.9279 F 0 0 0 0 0 0 6.5902 1.0885 0.6777 F 0 0 0 0 0 0 -6.9414 1.3904 1.7774 H 0 0 0 0 0 0 -8.2630 0.3011 1.3821 H 0 0 0 0 0 0 -6.7849 -0.3275 2.1068 H 0 0 0 0 0 0 -6.7137 1.0940 -1.9912 H 0 0 0 0 0 0 -8.2202 1.1549 -1.0792 H 0 0 0 0 0 0 -6.8987 2.2407 -0.6740 H 0 0 0 0 0 0 -6.6125 -1.9997 0.1663 H 0 0 0 0 0 0 -8.0641 -1.3240 -0.5572 H 0 0 0 0 0 0 -6.5836 -1.4223 -1.4982 H 0 0 0 0 0 0 -4.2063 -1.6762 -0.6118 H 0 0 0 0 0 0 -1.6840 -1.5089 -0.4993 H 0 0 0 0 0 0 0.2907 -1.7005 -0.6308 H 0 0 0 0 0 0 2.4059 -2.1798 -1.4738 H 0 0 0 0 0 0 4.8526 -1.9063 -1.2751 H 0 0 0 0 0 0 4.2833 1.2925 1.5492 H 0 0 0 0 0 0 1.8531 1.0375 1.3814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC03833998 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -20.742 > 8.05993e-05 > 1 $$$$ ZINC03834010 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.4352 1.8394 1.3523 C 0 0 0 0 0 0 5.6238 1.7834 0.0447 C 0 0 0 0 0 0 6.5571 1.5131 -1.1500 C 0 0 0 0 0 0 4.9451 3.1510 -0.1667 C 0 0 0 0 0 0 4.5819 0.6839 0.1373 C 0 0 0 0 0 0 3.1615 0.7884 0.0553 C 0 0 0 0 0 0 2.7425 -0.5037 0.2016 C 0 0 0 0 0 0 3.8466 -1.3087 0.3607 N 0 0 0 0 0 0 4.9748 -0.5750 0.3204 N 0 0 0 0 0 0 3.9302 -2.7420 0.5513 C 0 0 0 0 0 0 1.4803 -1.0058 0.2090 N 0 0 0 0 0 0 0.3184 -0.3590 0.0289 C 0 0 0 0 0 0 0.2203 0.8460 -0.1800 O 0 0 0 0 0 0 -0.7326 -1.1929 0.1207 N 0 0 0 0 0 0 -2.1148 -0.9004 -0.0443 C 0 0 0 0 0 0 -3.0394 -1.8067 0.5175 C 0 0 0 0 0 0 -4.4250 -1.5938 0.3775 C 0 0 0 0 0 0 -4.9102 -0.4749 -0.3311 C 0 0 0 0 0 0 -3.9884 0.4218 -0.9105 C 0 0 0 0 0 0 -2.6021 0.2123 -0.7726 C 0 0 0 0 0 0 -6.4099 -0.2588 -0.4857 C 0 0 0 0 0 0 -6.8519 -0.9822 -1.5133 F 0 0 0 0 0 0 -7.0515 -0.6448 0.6178 F 0 0 0 0 0 0 -6.6920 1.0250 -0.7100 F 0 0 0 0 0 0 6.9584 0.8997 1.5334 H 0 0 0 0 0 0 7.1837 2.6313 1.3266 H 0 0 0 0 0 0 5.7868 2.0202 2.2100 H 0 0 0 0 0 0 5.9958 1.4603 -2.0833 H 0 0 0 0 0 0 7.3095 2.2945 -1.2564 H 0 0 0 0 0 0 7.0835 0.5649 -1.0339 H 0 0 0 0 0 0 4.2732 3.3935 0.6576 H 0 0 0 0 0 0 5.6792 3.9540 -0.2359 H 0 0 0 0 0 0 4.3579 3.1660 -1.0858 H 0 0 0 0 0 0 2.5583 1.6729 -0.0882 H 0 0 0 0 0 0 3.4712 -3.2520 -0.2954 H 0 0 0 0 0 0 4.9729 -3.0541 0.6256 H 0 0 0 0 0 0 3.4143 -3.0203 1.4700 H 0 0 0 0 0 0 1.4361 -1.9968 0.3579 H 0 0 0 0 0 0 -0.5333 -2.1401 0.3889 H 0 0 0 0 0 0 -2.6981 -2.6709 1.0685 H 0 0 0 0 0 0 -5.1252 -2.2909 0.8140 H 0 0 0 0 0 0 -4.3457 1.2753 -1.4679 H 0 0 0 0 0 0 -1.9318 0.9181 -1.2415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC03834010 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -26.0233 > 0.000106964 > 1 $$$$ ZINC03833996 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.7128 2.1496 -1.6200 C 0 0 0 0 0 0 -5.0056 2.2467 -0.2555 C 0 0 0 0 0 0 -5.9888 1.9044 0.8792 C 0 0 0 0 0 0 -4.5207 3.6966 -0.0597 C 0 0 0 0 0 0 -3.8312 1.2863 -0.2201 C 0 0 0 0 0 0 -2.4463 1.5725 -0.0381 C 0 0 0 0 0 0 -1.8583 0.3402 -0.0949 C 0 0 0 0 0 0 -2.8379 -0.6073 -0.2966 N 0 0 0 0 0 0 -4.0484 -0.0178 -0.3721 N 0 0 0 0 0 0 -2.7157 -2.0502 -0.4232 C 0 0 0 0 0 0 -4.0578 -2.7561 -0.6702 C 0 0 0 0 0 0 -3.8962 -4.2080 -0.8006 C 0 0 0 0 0 0 -3.7617 -5.3515 -0.9026 N 0 0 0 0 0 0 -0.5451 0.0089 0.0214 N 0 0 0 0 0 0 0.5129 0.8178 0.1882 C 0 0 0 0 0 0 0.4469 2.0402 0.2602 O 0 0 0 0 0 0 1.6571 0.1218 0.2729 N 0 0 0 0 0 0 2.9879 0.5886 0.4816 C 0 0 0 0 0 0 3.3966 1.9303 0.2783 C 0 0 0 0 0 0 4.7352 2.3078 0.4951 C 0 0 0 0 0 0 5.6806 1.3515 0.9081 C 0 0 0 0 0 0 5.2918 0.0128 1.1003 C 0 0 0 0 0 0 3.9480 -0.3705 0.8839 C 0 0 0 0 0 0 3.4637 -2.0201 1.1074 Cl 0 0 0 0 0 0 6.4785 -1.1408 1.5972 Cl 0 0 0 0 0 0 -6.1004 1.1453 -1.7950 H 0 0 0 0 0 0 -6.5531 2.8406 -1.6862 H 0 0 0 0 0 0 -5.0268 2.3797 -2.4359 H 0 0 0 0 0 0 -5.5005 1.9589 1.8526 H 0 0 0 0 0 0 -6.8380 2.5875 0.8936 H 0 0 0 0 0 0 -6.3836 0.8936 0.7700 H 0 0 0 0 0 0 -3.8216 3.9918 -0.8431 H 0 0 0 0 0 0 -5.3521 4.4015 -0.0826 H 0 0 0 0 0 0 -4.0142 3.8212 0.8981 H 0 0 0 0 0 0 -1.9721 2.5319 0.1097 H 0 0 0 0 0 0 -2.2591 -2.4349 0.4890 H 0 0 0 0 0 0 -2.0313 -2.2633 -1.2448 H 0 0 0 0 0 0 -4.7507 -2.5702 0.1505 H 0 0 0 0 0 0 -4.5262 -2.3896 -1.5837 H 0 0 0 0 0 0 -0.3577 -0.9755 -0.0318 H 0 0 0 0 0 0 1.5847 -0.8826 0.2743 H 0 0 0 0 0 0 2.7043 2.6918 -0.0497 H 0 0 0 0 0 0 5.0356 3.3346 0.3415 H 0 0 0 0 0 0 6.7080 1.6419 1.0740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 3 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 M END > ZINC03833996 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -35.9266 > 5.78341e-05 > 1 $$$$ ZINC03834011 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.9839 -1.5938 -1.5170 C 0 0 0 0 0 0 5.1932 -2.0920 -0.2932 C 0 0 0 0 0 0 6.1117 -2.1657 0.9405 C 0 0 0 0 0 0 4.6688 -3.5095 -0.5957 C 0 0 0 0 0 0 4.0378 -1.1488 -0.0133 C 0 0 0 0 0 0 2.6393 -1.4280 -0.0035 C 0 0 0 0 0 0 2.0801 -0.2230 0.3131 C 0 0 0 0 0 0 3.0865 0.7085 0.4669 N 0 0 0 0 0 0 4.2904 0.1278 0.2705 N 0 0 0 0 0 0 3.0232 2.1128 0.8514 C 0 0 0 0 0 0 2.0714 2.9179 -0.0377 C 0 0 0 0 0 0 0.8621 2.9072 0.1801 O 0 0 0 0 0 0 2.5801 3.5987 -1.0581 N 0 0 0 0 0 0 0.7686 0.0992 0.4451 N 0 0 0 0 0 0 -0.3079 -0.6947 0.4439 C 0 0 0 0 0 0 -0.2666 -1.9219 0.4292 O 0 0 0 0 0 0 -1.4395 0.0244 0.4672 N 0 0 0 0 0 0 -2.7915 -0.4227 0.4380 C 0 0 0 0 0 0 -3.1925 -1.7262 0.8223 C 0 0 0 0 0 0 -4.5504 -2.0945 0.7830 C 0 0 0 0 0 0 -5.5216 -1.1649 0.3690 C 0 0 0 0 0 0 -5.1389 0.1378 -0.0015 C 0 0 0 0 0 0 -3.7756 0.5119 0.0364 C 0 0 0 0 0 0 -3.3006 2.1180 -0.4096 Cl 0 0 0 0 0 0 -6.3582 1.2586 -0.4953 Cl 0 0 0 0 0 0 6.4012 -0.6016 -1.3414 H 0 0 0 0 0 0 6.8128 -2.2598 -1.7569 H 0 0 0 0 0 0 5.3443 -1.5264 -2.3975 H 0 0 0 0 0 0 5.5632 -2.5076 1.8188 H 0 0 0 0 0 0 6.9449 -2.8499 0.7804 H 0 0 0 0 0 0 6.5315 -1.1882 1.1807 H 0 0 0 0 0 0 4.0131 -3.5140 -1.4672 H 0 0 0 0 0 0 5.4858 -4.2022 -0.7988 H 0 0 0 0 0 0 4.1020 -3.9117 0.2450 H 0 0 0 0 0 0 2.1340 -2.3637 -0.1942 H 0 0 0 0 0 0 4.0248 2.5440 0.8284 H 0 0 0 0 0 0 2.6800 2.1656 1.8850 H 0 0 0 0 0 0 1.9512 4.1191 -1.6496 H 0 0 0 0 0 0 3.5685 3.5561 -1.2553 H 0 0 0 0 0 0 0.5970 1.0973 0.4966 H 0 0 0 0 0 0 -1.3356 1.0260 0.3919 H 0 0 0 0 0 0 -2.4756 -2.4616 1.1573 H 0 0 0 0 0 0 -4.8450 -3.0928 1.0737 H 0 0 0 0 0 0 -6.5638 -1.4476 0.3390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 M END > ZINC03834011 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -49.9129 > 6.75631e-05 > 1 $$$$ ZINC03834000 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -5.4017 -3.1932 1.6118 C 0 0 0 0 0 0 -4.8754 -2.7909 0.2217 C 0 0 0 0 0 0 -6.0235 -2.2389 -0.6433 C 0 0 0 0 0 0 -4.3071 -4.0476 -0.4665 C 0 0 0 0 0 0 -3.7956 -1.7352 0.3711 C 0 0 0 0 0 0 -2.4279 -1.7936 -0.0291 C 0 0 0 0 0 0 -1.9351 -0.5798 0.3566 C 0 0 0 0 0 0 -2.9529 0.1499 0.9359 N 0 0 0 0 0 0 -4.0947 -0.5715 0.9459 N 0 0 0 0 0 0 -2.9359 1.4716 1.5483 C 0 0 0 0 0 0 -2.3812 2.5377 0.6017 C 0 0 0 0 0 0 -1.1618 2.6840 0.4964 O 0 0 0 0 0 0 -3.2603 3.2565 -0.1046 N 0 0 0 0 0 0 -2.8792 4.2890 -1.0579 C 0 0 0 0 0 0 -0.6814 -0.0823 0.2072 N 0 0 0 0 0 0 0.4348 -0.6959 -0.2017 C 0 0 0 0 0 0 0.5209 -1.8994 -0.4289 O 0 0 0 0 0 0 1.4509 0.1725 -0.3119 N 0 0 0 0 0 0 2.8104 -0.0557 -0.6736 C 0 0 0 0 0 0 3.2733 -1.2421 -1.2958 C 0 0 0 0 0 0 4.6322 -1.3869 -1.6328 C 0 0 0 0 0 0 5.5415 -0.3490 -1.3601 C 0 0 0 0 0 0 5.0939 0.8393 -0.7535 C 0 0 0 0 0 0 3.7296 0.9889 -0.4129 C 0 0 0 0 0 0 3.1734 2.4544 0.3269 Cl 0 0 0 0 0 0 6.2351 2.0989 -0.4402 Cl 0 0 0 0 0 0 -5.8405 -2.3405 2.1313 H 0 0 0 0 0 0 -6.1684 -3.9648 1.5429 H 0 0 0 0 0 0 -4.5975 -3.5770 2.2405 H 0 0 0 0 0 0 -5.6646 -1.9397 -1.6285 H 0 0 0 0 0 0 -6.8102 -2.9798 -0.7856 H 0 0 0 0 0 0 -6.4792 -1.3616 -0.1829 H 0 0 0 0 0 0 -3.4894 -4.4815 0.1104 H 0 0 0 0 0 0 -5.0693 -4.8184 -0.5818 H 0 0 0 0 0 0 -3.9227 -3.8176 -1.4610 H 0 0 0 0 0 0 -1.8984 -2.5998 -0.5156 H 0 0 0 0 0 0 -3.9420 1.7374 1.8749 H 0 0 0 0 0 0 -2.3137 1.4246 2.4422 H 0 0 0 0 0 0 -4.2427 3.0483 0.0047 H 0 0 0 0 0 0 -2.2982 5.0727 -0.5688 H 0 0 0 0 0 0 -2.2743 3.8675 -1.8624 H 0 0 0 0 0 0 -3.7651 4.7452 -1.4997 H 0 0 0 0 0 0 -0.6122 0.9125 0.3907 H 0 0 0 0 0 0 1.2553 1.1264 -0.0447 H 0 0 0 0 0 0 2.6059 -2.0576 -1.5319 H 0 0 0 0 0 0 4.9748 -2.2974 -2.1035 H 0 0 0 0 0 0 6.5843 -0.4603 -1.6190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 M END > ZINC03834000 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -38.757 > 5.35188e-05 > 1 $$$$ ZINC03834002 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 10.1580 -1.3555 -0.2026 C 0 0 0 0 0 0 8.7304 -1.8227 -0.5117 C 0 0 0 0 0 0 7.6768 -0.7517 -0.1953 C 0 0 0 0 0 0 6.2510 -1.2237 -0.5061 C 0 0 0 0 0 0 5.3378 -0.1878 -0.1904 O 0 0 0 0 0 0 4.0199 -0.3882 -0.3838 C 0 0 0 0 0 0 3.5545 -1.4354 -0.8353 O 0 0 0 0 0 0 3.1904 0.7902 0.0006 C 0 0 0 0 0 0 3.7743 1.9998 0.4471 C 0 0 0 0 0 0 2.9629 3.0974 0.7898 C 0 0 0 0 0 0 1.5629 2.9970 0.6962 C 0 0 0 0 0 0 0.9602 1.7949 0.2710 C 0 0 0 0 0 0 1.7825 0.6996 -0.0872 C 0 0 0 0 0 0 -0.4581 1.7732 0.1770 N 0 0 0 0 0 0 -1.2809 0.7126 0.2451 C 0 0 0 0 0 0 -0.9053 -0.4329 0.4731 O 0 0 0 0 0 0 -2.5610 1.0679 0.0554 N 0 0 0 0 0 0 -3.6707 0.2845 0.0629 C 0 0 0 0 0 0 -3.7846 -1.0565 0.2974 C 0 0 0 0 0 0 -5.1856 -1.2939 0.1710 C 0 0 0 0 0 0 -5.8524 -0.1773 -0.1148 N 0 0 0 0 0 0 -4.9240 0.7959 -0.1825 N 0 0 0 0 0 0 -5.3292 2.1537 -0.4821 C 0 0 0 0 0 0 -5.9461 -2.5988 0.3185 C 0 0 0 0 0 0 -6.9656 -2.4771 1.4662 C 0 0 0 0 0 0 -6.6670 -2.9299 -1.0013 C 0 0 0 0 0 0 -4.9773 -3.7516 0.6472 C 0 0 0 0 0 0 10.4217 -0.4738 -0.7877 H 0 0 0 0 0 0 10.2728 -1.1044 0.8524 H 0 0 0 0 0 0 10.8823 -2.1363 -0.4370 H 0 0 0 0 0 0 8.5161 -2.7267 0.0602 H 0 0 0 0 0 0 8.6633 -2.1023 -1.5641 H 0 0 0 0 0 0 7.8895 0.1518 -0.7683 H 0 0 0 0 0 0 7.7419 -0.4737 0.8574 H 0 0 0 0 0 0 6.0122 -2.1154 0.0759 H 0 0 0 0 0 0 6.1605 -1.4860 -1.5614 H 0 0 0 0 0 0 4.8475 2.1008 0.5264 H 0 0 0 0 0 0 3.4168 4.0184 1.1257 H 0 0 0 0 0 0 0.9585 3.8506 0.9654 H 0 0 0 0 0 0 1.3434 -0.2242 -0.4383 H 0 0 0 0 0 0 -0.8869 2.6779 0.1020 H 0 0 0 0 0 0 -2.7435 2.0354 -0.1352 H 0 0 0 0 0 0 -2.9986 -1.7625 0.5228 H 0 0 0 0 0 0 -4.8313 2.4928 -1.3902 H 0 0 0 0 0 0 -6.4084 2.2022 -0.6343 H 0 0 0 0 0 0 -5.0620 2.8073 0.3479 H 0 0 0 0 0 0 -7.6926 -1.6888 1.2672 H 0 0 0 0 0 0 -7.5193 -3.4046 1.6112 H 0 0 0 0 0 0 -6.4712 -2.2324 2.4067 H 0 0 0 0 0 0 -5.9588 -3.0094 -1.8267 H 0 0 0 0 0 0 -7.2111 -3.8721 -0.9361 H 0 0 0 0 0 0 -7.3862 -2.1534 -1.2646 H 0 0 0 0 0 0 -4.4415 -3.5676 1.5793 H 0 0 0 0 0 0 -5.5064 -4.6984 0.7568 H 0 0 0 0 0 0 -4.2334 -3.8827 -0.1397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC03834002 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -30.7397 > 6.51521e-05 > 1 $$$$ ZINC03833993 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.5783 -4.3985 1.4883 C 0 0 0 0 0 0 -4.1423 -3.7288 0.1720 C 0 0 0 0 0 0 -5.3684 -3.1673 -0.5716 C 0 0 0 0 0 0 -3.4770 -4.7950 -0.7204 C 0 0 0 0 0 0 -3.1676 -2.6046 0.4700 C 0 0 0 0 0 0 -1.8152 -2.4578 0.0423 C 0 0 0 0 0 0 -1.4339 -1.2743 0.6071 C 0 0 0 0 0 0 -2.4993 -0.7522 1.3135 N 0 0 0 0 0 0 -3.5601 -1.5843 1.2300 N 0 0 0 0 0 0 -2.5994 0.4511 2.1321 C 0 0 0 0 0 0 -2.1079 1.7024 1.3997 C 0 0 0 0 0 0 -0.9004 1.9506 1.3590 O 0 0 0 0 0 0 -3.0228 2.4667 0.7990 N 0 0 0 0 0 0 -2.7510 3.6725 0.0335 C 0 0 0 0 0 0 -3.8010 3.8005 -1.0768 C 0 0 0 0 0 0 -5.0928 3.6401 -0.5150 O 0 0 0 0 0 0 -0.2394 -0.6367 0.5229 N 0 0 0 0 0 0 0.8722 -0.9871 -0.1322 C 0 0 0 0 0 0 1.0645 -2.0876 -0.6423 O 0 0 0 0 0 0 1.7567 0.0201 -0.1517 N 0 0 0 0 0 0 3.0219 0.0839 -0.8004 C 0 0 0 0 0 0 3.8069 -1.0603 -1.0846 C 0 0 0 0 0 0 5.0596 -0.9259 -1.7121 C 0 0 0 0 0 0 5.5439 0.3503 -2.0531 C 0 0 0 0 0 0 4.7800 1.4963 -1.7629 C 0 0 0 0 0 0 3.5209 1.3658 -1.1324 C 0 0 0 0 0 0 2.5785 2.7737 -0.7661 Cl 0 0 0 0 0 0 5.4080 3.0496 -2.1872 Cl 0 0 0 0 0 0 -5.0809 -3.6884 2.1461 H 0 0 0 0 0 0 -5.2673 -5.2240 1.3098 H 0 0 0 0 0 0 -3.7192 -4.7922 2.0323 H 0 0 0 0 0 0 -5.0749 -2.6802 -1.5019 H 0 0 0 0 0 0 -6.0831 -3.9529 -0.8168 H 0 0 0 0 0 0 -5.8917 -2.4253 0.0326 H 0 0 0 0 0 0 -2.6013 -5.2289 -0.2359 H 0 0 0 0 0 0 -4.1632 -5.6117 -0.9450 H 0 0 0 0 0 0 -3.1513 -4.3714 -1.6712 H 0 0 0 0 0 0 -1.2250 -3.1190 -0.5754 H 0 0 0 0 0 0 -3.6318 0.5860 2.4576 H 0 0 0 0 0 0 -2.0005 0.3019 3.0305 H 0 0 0 0 0 0 -4.0019 2.2097 0.8355 H 0 0 0 0 0 0 -2.8000 4.5304 0.7054 H 0 0 0 0 0 0 -1.7478 3.6590 -0.3975 H 0 0 0 0 0 0 -3.7227 4.7725 -1.5664 H 0 0 0 0 0 0 -3.6426 3.0379 -1.8415 H 0 0 0 0 0 0 -5.7397 3.7480 -1.1980 H 0 0 0 0 0 0 -0.2452 0.2912 0.9319 H 0 0 0 0 0 0 1.4412 0.9009 0.2287 H 0 0 0 0 0 0 3.4678 -2.0527 -0.8240 H 0 0 0 0 0 0 5.6489 -1.8053 -1.9294 H 0 0 0 0 0 0 6.5054 0.4535 -2.5348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 M END > ZINC03833993 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -45.3239 > 6.58104e-05 > 1 $$$$ ZINC03815711 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -1.9974 -2.1065 -0.4323 C 0 0 0 0 0 0 -3.4064 -2.1133 -0.4018 C 0 0 0 0 0 0 -4.1005 -1.0347 0.1768 C 0 0 0 0 0 0 -3.3870 0.0467 0.7261 C 0 0 0 0 0 0 -1.9779 0.0494 0.6943 C 0 0 0 0 0 0 -1.2713 -1.0249 0.1112 C 0 0 0 0 0 0 0.1958 -1.0315 0.0640 C 0 0 0 0 0 0 1.1006 0.0202 0.0043 C 0 0 0 0 0 0 2.3545 -0.5672 0.0051 N 0 0 0 0 0 0 2.1742 -1.8662 0.0486 C 0 0 0 0 0 0 0.9077 -2.2468 0.0845 N 0 0 0 0 0 0 3.4584 -2.5959 0.0340 C 0 0 0 0 0 0 4.5072 -1.4569 -0.0735 C 0 0 0 0 0 0 3.7180 -0.1208 -0.0574 C 0 0 0 0 0 0 0.9212 1.4626 -0.0814 C 0 0 0 0 0 0 1.5217 2.3309 0.8462 C 0 0 0 0 0 0 1.3016 3.7130 0.7230 C 0 0 0 0 0 0 0.5369 4.2530 -0.2448 N 0 0 0 0 0 0 -0.0353 3.4204 -1.1347 C 0 0 0 0 0 0 0.1207 2.0250 -1.0904 C 0 0 0 0 0 0 -5.4522 -1.0377 0.2064 F 0 0 0 0 0 0 -1.4607 -2.9331 -0.8740 H 0 0 0 0 0 0 -3.9547 -2.9442 -0.8200 H 0 0 0 0 0 0 -3.9221 0.8710 1.1735 H 0 0 0 0 0 0 -1.4373 0.8766 1.1271 H 0 0 0 0 0 0 3.5634 -3.1703 0.9544 H 0 0 0 0 0 0 3.4907 -3.2743 -0.8185 H 0 0 0 0 0 0 5.0743 -1.5502 -1.0001 H 0 0 0 0 0 0 5.2188 -1.5024 0.7513 H 0 0 0 0 0 0 3.8696 0.4702 -0.9612 H 0 0 0 0 0 0 3.9452 0.4844 0.8202 H 0 0 0 0 0 0 2.1337 1.9447 1.6472 H 0 0 0 0 0 0 1.7474 4.4030 1.4241 H 0 0 0 0 0 0 -0.6397 3.8798 -1.9028 H 0 0 0 0 0 0 -0.3547 1.3975 -1.8294 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815711 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -24.6979 > 7.89947e-05 > 1 $$$$ ZINC03815707 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -1.7332 -2.0001 -0.4629 C 0 0 0 0 0 0 -3.1415 -1.9502 -0.4448 C 0 0 0 0 0 0 -3.7971 -0.8454 0.1304 C 0 0 0 0 0 0 -3.0446 0.2053 0.6886 C 0 0 0 0 0 0 -1.6364 0.1505 0.6688 C 0 0 0 0 0 0 -0.9685 -0.9501 0.0893 C 0 0 0 0 0 0 0.4975 -1.0157 0.0545 C 0 0 0 0 0 0 1.4442 -0.0011 0.0041 C 0 0 0 0 0 0 2.6734 -0.6383 0.0145 N 0 0 0 0 0 0 2.4408 -1.9291 0.0544 C 0 0 0 0 0 0 1.1598 -2.2587 0.0790 N 0 0 0 0 0 0 3.6948 -2.7097 0.0494 C 0 0 0 0 0 0 4.7893 -1.6136 -0.0476 C 0 0 0 0 0 0 4.0543 -0.2469 -0.0358 C 0 0 0 0 0 0 1.3233 1.4474 -0.0808 C 0 0 0 0 0 0 1.9507 2.2900 0.8528 C 0 0 0 0 0 0 1.7868 3.6799 0.7300 C 0 0 0 0 0 0 1.0518 4.2511 -0.2428 N 0 0 0 0 0 0 0.4538 3.4432 -1.1384 C 0 0 0 0 0 0 0.5537 2.0425 -1.0951 C 0 0 0 0 0 0 -5.5191 -0.7794 0.1531 Cl 0 0 0 0 0 0 -1.2262 -2.8467 -0.9018 H 0 0 0 0 0 0 -3.7166 -2.7591 -0.8706 H 0 0 0 0 0 0 -3.5469 1.0513 1.1342 H 0 0 0 0 0 0 -1.0662 0.9543 1.1082 H 0 0 0 0 0 0 3.7689 -3.2890 0.9697 H 0 0 0 0 0 0 3.7070 -3.3878 -0.8039 H 0 0 0 0 0 0 5.3598 -1.7283 -0.9696 H 0 0 0 0 0 0 5.4917 -1.6888 0.7829 H 0 0 0 0 0 0 4.2370 0.3388 -0.9373 H 0 0 0 0 0 0 4.2982 0.3474 0.8447 H 0 0 0 0 0 0 2.5405 1.8787 1.6579 H 0 0 0 0 0 0 2.2543 4.3508 1.4356 H 0 0 0 0 0 0 -0.1259 3.9273 -1.9104 H 0 0 0 0 0 0 0.0595 1.4354 -1.8387 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815707 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -23.195 > 7.60933e-05 > 1 $$$$ ZINC03815699 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -2.5013 3.1079 0.7113 C 0 0 0 0 0 0 -1.1431 2.7391 0.6375 C 0 0 0 0 0 0 -0.7629 1.4956 0.0882 C 0 0 0 0 0 0 -1.7626 0.6262 -0.3957 C 0 0 0 0 0 0 -3.1203 0.9897 -0.3229 C 0 0 0 0 0 0 -3.4918 2.2295 0.2315 C 0 0 0 0 0 0 -4.3329 -0.0849 -0.9140 Cl 0 0 0 0 0 0 0.6573 1.1262 0.0287 C 0 0 0 0 0 0 1.2658 -0.1214 0.0666 C 0 0 0 0 0 0 2.6237 0.1234 -0.0498 N 0 0 0 0 0 0 2.7774 1.4239 -0.1345 C 0 0 0 0 0 0 1.6511 2.1168 -0.0943 N 0 0 0 0 0 0 4.2020 1.7986 -0.2438 C 0 0 0 0 0 0 4.9312 0.4308 -0.1632 C 0 0 0 0 0 0 3.8289 -0.6573 -0.0678 C 0 0 0 0 0 0 0.7317 -1.4667 0.2250 C 0 0 0 0 0 0 -0.1075 -1.7800 1.3081 C 0 0 0 0 0 0 -0.6106 -3.0869 1.4213 C 0 0 0 0 0 0 -0.3359 -4.0602 0.5327 N 0 0 0 0 0 0 0.4640 -3.7577 -0.5071 C 0 0 0 0 0 0 1.0191 -2.4820 -0.7032 C 0 0 0 0 0 0 -2.7791 4.0624 1.1340 H 0 0 0 0 0 0 -0.3781 3.4090 1.0030 H 0 0 0 0 0 0 -1.4891 -0.3218 -0.8317 H 0 0 0 0 0 0 -4.5357 2.5054 0.2844 H 0 0 0 0 0 0 4.4748 2.4655 0.5740 H 0 0 0 0 0 0 4.3753 2.3050 -1.1934 H 0 0 0 0 0 0 5.5740 0.3957 0.7168 H 0 0 0 0 0 0 5.5641 0.2735 -1.0368 H 0 0 0 0 0 0 3.8969 -1.2488 0.8457 H 0 0 0 0 0 0 3.8232 -1.3184 -0.9344 H 0 0 0 0 0 0 -0.3506 -1.0344 2.0501 H 0 0 0 0 0 0 -1.2526 -3.3570 2.2467 H 0 0 0 0 0 0 0.6651 -4.5557 -1.2065 H 0 0 0 0 0 0 1.6458 -2.2855 -1.5598 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03815699 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -23.2498 > 0.000125036 > 1 $$$$ ZINC03815748 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 3.2730 0.7552 -1.9853 C 0 0 0 0 0 0 4.1863 0.6860 -0.9159 C 0 0 0 0 0 0 3.7764 0.1557 0.3233 C 0 0 0 0 0 0 2.4554 -0.3051 0.5012 C 0 0 0 0 0 0 1.5337 -0.2320 -0.5719 C 0 0 0 0 0 0 1.9527 0.2954 -1.8099 C 0 0 0 0 0 0 0.1506 -0.6897 -0.4435 C 0 0 0 0 0 0 -0.9769 0.0223 -0.0700 C 0 0 0 0 0 0 -2.0217 -0.8837 -0.1385 N 0 0 0 0 0 0 -1.5158 -2.0285 -0.5382 C 0 0 0 0 0 0 -0.2114 -2.0108 -0.7635 N 0 0 0 0 0 0 -2.5523 -3.0761 -0.6373 C 0 0 0 0 0 0 -3.8345 -2.3477 -0.1529 C 0 0 0 0 0 0 -3.4340 -0.8736 0.1206 C 0 0 0 0 0 0 -1.1560 1.4101 0.3325 C 0 0 0 0 0 0 -2.0998 2.2367 -0.3016 C 0 0 0 0 0 0 -2.2209 3.5732 0.1142 C 0 0 0 0 0 0 -1.4738 4.1093 1.0975 N 0 0 0 0 0 0 -0.5720 3.3161 1.7058 C 0 0 0 0 0 0 -0.3723 1.9704 1.3558 C 0 0 0 0 0 0 2.0024 -0.9437 2.0444 Cl 0 0 0 0 0 0 3.5821 1.1572 -2.9397 H 0 0 0 0 0 0 5.2010 1.0362 -1.0457 H 0 0 0 0 0 0 4.4756 0.0985 1.1444 H 0 0 0 0 0 0 1.2455 0.3392 -2.6246 H 0 0 0 0 0 0 -2.2878 -3.9221 -0.0028 H 0 0 0 0 0 0 -2.6329 -3.4133 -1.6706 H 0 0 0 0 0 0 -4.6277 -2.4107 -0.8981 H 0 0 0 0 0 0 -4.2070 -2.8107 0.7612 H 0 0 0 0 0 0 -3.9254 -0.1786 -0.5600 H 0 0 0 0 0 0 -3.6163 -0.5700 1.1519 H 0 0 0 0 0 0 -2.7140 1.8580 -1.1041 H 0 0 0 0 0 0 -2.9348 4.2309 -0.3592 H 0 0 0 0 0 0 0.0100 3.7682 2.4953 H 0 0 0 0 0 0 0.3546 1.3742 1.8850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815748 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 1.36739 > 7.79981e-05 > 1 $$$$ ZINC03834007 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.0748 -2.3045 -0.0416 C 0 0 0 0 0 0 2.7168 -1.9487 -0.1436 C 0 0 0 0 0 0 2.3378 -0.5872 -0.2521 C 0 0 0 0 0 0 3.3447 0.4074 -0.2775 C 0 0 0 0 0 0 4.7079 0.0456 -0.1752 C 0 0 0 0 0 0 5.0687 -1.3091 -0.0547 C 0 0 0 0 0 0 5.9521 1.2447 -0.1992 Cl 0 0 0 0 0 0 2.8942 2.0741 -0.4374 Cl 0 0 0 0 0 0 0.9883 -0.1419 -0.3708 N 0 0 0 0 0 0 -0.1552 -0.7988 -0.1163 C 0 0 0 0 0 0 -0.2046 -1.9625 0.2640 O 0 0 0 0 0 0 -1.2270 -0.0197 -0.3218 N 0 0 0 0 0 0 -2.5259 -0.3652 -0.1653 C 0 0 0 0 0 0 -3.5634 0.4937 -0.3897 C 0 0 0 0 0 0 -4.7025 -0.3101 -0.0994 C 0 0 0 0 0 0 -4.3612 -1.5363 0.2614 N 0 0 0 0 0 0 -2.9627 -1.5875 0.2242 O 0 0 0 0 0 0 -6.1598 0.0575 -0.1527 C 0 0 0 0 0 0 -6.5847 1.4818 -0.5502 C 0 0 0 0 0 0 -7.7162 1.3906 0.4774 C 0 0 0 0 0 0 -6.9127 0.2845 1.1668 C 0 0 0 0 0 0 4.3518 -3.3456 0.0453 H 0 0 0 0 0 0 1.9864 -2.7446 -0.1406 H 0 0 0 0 0 0 6.1108 -1.5832 0.0235 H 0 0 0 0 0 0 0.9118 0.8323 -0.6138 H 0 0 0 0 0 0 -1.0703 0.9216 -0.6289 H 0 0 0 0 0 0 -3.5331 1.5236 -0.7062 H 0 0 0 0 0 0 -6.7026 -0.6682 -0.7620 H 0 0 0 0 0 0 -5.8467 2.2404 -0.2855 H 0 0 0 0 0 0 -6.9122 1.5848 -1.5851 H 0 0 0 0 0 0 -8.6525 1.0291 0.0483 H 0 0 0 0 0 0 -7.8655 2.2892 1.0774 H 0 0 0 0 0 0 -7.4979 -0.5716 1.5042 H 0 0 0 0 0 0 -6.2635 0.6607 1.9595 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03834007 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -8.47223 > 0.000138316 > 1 $$$$ ZINC03815718 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.4486 -1.9454 0.3726 C 0 0 0 0 0 0 3.8249 -1.7182 0.1721 C 0 0 0 0 0 0 4.2539 -0.5556 -0.4935 C 0 0 0 0 0 0 3.3081 0.3759 -0.9592 C 0 0 0 0 0 0 1.9325 0.1446 -0.7573 C 0 0 0 0 0 0 1.4886 -1.0168 -0.0869 C 0 0 0 0 0 0 0.0580 -1.2714 0.1419 C 0 0 0 0 0 0 -1.0164 -0.4051 0.2300 C 0 0 0 0 0 0 -2.1593 -1.1693 0.4561 N 0 0 0 0 0 0 -1.7225 -2.4328 0.5294 C 0 0 0 0 0 0 -0.4174 -2.5717 0.3400 N 0 0 0 0 0 0 -3.5153 -0.6899 0.6774 C 0 0 0 0 0 0 -4.6207 -1.5410 0.0881 C 0 0 0 0 0 0 -4.2278 -0.2418 -0.5782 C 0 0 0 0 0 0 -1.0723 1.0469 0.1630 C 0 0 0 0 0 0 -1.4794 1.7073 -1.0082 C 0 0 0 0 0 0 -1.4940 3.1120 -1.0229 C 0 0 0 0 0 0 -1.1217 3.8620 0.0316 N 0 0 0 0 0 0 -0.7255 3.2265 1.1509 C 0 0 0 0 0 0 -0.6780 1.8269 1.2619 C 0 0 0 0 0 0 5.5737 -0.3341 -0.6869 F 0 0 0 0 0 0 2.1195 -2.8379 0.8839 H 0 0 0 0 0 0 4.5510 -2.4340 0.5275 H 0 0 0 0 0 0 3.6398 1.2659 -1.4731 H 0 0 0 0 0 0 1.2196 0.8620 -1.1299 H 0 0 0 0 0 0 -2.3719 -3.2717 0.7340 H 0 0 0 0 0 0 -3.6454 -0.1563 1.6170 H 0 0 0 0 0 0 -4.3617 -2.4596 -0.4349 H 0 0 0 0 0 0 -5.5713 -1.5629 0.6173 H 0 0 0 0 0 0 -4.9127 0.5991 -0.4898 H 0 0 0 0 0 0 -3.6954 -0.3103 -1.5249 H 0 0 0 0 0 0 -1.7769 1.1466 -1.8814 H 0 0 0 0 0 0 -1.8050 3.6474 -1.9078 H 0 0 0 0 0 0 -0.4322 3.8523 1.9808 H 0 0 0 0 0 0 -0.3502 1.3589 2.1784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03815718 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -20.7556 > 9.79356e-05 > 1 $$$$ ZINC03815694 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.4727 2.2249 -0.8084 C 0 0 0 0 0 0 2.7518 2.8153 -0.8044 C 0 0 0 0 0 0 3.7570 2.3152 0.0428 C 0 0 0 0 0 0 3.4816 1.2244 0.8868 C 0 0 0 0 0 0 2.2026 0.6343 0.8829 C 0 0 0 0 0 0 1.1875 1.1252 0.0320 C 0 0 0 0 0 0 -0.1399 0.5181 0.0347 C 0 0 0 0 0 0 -0.6000 -0.7903 0.0229 C 0 0 0 0 0 0 -2.0022 -0.7652 0.0867 N 0 0 0 0 0 0 -2.3335 0.5191 0.1186 C 0 0 0 0 0 0 -1.2677 1.3138 0.0860 N 0 0 0 0 0 0 -3.7170 1.0793 0.1881 C 0 0 0 0 0 0 -4.8147 0.4501 1.0022 C 0 0 0 0 0 0 -4.8896 0.4554 -0.5185 C 0 0 0 0 0 0 -3.7760 2.4926 0.1962 O 0 0 0 0 0 0 0.1097 -2.0759 -0.0519 C 0 0 0 0 0 0 1.3731 -2.1919 -0.6626 C 0 0 0 0 0 0 1.9968 -3.4486 -0.7016 C 0 0 0 0 0 0 1.4444 -4.5609 -0.1829 N 0 0 0 0 0 0 0.2327 -4.4546 0.3935 C 0 0 0 0 0 0 -0.4693 -3.2433 0.4840 C 0 0 0 0 0 0 4.9859 2.8828 0.0460 F 0 0 0 0 0 0 0.7149 2.6172 -1.4714 H 0 0 0 0 0 0 2.9679 3.6523 -1.4517 H 0 0 0 0 0 0 4.2547 0.8440 1.5378 H 0 0 0 0 0 0 2.0057 -0.2006 1.5407 H 0 0 0 0 0 0 -1.3174 2.3212 0.1249 H 0 0 0 0 0 0 -4.5928 -0.4997 1.4861 H 0 0 0 0 0 0 -5.4937 1.1008 1.5492 H 0 0 0 0 0 0 -5.6187 1.1098 -0.9915 H 0 0 0 0 0 0 -4.7166 -0.4908 -1.0287 H 0 0 0 0 0 0 -4.6837 2.7499 0.2438 H 0 0 0 0 0 0 1.8605 -1.3339 -1.1019 H 0 0 0 0 0 0 2.9663 -3.5644 -1.1633 H 0 0 0 0 0 0 -0.1891 -5.3636 0.7965 H 0 0 0 0 0 0 -1.4411 -3.2081 0.9541 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03815694 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -36.0613 > 5.81748e-05 > 1 $$$$ ZINC03832170 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 5.9547 -0.1251 0.0090 C 0 0 0 0 0 0 5.2406 1.0089 -0.4202 C 0 0 0 0 0 0 3.8319 0.9931 -0.4322 C 0 0 0 0 0 0 3.1194 -0.1554 -0.0157 C 0 0 0 0 0 0 3.8487 -1.2876 0.4088 C 0 0 0 0 0 0 5.2571 -1.2747 0.4233 C 0 0 0 0 0 0 1.6593 -0.1895 -0.0185 C 0 0 0 0 0 0 0.7613 -1.2219 -0.0548 C 0 0 0 0 0 0 -0.5497 -0.6607 -0.0224 C 0 0 0 0 0 0 -0.4389 0.7065 0.0257 C 0 0 0 0 0 0 0.9157 0.9732 0.0373 N 0 0 0 0 0 0 -1.3943 1.8082 0.0349 C 0 0 0 0 0 0 -2.6631 1.8281 -0.6052 C 0 0 0 0 0 0 -3.1862 3.0618 -0.3337 C 0 0 0 0 0 0 -2.3243 3.8018 0.4232 O 0 0 0 0 0 0 -1.2283 3.0221 0.6393 C 0 0 0 0 0 0 -1.7959 -1.4475 -0.0325 C 0 0 0 0 0 0 -2.8860 -1.1299 0.8001 C 0 0 0 0 0 0 -4.0424 -1.9252 0.7536 C 0 0 0 0 0 0 -4.1678 -2.9941 -0.0543 N 0 0 0 0 0 0 -3.1251 -3.3088 -0.8445 C 0 0 0 0 0 0 -1.9278 -2.5742 -0.8661 C 0 0 0 0 0 0 7.0353 -0.1144 0.0182 H 0 0 0 0 0 0 5.7740 1.8907 -0.7445 H 0 0 0 0 0 0 3.3065 1.8697 -0.7791 H 0 0 0 0 0 0 3.3265 -2.1755 0.7339 H 0 0 0 0 0 0 5.8013 -2.1478 0.7530 H 0 0 0 0 0 0 1.0129 -2.2713 -0.0954 H 0 0 0 0 0 0 1.3137 1.8990 0.0682 H 0 0 0 0 0 0 -3.1304 1.0457 -1.1860 H 0 0 0 0 0 0 -4.1129 3.5550 -0.5904 H 0 0 0 0 0 0 -0.4484 3.4724 1.2356 H 0 0 0 0 0 0 -2.8375 -0.2853 1.4714 H 0 0 0 0 0 0 -4.8899 -1.6965 1.3828 H 0 0 0 0 0 0 -3.2486 -4.1727 -1.4807 H 0 0 0 0 0 0 -1.1241 -2.8702 -1.5235 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03832170 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -29.5455 > 0.000101215 > 1 $$$$ ZINC03815719 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.8060 -2.1737 0.9202 C 0 0 0 0 0 0 3.0474 -2.8390 0.9536 C 0 0 0 0 0 0 4.0832 -2.4437 0.0879 C 0 0 0 0 0 0 3.8762 -1.3826 -0.8117 C 0 0 0 0 0 0 2.6349 -0.7177 -0.8452 C 0 0 0 0 0 0 1.5897 -1.1035 0.0231 C 0 0 0 0 0 0 0.3014 -0.4193 -0.0190 C 0 0 0 0 0 0 -0.0805 0.9126 -0.0638 C 0 0 0 0 0 0 -1.4811 0.9642 -0.1351 N 0 0 0 0 0 0 -1.8909 -0.2980 -0.1359 C 0 0 0 0 0 0 -0.8707 -1.1492 -0.0431 N 0 0 0 0 0 0 -3.3138 -0.7783 -0.1306 C 0 0 0 0 0 0 -4.2284 -0.0299 -1.1085 C 0 0 0 0 0 0 -5.6541 -0.2577 -0.5874 C 0 0 0 0 0 0 -5.5167 -0.5801 0.9101 C 0 0 0 0 0 0 -4.0115 -0.5842 1.2182 C 0 0 0 0 0 0 -3.3836 -2.1551 -0.4600 O 0 0 0 0 0 0 0.7016 2.1574 -0.0342 C 0 0 0 0 0 0 1.9712 2.2224 0.5713 C 0 0 0 0 0 0 2.6657 3.4421 0.5654 C 0 0 0 0 0 0 2.1765 4.5649 0.0075 N 0 0 0 0 0 0 0.9591 4.5081 -0.5636 C 0 0 0 0 0 0 0.1889 3.3363 -0.6109 C 0 0 0 0 0 0 5.2756 -3.0834 0.1204 F 0 0 0 0 0 0 1.0250 -2.4855 1.5989 H 0 0 0 0 0 0 3.2114 -3.6529 1.6441 H 0 0 0 0 0 0 4.6729 -1.0824 -1.4760 H 0 0 0 0 0 0 2.4910 0.0938 -1.5449 H 0 0 0 0 0 0 -0.9702 -2.1526 -0.0045 H 0 0 0 0 0 0 -4.0180 1.0397 -1.0511 H 0 0 0 0 0 0 -4.0930 -0.3209 -2.1504 H 0 0 0 0 0 0 -6.1085 -1.1050 -1.1027 H 0 0 0 0 0 0 -6.2902 0.6104 -0.7643 H 0 0 0 0 0 0 -5.9415 -1.5639 1.1148 H 0 0 0 0 0 0 -6.0472 0.1399 1.5342 H 0 0 0 0 0 0 -3.7237 -1.3280 1.9619 H 0 0 0 0 0 0 -3.7407 0.3932 1.6220 H 0 0 0 0 0 0 -3.2933 -2.2276 -1.3979 H 0 0 0 0 0 0 2.4102 1.3546 1.0413 H 0 0 0 0 0 0 3.6414 3.5186 1.0223 H 0 0 0 0 0 0 0.5888 5.4249 -0.9980 H 0 0 0 0 0 0 -0.7849 3.3410 -1.0783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03815719 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > -23.4984 > 6.7426e-05 > 1 $$$$ ZINC03815723 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 2.6875 1.9043 -0.3286 C 0 0 0 0 0 0 4.0701 1.7212 -0.1258 C 0 0 0 0 0 0 4.5374 0.5566 0.5104 C 0 0 0 0 0 0 3.6236 -0.4211 0.9451 C 0 0 0 0 0 0 2.2416 -0.2340 0.7411 C 0 0 0 0 0 0 1.7610 0.9285 0.0990 C 0 0 0 0 0 0 0.3243 1.1356 -0.1299 C 0 0 0 0 0 0 -0.7063 0.2288 -0.2964 C 0 0 0 0 0 0 -1.8810 0.9591 -0.4763 N 0 0 0 0 0 0 -1.5085 2.2423 -0.4100 C 0 0 0 0 0 0 -0.2106 2.4249 -0.2112 N 0 0 0 0 0 0 -3.2283 0.4697 -0.7136 C 0 0 0 0 0 0 -4.0819 0.5307 0.5387 C 0 0 0 0 0 0 -4.7886 1.8068 0.9353 C 0 0 0 0 0 0 -5.5872 0.6226 0.4450 C 0 0 0 0 0 0 -0.6849 -1.2264 -0.3325 C 0 0 0 0 0 0 -1.2968 -1.9907 0.6751 C 0 0 0 0 0 0 -1.2264 -3.3917 0.6000 C 0 0 0 0 0 0 -0.5901 -4.0436 -0.3915 N 0 0 0 0 0 0 -0.0016 -3.3094 -1.3548 C 0 0 0 0 0 0 -0.0156 -1.9047 -1.3645 C 0 0 0 0 0 0 5.8632 0.3775 0.7054 F 0 0 0 0 0 0 2.3265 2.7979 -0.8159 H 0 0 0 0 0 0 4.7717 2.4724 -0.4564 H 0 0 0 0 0 0 3.9846 -1.3121 1.4369 H 0 0 0 0 0 0 1.5496 -0.9846 1.0888 H 0 0 0 0 0 0 -2.2030 3.0630 -0.5182 H 0 0 0 0 0 0 -3.1904 -0.5564 -1.0793 H 0 0 0 0 0 0 -3.6812 1.0704 -1.5034 H 0 0 0 0 0 0 -3.6954 -0.0692 1.3602 H 0 0 0 0 0 0 -4.8360 2.0439 1.9965 H 0 0 0 0 0 0 -4.7045 2.6648 0.2710 H 0 0 0 0 0 0 -6.0331 0.6931 -0.5454 H 0 0 0 0 0 0 -6.1708 0.0703 1.1791 H 0 0 0 0 0 0 -1.8074 -1.5116 1.4966 H 0 0 0 0 0 0 -1.6870 -4.0049 1.3604 H 0 0 0 0 0 0 0.5004 -3.8578 -2.1382 H 0 0 0 0 0 0 0.4706 -1.3564 -2.1578 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03815723 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -23.9214 > 7.12724e-05 > 1 $$$$ ZINC03815695 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.1839 2.2861 0.4115 C 0 0 0 0 0 0 -3.5922 2.3401 0.4052 C 0 0 0 0 0 0 -4.3276 1.3774 -0.3108 C 0 0 0 0 0 0 -3.6562 0.3662 -1.0231 C 0 0 0 0 0 0 -2.2477 0.3177 -1.0166 C 0 0 0 0 0 0 -1.5011 1.2715 -0.2918 C 0 0 0 0 0 0 -0.0351 1.2412 -0.2726 C 0 0 0 0 0 0 0.8359 0.1694 -0.1954 C 0 0 0 0 0 0 2.1331 0.6933 -0.1889 N 0 0 0 0 0 0 1.9703 2.0191 -0.3050 C 0 0 0 0 0 0 0.7089 2.4219 -0.3436 N 0 0 0 0 0 0 3.4005 -0.0222 -0.1081 C 0 0 0 0 0 0 4.4775 0.7432 0.6410 C 0 0 0 0 0 0 5.4160 1.6841 -0.0814 C 0 0 0 0 0 0 5.9342 0.3782 0.4696 C 0 0 0 0 0 0 0.5466 -1.2628 -0.1216 C 0 0 0 0 0 0 1.2081 -2.2188 -0.9047 C 0 0 0 0 0 0 0.7890 -3.5458 -0.7490 C 0 0 0 0 0 0 -0.1985 -3.8828 0.0969 N 0 0 0 0 0 0 -0.7536 -2.8919 0.7618 C 0 0 0 0 0 0 -0.4539 -1.6116 0.7067 N 0 0 0 0 0 0 -1.7655 -3.2283 1.5971 N 0 0 0 0 0 0 -5.6790 1.4261 -0.3174 F 0 0 0 0 0 0 -1.6124 3.0226 0.9564 H 0 0 0 0 0 0 -4.1084 3.1178 0.9477 H 0 0 0 0 0 0 -4.2224 -0.3714 -1.5717 H 0 0 0 0 0 0 -1.7361 -0.4578 -1.5645 H 0 0 0 0 0 0 2.7948 2.7159 -0.3480 H 0 0 0 0 0 0 3.2454 -0.9683 0.4100 H 0 0 0 0 0 0 3.7368 -0.2485 -1.1204 H 0 0 0 0 0 0 4.1840 1.0358 1.6483 H 0 0 0 0 0 0 5.3187 1.7706 -1.1621 H 0 0 0 0 0 0 5.7042 2.5986 0.4339 H 0 0 0 0 0 0 6.5703 0.4214 1.3518 H 0 0 0 0 0 0 6.1837 -0.4040 -0.2451 H 0 0 0 0 0 0 1.9844 -1.9492 -1.6034 H 0 0 0 0 0 0 1.2449 -4.3449 -1.3146 H 0 0 0 0 0 0 -1.8224 -4.2019 1.8422 H 0 0 0 0 0 0 -1.9948 -2.5464 2.2996 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03815695 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -127.833 > 7.28562e-05 > 1 $$$$ ZINC03832128 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -6.0735 0.1396 0.0485 C 0 0 0 0 0 0 -5.2812 1.2175 0.4849 C 0 0 0 0 0 0 -3.8766 1.1081 0.4812 C 0 0 0 0 0 0 -3.2462 -0.0793 0.0417 C 0 0 0 0 0 0 -4.0536 -1.1544 -0.3901 C 0 0 0 0 0 0 -5.4581 -1.0478 -0.3888 C 0 0 0 0 0 0 -1.7915 -0.2106 0.0279 C 0 0 0 0 0 0 -0.9650 -1.3013 0.0293 C 0 0 0 0 0 0 0.3808 -0.8305 -0.0026 C 0 0 0 0 0 0 0.3628 0.5428 -0.0190 C 0 0 0 0 0 0 -0.9727 0.9011 -0.0072 N 0 0 0 0 0 0 1.4009 1.5703 -0.0134 C 0 0 0 0 0 0 2.5058 1.4782 0.8569 C 0 0 0 0 0 0 3.4858 2.4852 0.8330 C 0 0 0 0 0 0 3.3266 3.5549 -0.0625 C 0 0 0 0 0 0 2.2782 3.6596 -0.8999 N 0 0 0 0 0 0 1.3470 2.6864 -0.8742 C 0 0 0 0 0 0 1.5711 -1.7025 -0.0196 C 0 0 0 0 0 0 2.7103 -1.3968 -0.7892 C 0 0 0 0 0 0 3.8102 -2.2699 -0.7686 C 0 0 0 0 0 0 3.8371 -3.4014 -0.0410 N 0 0 0 0 0 0 2.7483 -3.7037 0.6894 C 0 0 0 0 0 0 1.6011 -2.8939 0.7301 C 0 0 0 0 0 0 -7.1510 0.2223 0.0510 H 0 0 0 0 0 0 -5.7515 2.1283 0.8262 H 0 0 0 0 0 0 -3.2913 1.9436 0.8334 H 0 0 0 0 0 0 -3.5954 -2.0703 -0.7332 H 0 0 0 0 0 0 -6.0625 -1.8780 -0.7245 H 0 0 0 0 0 0 -1.2878 -2.3315 0.0472 H 0 0 0 0 0 0 -1.3211 1.8484 -0.0130 H 0 0 0 0 0 0 2.6011 0.6438 1.5367 H 0 0 0 0 0 0 4.3432 2.4394 1.4878 H 0 0 0 0 0 0 4.0593 4.3471 -0.1070 H 0 0 0 0 0 0 0.5254 2.8048 -1.5656 H 0 0 0 0 0 0 2.7418 -0.5060 -1.3988 H 0 0 0 0 0 0 4.6925 -2.0529 -1.3524 H 0 0 0 0 0 0 2.7931 -4.6186 1.2616 H 0 0 0 0 0 0 0.7582 -3.1843 1.3390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03832128 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -46.2565 > 9.54053e-05 > 1 $$$$ ZINC03815736 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.1989 -0.8130 -0.0915 C 0 0 0 0 0 0 5.7093 0.5003 0.0377 C 0 0 0 0 0 0 4.3206 0.7352 0.0634 C 0 0 0 0 0 0 3.4084 -0.3390 -0.0398 C 0 0 0 0 0 0 3.9096 -1.6554 -0.1691 C 0 0 0 0 0 0 5.2988 -1.8903 -0.1951 C 0 0 0 0 0 0 1.9678 -0.0824 -0.0081 C 0 0 0 0 0 0 1.4186 1.1296 0.0208 N 0 0 0 0 0 0 0.0296 0.9503 0.0450 C 0 0 0 0 0 0 -0.2211 -0.4095 0.0188 C 0 0 0 0 0 0 1.0166 -1.0216 -0.0053 N 0 0 0 0 0 0 -1.4363 -1.2162 -0.0135 C 0 0 0 0 0 0 -2.4727 -0.9128 -0.9237 C 0 0 0 0 0 0 -3.6433 -1.6953 -0.9624 C 0 0 0 0 0 0 -3.7872 -2.7916 -0.0932 C 0 0 0 0 0 0 -2.7592 -3.1043 0.8146 C 0 0 0 0 0 0 -1.5882 -2.3218 0.8532 C 0 0 0 0 0 0 -4.9115 -3.5442 -0.1298 F 0 0 0 0 0 0 -0.8665 2.1143 0.0996 C 0 0 0 0 0 0 -0.4420 3.3656 -0.3893 C 0 0 0 0 0 0 -1.3207 4.4572 -0.3211 C 0 0 0 0 0 0 -2.5627 4.3700 0.1903 N 0 0 0 0 0 0 -2.9686 3.1776 0.6640 C 0 0 0 0 0 0 -2.1631 2.0282 0.6422 C 0 0 0 0 0 0 7.2644 -0.9929 -0.1117 H 0 0 0 0 0 0 6.3976 1.3295 0.1173 H 0 0 0 0 0 0 3.9539 1.7472 0.1637 H 0 0 0 0 0 0 3.2400 -2.4973 -0.2531 H 0 0 0 0 0 0 5.6759 -2.8980 -0.2956 H 0 0 0 0 0 0 1.1702 -2.0154 -0.0437 H 0 0 0 0 0 0 -2.3764 -0.0749 -1.6003 H 0 0 0 0 0 0 -4.4340 -1.4582 -1.6588 H 0 0 0 0 0 0 -2.8759 -3.9451 1.4821 H 0 0 0 0 0 0 -0.8139 -2.5706 1.5647 H 0 0 0 0 0 0 0.5469 3.4858 -0.8072 H 0 0 0 0 0 0 -1.0193 5.4269 -0.6890 H 0 0 0 0 0 0 -3.9669 3.1385 1.0742 H 0 0 0 0 0 0 -2.5400 1.0992 1.0439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03815736 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -24.3964 > 0.000127305 > 1 $$$$ ZINC03832064 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -3.7533 3.5818 -0.0544 C 0 0 0 0 0 0 -2.6659 3.6838 0.8337 C 0 0 0 0 0 0 -1.6786 2.6792 0.8572 C 0 0 0 0 0 0 -1.7690 1.5627 -0.0030 C 0 0 0 0 0 0 -2.8620 1.4719 -0.8913 C 0 0 0 0 0 0 -3.8511 2.4742 -0.9174 C 0 0 0 0 0 0 -0.7430 0.5262 0.0160 C 0 0 0 0 0 0 -0.7619 -0.8463 0.0126 C 0 0 0 0 0 0 0.5852 -1.3167 -0.0075 C 0 0 0 0 0 0 1.4109 -0.2247 -0.0131 C 0 0 0 0 0 0 0.5895 0.8855 0.0065 N 0 0 0 0 0 0 2.8651 -0.0911 -0.0218 C 0 0 0 0 0 0 3.6727 -1.1569 0.4306 C 0 0 0 0 0 0 5.0767 -1.0479 0.4349 C 0 0 0 0 0 0 5.6924 0.1334 -0.0189 C 0 0 0 0 0 0 4.8995 1.2027 -0.4754 C 0 0 0 0 0 0 3.4955 1.0900 -0.4764 C 0 0 0 0 0 0 7.0270 0.2392 -0.0172 N 0 0 0 0 0 0 -1.9547 -1.7142 0.0336 C 0 0 0 0 0 0 -3.1090 -1.3841 0.7698 C 0 0 0 0 0 0 -4.2097 -2.2559 0.7542 C 0 0 0 0 0 0 -4.2224 -3.4125 0.0666 N 0 0 0 0 0 0 -3.1193 -3.7382 -0.6315 C 0 0 0 0 0 0 -1.9708 -2.9305 -0.6761 C 0 0 0 0 0 0 -4.5124 4.3507 -0.0726 H 0 0 0 0 0 0 -2.5911 4.5309 1.5001 H 0 0 0 0 0 0 -0.8554 2.7623 1.5517 H 0 0 0 0 0 0 -2.9442 0.6250 -1.5578 H 0 0 0 0 0 0 -4.6843 2.3913 -1.6002 H 0 0 0 0 0 0 0.9090 -2.3468 -0.0132 H 0 0 0 0 0 0 0.9166 1.8396 0.0040 H 0 0 0 0 0 0 3.2157 -2.0681 0.7865 H 0 0 0 0 0 0 5.6699 -1.8774 0.7905 H 0 0 0 0 0 0 5.3574 2.1145 -0.8296 H 0 0 0 0 0 0 2.9108 1.9189 -0.8438 H 0 0 0 0 0 0 7.6150 -0.5462 0.2211 H 0 0 0 0 0 0 7.4923 1.0373 -0.4242 H 0 0 0 0 0 0 -3.1552 -0.4712 1.3449 H 0 0 0 0 0 0 -5.1042 -2.0180 1.3108 H 0 0 0 0 0 0 -3.1530 -4.6718 -1.1734 H 0 0 0 0 0 0 -1.1168 -3.2413 -1.2586 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03832064 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -34.5009 > 0.000109969 > 1 $$$$ ZINC03815693 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.5651 -0.9430 1.0619 C 0 0 0 0 0 0 -3.6681 -1.8141 1.1552 C 0 0 0 0 0 0 -3.6665 -3.0313 0.4510 C 0 0 0 0 0 0 -2.5609 -3.3759 -0.3472 C 0 0 0 0 0 0 -1.4572 -2.5052 -0.4408 C 0 0 0 0 0 0 -1.4506 -1.2785 0.2611 C 0 0 0 0 0 0 -0.3074 -0.3791 0.1747 C 0 0 0 0 0 0 -0.1708 0.9850 -0.0238 C 0 0 0 0 0 0 1.1980 1.2952 0.0447 N 0 0 0 0 0 0 1.8266 0.1485 0.2533 C 0 0 0 0 0 0 0.9716 -0.8746 0.3491 N 0 0 0 0 0 0 3.3127 0.0496 0.4405 C 0 0 1 0 0 0 3.8282 -1.4000 0.5781 C 0 0 0 0 0 0 5.3602 -1.4273 0.7222 C 0 0 0 0 0 0 6.0461 -0.6777 -0.4344 C 0 0 0 0 0 0 4.0530 0.7621 -0.7164 C 0 0 0 0 0 0 -1.1591 2.0424 -0.2825 C 0 0 0 0 0 0 -2.3942 1.7661 -0.8984 C 0 0 0 0 0 0 -3.2935 2.8211 -1.1219 C 0 0 0 0 0 0 -3.0278 4.0946 -0.7791 N 0 0 0 0 0 0 -1.8475 4.3633 -0.1933 C 0 0 0 0 0 0 -0.8835 3.3779 0.0724 C 0 0 0 0 0 0 -4.7246 -3.8695 0.5407 F 0 0 0 0 0 0 5.5251 0.7049 -0.5452 N 0 3 0 0 0 0 -2.5851 -0.0125 1.6122 H 0 0 0 0 0 0 -4.5195 -1.5531 1.7668 H 0 0 0 0 0 0 -2.5694 -4.3103 -0.8889 H 0 0 0 0 0 0 -0.6251 -2.7850 -1.0699 H 0 0 0 0 0 0 1.1786 -1.8390 0.5624 H 0 0 0 0 0 0 3.5339 0.5773 1.3704 H 0 0 0 0 0 0 3.3733 -1.8838 1.4447 H 0 0 0 0 0 0 3.5351 -1.9868 -0.2948 H 0 0 0 0 0 0 5.7099 -2.4614 0.7529 H 0 0 0 0 0 0 5.6487 -0.9867 1.6786 H 0 0 0 0 0 0 5.8804 -1.2056 -1.3758 H 0 0 0 0 0 0 7.1262 -0.6495 -0.2781 H 0 0 0 0 0 0 3.7776 0.3119 -1.6722 H 0 0 0 0 0 0 3.7485 1.8093 -0.7696 H 0 0 0 0 0 0 -2.6603 0.7637 -1.2008 H 0 0 0 0 0 0 -4.2488 2.6380 -1.5913 H 0 0 0 0 0 0 -1.6650 5.3947 0.0700 H 0 0 0 0 0 0 0.0491 3.6456 0.5453 H 0 0 0 0 0 0 5.9620 1.1624 -1.3349 H 0 0 0 0 0 0 5.7727 1.2183 0.2900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 24 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 24 1 M END > ZINC03815693 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 12_S_10_16_13_30 > 8.30483 > 7.93769e-05 > 1 $$$$ ZINC03815735 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.0895 0.5656 -0.0216 C 0 0 0 0 0 0 5.5577 -0.7307 0.1127 C 0 0 0 0 0 0 4.1622 -0.9232 0.1123 C 0 0 0 0 0 0 3.2852 0.1766 -0.0224 C 0 0 0 0 0 0 3.8289 1.4755 -0.1565 C 0 0 0 0 0 0 5.2248 1.6682 -0.1561 C 0 0 0 0 0 0 1.8370 -0.0361 -0.0201 C 0 0 0 0 0 0 1.2501 -1.2275 0.0683 N 0 0 0 0 0 0 -0.1328 -1.0056 0.0406 C 0 0 0 0 0 0 -0.3408 0.3558 -0.0847 C 0 0 0 0 0 0 0.9156 0.9282 -0.1084 N 0 0 0 0 0 0 -1.5273 1.1951 -0.2099 C 0 0 0 0 0 0 -2.5768 0.8323 -1.0820 C 0 0 0 0 0 0 -3.7154 1.6508 -1.2097 C 0 0 0 0 0 0 -3.8138 2.8448 -0.4710 C 0 0 0 0 0 0 -2.7693 3.2177 0.3964 C 0 0 0 0 0 0 -1.6337 2.3969 0.5246 C 0 0 0 0 0 0 -2.8451 4.3715 1.1172 O 0 0 0 0 0 0 -1.0653 -2.1363 0.1488 C 0 0 0 0 0 0 -2.3607 -1.9810 0.6781 C 0 0 0 0 0 0 -3.2025 -3.1014 0.7545 C 0 0 0 0 0 0 -2.8330 -4.3292 0.3456 N 0 0 0 0 0 0 -1.5915 -4.4822 -0.1518 C 0 0 0 0 0 0 -0.6780 -3.4241 -0.2711 C 0 0 0 0 0 0 7.1601 0.7132 -0.0211 H 0 0 0 0 0 0 6.2186 -1.5792 0.2167 H 0 0 0 0 0 0 3.7629 -1.9223 0.2169 H 0 0 0 0 0 0 3.1868 2.3364 -0.2615 H 0 0 0 0 0 0 5.6340 2.6631 -0.2591 H 0 0 0 0 0 0 1.0983 1.9136 -0.2023 H 0 0 0 0 0 0 -2.5137 -0.0790 -1.6609 H 0 0 0 0 0 0 -4.5136 1.3626 -1.8782 H 0 0 0 0 0 0 -4.6916 3.4640 -0.5798 H 0 0 0 0 0 0 -0.8482 2.6948 1.2040 H 0 0 0 0 0 0 -3.6545 4.8408 0.9892 H 0 0 0 0 0 0 -2.7080 -1.0197 1.0279 H 0 0 0 0 0 0 -4.2010 -3.0092 1.1557 H 0 0 0 0 0 0 -1.3193 -5.4789 -0.4665 H 0 0 0 0 0 0 0.3092 -3.5962 -0.6747 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03815735 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -30.9973 > 5.9221e-05 > 1 $$$$ ZINC03815689 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.3752 2.3474 0.8553 C 0 0 0 0 0 0 -2.4377 3.2726 0.8567 C 0 0 0 0 0 0 -3.5114 3.1160 -0.0383 C 0 0 0 0 0 0 -3.5231 2.0316 -0.9337 C 0 0 0 0 0 0 -2.4614 1.1059 -0.9352 C 0 0 0 0 0 0 -1.3789 1.2541 -0.0400 C 0 0 0 0 0 0 -0.2777 0.3002 -0.0521 C 0 0 0 0 0 0 -0.2017 -1.0830 -0.0283 C 0 0 0 0 0 0 1.1544 -1.4386 -0.1095 N 0 0 0 0 0 0 1.8299 -0.3041 -0.1835 C 0 0 0 0 0 0 1.0239 0.7596 -0.1303 N 0 0 0 0 0 0 3.3235 -0.2377 -0.2430 C 0 0 0 0 0 0 3.8718 0.8982 -1.1270 C 0 0 0 0 0 0 5.4121 0.8543 -1.1745 C 0 0 0 0 0 0 5.4903 -0.1910 1.0726 C 0 0 0 0 0 0 3.9532 -0.1673 1.1582 C 0 0 0 0 0 0 -1.2380 -2.1220 0.0733 C 0 0 0 0 0 0 -2.4957 -1.8611 0.6500 C 0 0 0 0 0 0 -3.4409 -2.8972 0.7175 C 0 0 0 0 0 0 -3.2018 -4.1389 0.2585 N 0 0 0 0 0 0 -1.9994 -4.3939 -0.2878 C 0 0 0 0 0 0 -0.9902 -3.4251 -0.4022 C 0 0 0 0 0 0 -4.5289 4.0075 -0.0375 F 0 0 0 0 0 0 5.9950 0.8901 0.1904 N 0 3 0 0 0 0 -0.5680 2.4779 1.5610 H 0 0 0 0 0 0 -2.4397 4.1041 1.5461 H 0 0 0 0 0 0 -4.3507 1.9138 -1.6180 H 0 0 0 0 0 0 -2.4880 0.2780 -1.6303 H 0 0 0 0 0 0 1.2727 1.7342 -0.1842 H 0 0 0 0 0 0 3.6391 -1.1802 -0.6967 H 0 0 0 0 0 0 3.4704 0.8033 -2.1383 H 0 0 0 0 0 0 3.5369 1.8675 -0.7548 H 0 0 0 0 0 0 5.7951 1.6948 -1.7561 H 0 0 0 0 0 0 5.7436 -0.0527 -1.6844 H 0 0 0 0 0 0 5.9244 -0.0828 2.0683 H 0 0 0 0 0 0 5.8270 -1.1570 0.6902 H 0 0 0 0 0 0 3.6108 0.7277 1.6805 H 0 0 0 0 0 0 3.6079 -1.0145 1.7553 H 0 0 0 0 0 0 -2.7435 -0.8858 1.0422 H 0 0 0 0 0 0 -4.4136 -2.7246 1.1540 H 0 0 0 0 0 0 -1.8369 -5.4003 -0.6447 H 0 0 0 0 0 0 -0.0408 -3.6811 -0.8480 H 0 0 0 0 0 0 5.7883 1.7837 0.6160 H 0 0 0 0 0 0 7.0016 0.8071 0.1184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 24 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 24 1 M END > ZINC03815689 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 1.38198 > 9.73232e-05 > 1 $$$$ ZINC03815771 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.1041 0.6140 -0.0167 C 0 0 0 0 0 0 5.5800 -0.6776 0.1786 C 0 0 0 0 0 0 4.1860 -0.8808 0.1716 C 0 0 0 0 0 0 3.3030 0.2036 -0.0306 C 0 0 0 0 0 0 3.8389 1.4981 -0.2258 C 0 0 0 0 0 0 5.2333 1.7014 -0.2189 C 0 0 0 0 0 0 1.8565 -0.0199 -0.0332 C 0 0 0 0 0 0 1.2780 -1.2129 0.0829 N 0 0 0 0 0 0 -0.1061 -1.0040 0.0368 C 0 0 0 0 0 0 -0.3239 0.3523 -0.1238 C 0 0 0 0 0 0 0.9283 0.9345 -0.1536 N 0 0 0 0 0 0 -1.5177 1.1763 -0.2788 C 0 0 0 0 0 0 -2.5428 0.7947 -1.1724 C 0 0 0 0 0 0 -3.6914 1.5950 -1.3287 C 0 0 0 0 0 0 -3.8232 2.7895 -0.5953 C 0 0 0 0 0 0 -2.8062 3.1816 0.2936 C 0 0 0 0 0 0 -1.6597 2.3795 0.4494 C 0 0 0 0 0 0 -2.9275 4.3300 0.9991 F 0 0 0 0 0 0 -1.0302 -2.1400 0.1634 C 0 0 0 0 0 0 -2.3371 -1.9814 0.6631 C 0 0 0 0 0 0 -3.1695 -3.1076 0.7585 C 0 0 0 0 0 0 -2.7804 -4.3435 0.3950 N 0 0 0 0 0 0 -1.5285 -4.4994 -0.0743 C 0 0 0 0 0 0 -0.6231 -3.4362 -0.2092 C 0 0 0 0 0 0 7.1735 0.7697 -0.0114 H 0 0 0 0 0 0 6.2457 -1.5144 0.3344 H 0 0 0 0 0 0 3.7929 -1.8763 0.3233 H 0 0 0 0 0 0 3.1924 2.3473 -0.3844 H 0 0 0 0 0 0 5.6369 2.6925 -0.3693 H 0 0 0 0 0 0 1.1080 1.9172 -0.2757 H 0 0 0 0 0 0 -2.4537 -0.1183 -1.7456 H 0 0 0 0 0 0 -4.4712 1.2934 -2.0130 H 0 0 0 0 0 0 -4.7010 3.4073 -0.7115 H 0 0 0 0 0 0 -0.8969 2.6954 1.1456 H 0 0 0 0 0 0 -2.7014 -1.0143 0.9768 H 0 0 0 0 0 0 -4.1763 -3.0133 1.1379 H 0 0 0 0 0 0 -1.2411 -5.5025 -0.3529 H 0 0 0 0 0 0 0.3729 -3.6114 -0.5893 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03815771 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -23.7821 > 9.95523e-05 > 1 $$$$ ZINC04617902 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -1.6854 -2.2376 -1.1720 C 0 0 0 0 0 0 -2.9113 -2.8808 -1.4366 C 0 0 0 0 0 0 -4.0852 -2.4453 -0.7946 C 0 0 0 0 0 0 -4.0333 -1.3706 0.1121 C 0 0 0 0 0 0 -2.8056 -0.7300 0.3748 C 0 0 0 0 0 0 -1.6232 -1.1552 -0.2687 C 0 0 0 0 0 0 -0.3354 -0.4917 -0.0065 C 0 0 0 0 0 0 -0.0520 0.8195 0.3219 C 0 0 0 0 0 0 1.3132 0.8849 0.5178 N 0 0 0 0 0 0 1.8170 -0.3307 0.2856 C 0 0 0 0 0 0 0.8734 -1.2030 -0.0392 N 0 0 0 0 0 0 3.2648 -0.6951 0.3881 C 0 0 2 0 0 0 4.1701 0.4530 0.8846 C 0 0 0 0 0 0 5.6429 0.0088 0.9214 C 0 0 0 0 0 0 6.0937 -0.5433 -0.4434 C 0 0 0 0 0 0 3.7738 -1.2253 -0.9686 C 0 0 0 0 0 0 -0.8775 2.0095 0.4612 C 0 0 0 0 0 0 -1.8445 2.3336 -0.5046 C 0 0 0 0 0 0 -2.6091 3.5005 -0.3334 C 0 0 0 0 0 0 -2.4602 4.3254 0.7191 N 0 0 0 0 0 0 -1.5340 4.0147 1.6441 C 0 0 0 0 0 0 -0.7147 2.8754 1.5562 C 0 0 0 0 0 0 -5.2613 -3.0609 -1.0478 F 0 0 0 0 0 0 5.1965 -1.6342 -0.8918 N 0 3 0 0 0 0 -0.7840 -2.5710 -1.6626 H 0 0 0 0 0 0 -2.9562 -3.7079 -2.1296 H 0 0 0 0 0 0 -4.9361 -1.0419 0.6061 H 0 0 0 0 0 0 -2.7723 0.0872 1.0790 H 0 0 0 0 0 0 1.8087 1.7220 0.7870 H 0 0 0 0 0 0 3.3159 -1.5046 1.1187 H 0 0 0 0 0 0 4.0698 1.3205 0.2297 H 0 0 0 0 0 0 3.8568 0.7761 1.8793 H 0 0 0 0 0 0 6.2756 0.8508 1.2096 H 0 0 0 0 0 0 5.7800 -0.7474 1.6969 H 0 0 0 0 0 0 6.0968 0.2544 -1.1891 H 0 0 0 0 0 0 7.1177 -0.9158 -0.3799 H 0 0 0 0 0 0 3.1761 -2.0834 -1.2823 H 0 0 0 0 0 0 3.6490 -0.4630 -1.7400 H 0 0 0 0 0 0 -1.9960 1.7104 -1.3730 H 0 0 0 0 0 0 -3.3575 3.7781 -1.0610 H 0 0 0 0 0 0 -1.4417 4.6937 2.4790 H 0 0 0 0 0 0 0.0026 2.6677 2.3351 H 0 0 0 0 0 0 5.4910 -1.9564 -1.8041 H 0 0 0 0 0 0 5.2690 -2.4074 -0.2446 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 24 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 24 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M CHG 1 24 1 M END > ZINC04617902 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_10_16_13_30 > -21.6267 > 8.30065e-05 > 1 $$$$ ZINC04617926 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.2139 0.7780 0.0793 C 0 0 0 0 0 0 -5.3180 1.8559 0.2095 C 0 0 0 0 0 0 -3.9287 1.6228 0.1930 C 0 0 0 0 0 0 -3.4213 0.3125 0.0465 C 0 0 0 0 0 0 -4.3292 -0.7642 -0.0835 C 0 0 0 0 0 0 -5.7192 -0.5318 -0.0674 C 0 0 0 0 0 0 -1.9752 0.0840 0.0352 C 0 0 0 0 0 0 -1.3811 -1.1136 0.0033 N 0 0 0 0 0 0 -0.0088 -0.9464 -0.0118 C 0 0 0 0 0 0 0.1940 0.4172 0.0361 C 0 0 0 0 0 0 -1.0568 1.0489 0.0551 N 0 0 0 0 0 0 1.4300 1.2011 0.0631 C 0 0 0 0 0 0 2.4766 0.8842 0.9541 C 0 0 0 0 0 0 3.6541 1.6586 0.9770 C 0 0 0 0 0 0 3.7852 2.7620 0.1130 C 0 0 0 0 0 0 2.7404 3.0932 -0.7702 C 0 0 0 0 0 0 1.5654 2.3150 -0.7908 C 0 0 0 0 0 0 4.9140 3.5064 0.1343 F 0 0 0 0 0 0 0.8900 -2.0956 -0.0811 C 0 0 0 0 0 0 0.4614 -3.3986 0.2035 C 0 0 0 0 0 0 1.4234 -4.4071 0.0823 C 0 0 0 0 0 0 2.6822 -4.1440 -0.2914 N 0 0 0 0 0 0 2.9764 -2.8764 -0.5408 C 0 0 0 0 0 0 2.1533 -1.8415 -0.4483 N 0 0 0 0 0 0 -7.2796 0.9569 0.0913 H 0 0 0 0 0 0 -5.6933 2.8628 0.3219 H 0 0 0 0 0 0 -3.2446 2.4537 0.2938 H 0 0 0 0 0 0 -3.9711 -1.7749 -0.2004 H 0 0 0 0 0 0 -6.4074 -1.3585 -0.1689 H 0 0 0 0 0 0 -1.8508 -2.0015 -0.0356 H 0 0 0 0 0 0 2.3710 0.0371 1.6140 H 0 0 0 0 0 0 4.4560 1.4082 1.6549 H 0 0 0 0 0 0 2.8405 3.9434 -1.4280 H 0 0 0 0 0 0 0.7548 2.5640 -1.4591 H 0 0 0 0 0 0 -0.5432 -3.6296 0.5163 H 0 0 0 0 0 0 1.1790 -5.4385 0.2896 H 0 0 0 0 0 0 3.9919 -2.6627 -0.8387 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 M END > ZINC04617926 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -113.616 > 6.91284e-05 > 1 $$$$ ZINC03815704 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.9413 0.9325 -0.1054 C 0 0 0 0 0 0 -5.3380 0.7523 -0.0872 C 0 0 0 0 0 0 -5.8795 -0.5391 0.0574 C 0 0 0 0 0 0 -5.0215 -1.6483 0.1831 C 0 0 0 0 0 0 -3.6245 -1.4669 0.1642 C 0 0 0 0 0 0 -3.0716 -0.1736 0.0202 C 0 0 0 0 0 0 -1.6220 0.0269 -0.0051 C 0 0 0 0 0 0 -1.0270 1.2170 -0.0282 N 0 0 0 0 0 0 0.3542 0.9848 -0.0476 C 0 0 0 0 0 0 0.5525 -0.3837 -0.0247 C 0 0 0 0 0 0 -0.7077 -0.9482 -0.0072 N 0 0 0 0 0 0 1.7358 -1.2364 0.0096 C 0 0 0 0 0 0 2.7794 -0.9759 0.9250 C 0 0 0 0 0 0 3.9190 -1.8027 0.9656 C 0 0 0 0 0 0 4.0244 -2.9009 0.0932 C 0 0 0 0 0 0 2.9888 -3.1710 -0.8196 C 0 0 0 0 0 0 1.8489 -2.3442 -0.8602 C 0 0 0 0 0 0 5.1189 -3.6962 0.1318 F 0 0 0 0 0 0 1.2945 2.1137 -0.0951 C 0 0 0 0 0 0 0.9162 3.3789 0.3961 C 0 0 0 0 0 0 1.8364 4.4363 0.3348 C 0 0 0 0 0 0 3.0761 4.3030 -0.1722 N 0 0 0 0 0 0 3.4379 3.0974 -0.6480 C 0 0 0 0 0 0 2.5890 1.9797 -0.6330 C 0 0 0 0 0 0 -7.2066 -0.7121 0.0752 N 0 0 0 0 0 0 -3.5366 1.9282 -0.2178 H 0 0 0 0 0 0 -5.9825 1.6136 -0.1858 H 0 0 0 0 0 0 -5.4256 -2.6439 0.2949 H 0 0 0 0 0 0 -2.9898 -2.3331 0.2656 H 0 0 0 0 0 0 -0.8989 -1.9356 0.0263 H 0 0 0 0 0 0 2.7125 -0.1371 1.6040 H 0 0 0 0 0 0 4.7153 -1.5984 1.6660 H 0 0 0 0 0 0 3.0760 -4.0135 -1.4896 H 0 0 0 0 0 0 1.0686 -2.5608 -1.5757 H 0 0 0 0 0 0 -0.0690 3.5357 0.8107 H 0 0 0 0 0 0 1.5710 5.4157 0.7046 H 0 0 0 0 0 0 4.4357 3.0213 -1.0545 H 0 0 0 0 0 0 2.9317 1.0382 -1.0361 H 0 0 0 0 0 0 -7.8423 0.0714 0.0292 H 0 0 0 0 0 0 -7.6245 -1.6192 0.2231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03815704 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -32.8099 > 0.000133513 > 1 $$$$ ZINC03815752 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.0360 -2.5983 -0.7717 C 0 0 0 0 0 0 -4.9827 -2.9832 0.0992 O 0 0 0 0 0 0 -3.8016 -2.2763 0.0403 C 0 0 0 0 0 0 -2.7784 -2.6677 0.9248 C 0 0 0 0 0 0 -1.5380 -2.0018 0.9354 C 0 0 0 0 0 0 -1.2973 -0.9230 0.0585 C 0 0 0 0 0 0 -2.3182 -0.5308 -0.8324 C 0 0 0 0 0 0 -3.5592 -1.1963 -0.8433 C 0 0 0 0 0 0 -0.0109 -0.2361 0.0608 C 0 0 0 0 0 0 0.3691 1.0934 0.0691 C 0 0 0 0 0 0 1.7683 1.1387 0.0152 N 0 0 0 0 0 0 2.1978 -0.1209 -0.0125 C 0 0 0 0 0 0 1.1612 -0.9644 0.0179 N 0 0 0 0 0 0 3.6062 -0.5152 -0.0703 C 0 0 0 0 0 0 3.9759 -1.8755 -0.1873 C 0 0 0 0 0 0 5.3352 -2.2433 -0.2389 C 0 0 0 0 0 0 6.3365 -1.2561 -0.1734 C 0 0 0 0 0 0 5.9781 0.1001 -0.0566 C 0 0 0 0 0 0 4.6192 0.4677 -0.0053 C 0 0 0 0 0 0 -0.4111 2.3377 0.1306 C 0 0 0 0 0 0 0.1213 3.5403 -0.3748 C 0 0 0 0 0 0 -0.6488 4.7107 -0.2996 C 0 0 0 0 0 0 -1.8843 4.7449 0.2336 N 0 0 0 0 0 0 -2.3925 3.5990 0.7234 C 0 0 0 0 0 0 -1.7000 2.3785 0.6962 C 0 0 0 0 0 0 -5.7471 -2.7053 -1.8181 H 0 0 0 0 0 0 -6.8980 -3.2431 -0.6006 H 0 0 0 0 0 0 -6.3513 -1.5706 -0.5861 H 0 0 0 0 0 0 -2.9527 -3.4881 1.6055 H 0 0 0 0 0 0 -0.7782 -2.3199 1.6346 H 0 0 0 0 0 0 -2.1549 0.2892 -1.5177 H 0 0 0 0 0 0 -4.3090 -0.8582 -1.5416 H 0 0 0 0 0 0 1.2153 -1.9687 -0.0136 H 0 0 0 0 0 0 3.2267 -2.6502 -0.2418 H 0 0 0 0 0 0 5.6115 -3.2841 -0.3295 H 0 0 0 0 0 0 7.3791 -1.5379 -0.2131 H 0 0 0 0 0 0 6.7443 0.8604 -0.0061 H 0 0 0 0 0 0 4.3535 1.5117 0.0853 H 0 0 0 0 0 0 1.1095 3.5634 -0.8106 H 0 0 0 0 0 0 -0.2635 5.6452 -0.6799 H 0 0 0 0 0 0 -3.3826 3.6568 1.1509 H 0 0 0 0 0 0 -2.1559 1.4911 1.1106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03815752 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -23.2266 > 0.00011842 > 1 $$$$ ZINC03815731 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9711 2.1548 -1.2259 C 0 0 0 0 0 0 -3.1830 2.8626 -1.3489 C 0 0 0 0 0 0 -4.2402 2.6116 -0.4557 C 0 0 0 0 0 0 -4.0839 1.6527 0.5612 C 0 0 0 0 0 0 -2.8721 0.9453 0.6841 C 0 0 0 0 0 0 -1.8060 1.1855 -0.2110 C 0 0 0 0 0 0 -0.5475 0.4580 -0.0777 C 0 0 0 0 0 0 -0.2227 -0.8724 0.1396 C 0 0 0 0 0 0 1.1742 -0.9762 0.2292 N 0 0 0 0 0 0 1.6377 0.2554 0.0526 C 0 0 0 0 0 0 0.6554 1.1334 -0.1354 N 0 0 0 0 0 0 3.0794 0.6772 0.0602 C 0 0 0 0 0 0 3.8624 -0.0243 -1.0707 C 0 0 0 0 0 0 5.3737 0.2784 -1.0354 C 0 0 0 0 0 0 5.9780 -0.0427 0.3405 C 0 0 0 0 0 0 5.2367 0.6995 1.4634 C 0 0 0 0 0 0 3.7250 0.3980 1.4348 C 0 0 0 0 0 0 3.1871 2.0714 -0.1691 O 0 0 0 0 0 0 -1.0584 -2.0755 0.2655 C 0 0 0 0 0 0 -0.6038 -3.1866 1.0029 C 0 0 0 0 0 0 -1.4242 -4.3205 1.1008 C 0 0 0 0 0 0 -2.6369 -4.4028 0.5226 N 0 0 0 0 0 0 -3.0707 -3.3454 -0.1880 C 0 0 0 0 0 0 -2.3234 -2.1680 -0.3462 C 0 0 0 0 0 0 -5.4045 3.2918 -0.5745 F 0 0 0 0 0 0 -1.1721 2.3552 -1.9254 H 0 0 0 0 0 0 -3.3074 3.5989 -2.1288 H 0 0 0 0 0 0 -4.8964 1.4638 1.2469 H 0 0 0 0 0 0 -2.7663 0.2148 1.4739 H 0 0 0 0 0 0 0.8126 2.1222 -0.2639 H 0 0 0 0 0 0 3.4460 0.2467 -2.0420 H 0 0 0 0 0 0 3.7232 -1.1030 -0.9790 H 0 0 0 0 0 0 5.5534 1.3244 -1.2858 H 0 0 0 0 0 0 5.8807 -0.3055 -1.8047 H 0 0 0 0 0 0 5.9286 -1.1183 0.5190 H 0 0 0 0 0 0 7.0369 0.2200 0.3543 H 0 0 0 0 0 0 5.6485 0.4084 2.4305 H 0 0 0 0 0 0 5.4074 1.7729 1.3758 H 0 0 0 0 0 0 3.2126 0.9642 2.2140 H 0 0 0 0 0 0 3.5769 -0.6538 1.6862 H 0 0 0 0 0 0 4.1092 2.2782 -0.1517 H 0 0 0 0 0 0 0.3638 -3.1683 1.4826 H 0 0 0 0 0 0 -1.0989 -5.1852 1.6602 H 0 0 0 0 0 0 -4.0441 -3.4414 -0.6461 H 0 0 0 0 0 0 -2.7186 -1.3528 -0.9344 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03815731 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -35.7937 > 7.70287e-05 > 1 $$$$ ZINC00020320 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.6547 1.3592 0.0237 C 0 0 0 0 0 0 -5.0552 1.5110 0.0046 C 0 0 0 0 0 0 -5.8823 0.3769 -0.1085 C 0 0 0 0 0 0 -5.3080 -0.9039 -0.2022 C 0 0 0 0 0 0 -3.9073 -1.0545 -0.1827 C 0 0 0 0 0 0 -3.0677 0.0775 -0.0697 C 0 0 0 0 0 0 -1.6109 -0.0650 -0.0446 C 0 0 0 0 0 0 -0.9451 -1.2246 -0.0379 N 0 0 0 0 0 0 0.4120 -0.9673 -0.0236 C 0 0 0 0 0 0 0.5373 0.4055 -0.0017 C 0 0 0 0 0 0 -0.7516 0.9538 -0.0253 N 0 0 0 0 0 0 1.7229 1.2687 0.0524 C 0 0 0 0 0 0 2.8977 0.8501 0.7133 C 0 0 0 0 0 0 4.0322 1.6855 0.7539 C 0 0 0 0 0 0 3.9968 2.9492 0.1353 C 0 0 0 0 0 0 2.8284 3.3784 -0.5211 C 0 0 0 0 0 0 1.6962 2.5398 -0.5599 C 0 0 0 0 0 0 5.0848 3.7509 0.1732 F 0 0 0 0 0 0 1.3762 -2.0556 -0.0555 C 0 0 0 0 0 0 2.4802 -2.0182 -0.9235 C 0 0 0 0 0 0 3.3790 -3.0980 -0.9247 C 0 0 0 0 0 0 3.2396 -4.1714 -0.1242 N 0 0 0 0 0 0 2.1789 -4.2076 0.7041 C 0 0 0 0 0 0 1.2211 -3.1813 0.7714 C 0 0 0 0 0 0 -7.2385 0.5077 -0.1283 O 0 0 0 0 0 0 -3.0229 2.2314 0.1116 H 0 0 0 0 0 0 -5.4788 2.5015 0.0776 H 0 0 0 0 0 0 -5.9446 -1.7724 -0.2900 H 0 0 0 0 0 0 -3.4898 -2.0461 -0.2587 H 0 0 0 0 0 0 -1.3612 -2.1410 -0.0652 H 0 0 0 0 0 0 2.9253 -0.1138 1.1978 H 0 0 0 0 0 0 4.9286 1.3609 1.2609 H 0 0 0 0 0 0 2.8016 4.3496 -0.9922 H 0 0 0 0 0 0 0.7962 2.8649 -1.0606 H 0 0 0 0 0 0 2.6291 -1.1846 -1.5931 H 0 0 0 0 0 0 4.2336 -3.0987 -1.5851 H 0 0 0 0 0 0 2.0917 -5.0801 1.3346 H 0 0 0 0 0 0 0.3957 -3.2546 1.4632 H 0 0 0 0 0 0 -7.5338 1.4025 -0.0630 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00020320 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -49.9669 > 7.84776e-05 > 1 $$$$ ZINC03815775 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.6911 4.1958 0.6868 C 0 0 0 0 0 0 -3.4163 3.5886 0.8358 O 0 0 0 0 0 0 -3.1561 2.4428 0.1168 C 0 0 0 0 0 0 -4.0667 1.8416 -0.7861 C 0 0 0 0 0 0 -3.7085 0.6695 -1.4782 C 0 0 0 0 0 0 -2.4437 0.0872 -1.2782 C 0 0 0 0 0 0 -1.5254 0.6685 -0.3794 C 0 0 0 0 0 0 -1.8940 1.8466 0.3069 C 0 0 0 0 0 0 -0.2085 0.0758 -0.1763 C 0 0 0 0 0 0 0.2455 -1.2144 0.0276 C 0 0 0 0 0 0 1.6435 -1.1693 0.1058 N 0 0 0 0 0 0 2.0000 0.1057 -0.0328 C 0 0 0 0 0 0 0.9184 0.8733 -0.1987 N 0 0 0 0 0 0 3.3820 0.5875 -0.0083 C 0 0 0 0 0 0 3.6789 1.9547 -0.2167 C 0 0 0 0 0 0 5.0131 2.4072 -0.1890 C 0 0 0 0 0 0 6.0619 1.4985 0.0473 C 0 0 0 0 0 0 5.7761 0.1362 0.2561 C 0 0 0 0 0 0 4.4423 -0.3162 0.2283 C 0 0 0 0 0 0 -0.4628 -2.4943 0.1704 C 0 0 0 0 0 0 -1.7895 -2.5601 0.6375 C 0 0 0 0 0 0 -2.4090 -3.8143 0.7509 C 0 0 0 0 0 0 -1.7954 -4.9698 0.4353 N 0 0 0 0 0 0 -0.5240 -4.9105 -0.0026 C 0 0 0 0 0 0 0.1797 -3.7060 -0.1523 C 0 0 0 0 0 0 -4.7466 5.0772 1.3256 H 0 0 0 0 0 0 -4.8593 4.5222 -0.3403 H 0 0 0 0 0 0 -5.4924 3.5197 0.9879 H 0 0 0 0 0 0 -5.0448 2.2593 -0.9667 H 0 0 0 0 0 0 -4.4065 0.2162 -2.1670 H 0 0 0 0 0 0 -2.1822 -0.8108 -1.8211 H 0 0 0 0 0 0 -1.2086 2.3044 1.0054 H 0 0 0 0 0 0 0.9166 1.8692 -0.3435 H 0 0 0 0 0 0 2.8924 2.6702 -0.4009 H 0 0 0 0 0 0 5.2335 3.4529 -0.3495 H 0 0 0 0 0 0 7.0852 1.8454 0.0686 H 0 0 0 0 0 0 6.5787 -0.5640 0.4381 H 0 0 0 0 0 0 4.2323 -1.3641 0.3905 H 0 0 0 0 0 0 -2.3288 -1.6652 0.9119 H 0 0 0 0 0 0 -3.4261 -3.8920 1.1058 H 0 0 0 0 0 0 -0.0541 -5.8528 -0.2432 H 0 0 0 0 0 0 1.2005 -3.7092 -0.5057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03815775 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -24.0669 > 0.000131575 > 1 $$$$ ZINC04617907 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.4544 -0.4541 -0.0235 C 0 0 0 0 0 0 5.6390 -1.5939 0.1090 C 0 0 0 0 0 0 4.2368 -1.4585 0.1264 C 0 0 0 0 0 0 3.6361 -0.1850 0.0118 C 0 0 0 0 0 0 4.4635 0.9545 -0.1207 C 0 0 0 0 0 0 5.8662 0.8199 -0.1387 C 0 0 0 0 0 0 2.1777 -0.0582 0.0358 C 0 0 0 0 0 0 1.5011 1.0953 0.0420 N 0 0 0 0 0 0 0.1442 0.8319 0.0515 C 0 0 0 0 0 0 0.0372 -0.5432 0.0765 C 0 0 0 0 0 0 1.3294 -1.0855 0.0550 N 0 0 0 0 0 0 -1.1414 -1.4121 0.1157 C 0 0 0 0 0 0 -2.2058 -1.1639 1.0077 C 0 0 0 0 0 0 -3.3276 -2.0167 1.0370 C 0 0 0 0 0 0 -3.3842 -3.1315 0.1796 C 0 0 0 0 0 0 -2.3205 -3.3952 -0.7036 C 0 0 0 0 0 0 -1.2021 -2.5378 -0.7314 C 0 0 0 0 0 0 -4.4596 -3.9509 0.2062 F 0 0 0 0 0 0 -0.8344 1.9153 0.0272 C 0 0 0 0 0 0 -0.4999 3.2348 0.3653 C 0 0 0 0 0 0 -1.5397 4.1710 0.2907 C 0 0 0 0 0 0 -2.7809 3.8272 -0.0903 N 0 0 0 0 0 0 -2.9648 2.5568 -0.3801 C 0 0 0 0 0 0 -2.0799 1.5830 -0.3511 N 0 0 0 0 0 0 -4.2188 2.2073 -0.7551 N 0 0 0 0 0 0 7.5299 -0.5580 -0.0375 H 0 0 0 0 0 0 6.0861 -2.5734 0.1973 H 0 0 0 0 0 0 3.6148 -2.3366 0.2291 H 0 0 0 0 0 0 4.0331 1.9392 -0.2139 H 0 0 0 0 0 0 6.4926 1.6942 -0.2419 H 0 0 0 0 0 0 1.9068 2.0146 0.0131 H 0 0 0 0 0 0 -2.1605 -0.3072 1.6621 H 0 0 0 0 0 0 -4.1440 -1.8160 1.7143 H 0 0 0 0 0 0 -2.3629 -4.2540 -1.3563 H 0 0 0 0 0 0 -0.3782 -2.7342 -1.4012 H 0 0 0 0 0 0 0.4863 3.5260 0.6870 H 0 0 0 0 0 0 -1.3739 5.2086 0.5400 H 0 0 0 0 0 0 -4.2998 1.3357 -1.2493 H 0 0 0 0 0 0 -4.8175 2.9672 -1.0301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04617907 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -153.308 > 0.000124741 > 1 $$$$ ZINC03815786 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 6.2658 -1.2698 -0.1012 C 0 0 0 0 0 0 5.8962 0.0824 0.0264 C 0 0 0 0 0 0 4.5342 0.4408 0.0548 C 0 0 0 0 0 0 3.5291 -0.5474 -0.0440 C 0 0 0 0 0 0 3.9100 -1.9037 -0.1716 C 0 0 0 0 0 0 5.2725 -2.2623 -0.2003 C 0 0 0 0 0 0 2.1174 -0.1627 -0.0094 C 0 0 0 0 0 0 1.6792 1.0937 0.0178 N 0 0 0 0 0 0 0.2799 1.0398 0.0458 C 0 0 0 0 0 0 -0.0918 -0.2921 0.0234 C 0 0 0 0 0 0 1.0859 -1.0129 -0.0021 N 0 0 0 0 0 0 -1.3749 -0.9859 -0.0040 C 0 0 0 0 0 0 -2.3800 -0.5928 -0.9141 C 0 0 0 0 0 0 -3.6173 -1.2646 -0.9486 C 0 0 0 0 0 0 -3.8611 -2.3416 -0.0733 C 0 0 0 0 0 0 -2.8611 -2.7423 0.8352 C 0 0 0 0 0 0 -1.6242 -2.0688 0.8677 C 0 0 0 0 0 0 -5.1380 -3.0364 -0.1073 C 0 0 0 0 0 0 -6.1536 -3.5899 -0.1341 N 0 0 0 0 0 0 -0.5084 2.2793 0.0997 C 0 0 0 0 0 0 0.0246 3.4863 -0.3944 C 0 0 0 0 0 0 -0.7529 4.6523 -0.3269 C 0 0 0 0 0 0 -1.9960 4.6776 0.1886 N 0 0 0 0 0 0 -2.5051 3.5277 0.6674 C 0 0 0 0 0 0 -1.8057 2.3108 0.6466 C 0 0 0 0 0 0 7.3108 -1.5445 -0.1234 H 0 0 0 0 0 0 6.6563 0.8467 0.1026 H 0 0 0 0 0 0 4.2601 1.4819 0.1538 H 0 0 0 0 0 0 3.1675 -2.6824 -0.2523 H 0 0 0 0 0 0 5.5576 -3.3000 -0.2995 H 0 0 0 0 0 0 1.1499 -2.0164 -0.0384 H 0 0 0 0 0 0 -2.2070 0.2305 -1.5938 H 0 0 0 0 0 0 -4.3786 -0.9511 -1.6495 H 0 0 0 0 0 0 -3.0427 -3.5658 1.5118 H 0 0 0 0 0 0 -0.8729 -2.3825 1.5787 H 0 0 0 0 0 0 1.0189 3.5165 -0.8157 H 0 0 0 0 0 0 -0.3675 5.5901 -0.6988 H 0 0 0 0 0 0 -3.5015 3.5791 1.0809 H 0 0 0 0 0 0 -2.2624 1.4202 1.0523 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 3 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03815786 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -19.9621 > 9.59634e-05 > 1 $$$$ ZINC04617909 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.3836 2.4980 0.7962 C 0 0 0 0 0 0 4.1582 1.7273 0.6712 N 0 0 0 0 0 0 2.9397 2.1980 0.2659 C 0 0 0 0 0 0 2.8564 3.4695 -0.0845 N 0 0 0 0 0 0 1.6490 3.9023 -0.4764 C 0 0 0 0 0 0 0.5339 3.0559 -0.5127 C 0 0 0 0 0 0 0.7571 1.7283 -0.1227 C 0 0 0 0 0 0 1.9709 1.3046 0.2661 N 0 0 0 0 0 0 -0.3109 0.7329 -0.1035 C 0 0 0 0 0 0 -0.3223 -0.6462 -0.0964 C 0 0 0 0 0 0 -1.6552 -1.0756 -0.0399 N 0 0 0 0 0 0 -2.4120 0.0212 -0.0305 C 0 0 0 0 0 0 -1.6397 1.1121 -0.0769 N 0 0 0 0 0 0 -3.8751 0.0210 0.0225 C 0 0 0 0 0 0 -4.5989 1.2298 0.1460 C 0 0 0 0 0 0 -6.0074 1.2169 0.1919 C 0 0 0 0 0 0 -6.7048 -0.0036 0.1140 C 0 0 0 0 0 0 -5.9929 -1.2118 -0.0092 C 0 0 0 0 0 0 -4.5849 -1.1981 -0.0547 C 0 0 0 0 0 0 0.7781 -1.6111 -0.1350 C 0 0 0 0 0 0 1.8421 -1.4707 -1.0507 C 0 0 0 0 0 0 2.8895 -2.4133 -1.0792 C 0 0 0 0 0 0 2.8714 -3.5093 -0.1963 C 0 0 0 0 0 0 1.8069 -3.6648 0.7114 C 0 0 0 0 0 0 0.7628 -2.7184 0.7379 C 0 0 0 0 0 0 3.8763 -4.4138 -0.2213 F 0 0 0 0 0 0 5.2421 3.3182 1.5009 H 0 0 0 0 0 0 6.2011 1.8703 1.1498 H 0 0 0 0 0 0 5.6610 2.9232 -0.1690 H 0 0 0 0 0 0 4.1527 0.7649 0.9646 H 0 0 0 0 0 0 1.5715 4.9391 -0.7682 H 0 0 0 0 0 0 -0.4254 3.4165 -0.8445 H 0 0 0 0 0 0 -1.9633 2.0638 -0.0616 H 0 0 0 0 0 0 -4.0838 2.1753 0.2110 H 0 0 0 0 0 0 -6.5542 2.1437 0.2882 H 0 0 0 0 0 0 -7.7848 -0.0142 0.1495 H 0 0 0 0 0 0 -6.5241 -2.1507 -0.0690 H 0 0 0 0 0 0 -4.0426 -2.1282 -0.1500 H 0 0 0 0 0 0 1.8528 -0.6283 -1.7249 H 0 0 0 0 0 0 3.7056 -2.2970 -1.7764 H 0 0 0 0 0 0 1.7917 -4.5092 1.3841 H 0 0 0 0 0 0 -0.0614 -2.8310 1.4264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04617909 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -144.532 > 8.67569e-05 > 1 $$$$ ZINC03832115 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2067 -0.4350 0.2499 C 0 0 0 0 0 0 -4.9417 -1.0818 0.9758 C 0 0 0 0 0 0 -3.4548 -0.6778 1.0070 C 0 0 0 0 0 0 -2.8727 -0.4543 -0.4021 C 0 0 0 0 0 0 -3.7736 0.5447 -1.1564 C 0 0 0 0 0 0 -5.2557 0.1184 -1.1530 C 0 0 0 0 0 0 -1.4496 -0.0081 -0.3289 C 0 0 0 0 0 0 -0.8367 1.1997 -0.5366 C 0 0 0 0 0 0 0.5609 1.0305 -0.3061 C 0 0 0 0 0 0 0.7914 -0.2803 0.0256 C 0 0 0 0 0 0 -0.4447 -0.8940 0.0139 N 0 0 0 0 0 0 1.9864 -1.0627 0.3227 C 0 0 0 0 0 0 3.1465 -0.9260 -0.4707 C 0 0 0 0 0 0 4.3001 -1.6852 -0.1924 C 0 0 0 0 0 0 4.3029 -2.5921 0.8824 C 0 0 0 0 0 0 3.1524 -2.7381 1.6784 C 0 0 0 0 0 0 1.9992 -1.9780 1.3991 C 0 0 0 0 0 0 5.4086 -3.3232 1.1509 F 0 0 0 0 0 0 1.5666 2.1053 -0.4088 C 0 0 0 0 0 0 2.6444 2.2072 0.4914 C 0 0 0 0 0 0 3.5643 3.2595 0.3483 C 0 0 0 0 0 0 3.4640 4.1936 -0.6143 N 0 0 0 0 0 0 2.4348 4.1057 -1.4746 C 0 0 0 0 0 0 1.4647 3.0907 -1.4096 C 0 0 0 0 0 0 -2.9327 -1.6875 -1.0763 O 0 0 0 0 0 0 -5.7640 -0.0937 0.2286 N 0 3 0 0 0 0 -7.5733 -0.5206 1.2742 H 0 0 0 0 0 0 -7.7987 0.3364 -0.2456 H 0 0 0 0 0 0 -7.3975 -1.3832 -0.2563 H 0 0 0 0 0 0 -5.0458 -2.0681 0.5182 H 0 0 0 0 0 0 -5.3111 -1.1747 1.9983 H 0 0 0 0 0 0 -2.8816 -1.4440 1.5322 H 0 0 0 0 0 0 -3.3361 0.2335 1.5961 H 0 0 0 0 0 0 -3.6883 1.5318 -0.6989 H 0 0 0 0 0 0 -3.4254 0.6629 -2.1843 H 0 0 0 0 0 0 -5.3781 -0.7985 -1.7336 H 0 0 0 0 0 0 -5.8517 0.8834 -1.6534 H 0 0 0 0 0 0 -1.3248 2.1222 -0.8150 H 0 0 0 0 0 0 -0.5850 -1.8793 0.1971 H 0 0 0 0 0 0 3.1578 -0.2323 -1.2994 H 0 0 0 0 0 0 5.1857 -1.5742 -0.8009 H 0 0 0 0 0 0 3.1634 -3.4329 2.5053 H 0 0 0 0 0 0 1.1296 -2.0928 2.0285 H 0 0 0 0 0 0 2.7741 1.4899 1.2881 H 0 0 0 0 0 0 4.3992 3.3547 1.0268 H 0 0 0 0 0 0 2.3805 4.8679 -2.2380 H 0 0 0 0 0 0 0.6647 3.0696 -2.1332 H 0 0 0 0 0 0 -2.3328 -1.6474 -1.8130 H 0 0 0 0 0 0 -5.6769 0.7890 0.7151 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 26 1 M END > ZINC03832115 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -14.1671 > 8.64328e-05 > 1 $$$$ ZINC03815724 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.0758 -0.0701 -0.5329 C 0 0 0 0 0 0 -5.1267 0.1595 0.9614 C 0 0 0 0 0 0 -3.6081 0.4147 1.0337 C 0 0 0 0 0 0 -2.7926 -0.6229 0.2315 C 0 0 0 0 0 0 -3.3604 -0.7311 -1.1970 C 0 0 0 0 0 0 -4.8820 -0.9647 -1.2153 C 0 0 0 0 0 0 -1.3395 -0.2570 0.1790 C 0 0 0 0 0 0 -0.8759 0.9533 -0.0930 N 0 0 0 0 0 0 0.5235 0.8306 -0.1234 C 0 0 0 0 0 0 0.8431 -0.4944 0.1277 C 0 0 0 0 0 0 -0.3597 -1.1552 0.2882 N 0 0 0 0 0 0 2.0972 -1.2260 0.2544 C 0 0 0 0 0 0 3.1499 -0.7095 1.0425 C 0 0 0 0 0 0 4.3599 -1.4183 1.1748 C 0 0 0 0 0 0 4.5285 -2.6530 0.5231 C 0 0 0 0 0 0 3.4859 -3.1775 -0.2616 C 0 0 0 0 0 0 2.2754 -2.4691 -0.3944 C 0 0 0 0 0 0 5.6898 -3.3353 0.6508 F 0 0 0 0 0 0 1.3624 2.0037 -0.4091 C 0 0 0 0 0 0 0.9037 3.2997 -0.0999 C 0 0 0 0 0 0 1.7285 4.3982 -0.3900 C 0 0 0 0 0 0 2.9420 4.2745 -0.9560 N 0 0 0 0 0 0 3.3818 3.0388 -1.2559 C 0 0 0 0 0 0 2.6312 1.8789 -1.0055 C 0 0 0 0 0 0 -2.9767 -1.8744 0.8622 O 0 0 0 0 0 0 -5.6036 0.0825 -0.4452 N 0 3 0 0 0 0 -7.4050 -1.0099 -0.0856 H 0 0 0 0 0 0 -7.5852 0.7455 -0.0169 H 0 0 0 0 0 0 -7.4090 -0.0570 -1.5721 H 0 0 0 0 0 0 -5.6509 0.9597 1.4867 H 0 0 0 0 0 0 -5.3729 -0.7676 1.4834 H 0 0 0 0 0 0 -3.4068 1.4146 0.6438 H 0 0 0 0 0 0 -3.2772 0.4374 2.0735 H 0 0 0 0 0 0 -3.1318 0.1850 -1.7455 H 0 0 0 0 0 0 -2.8548 -1.5320 -1.7398 H 0 0 0 0 0 0 -5.1099 -1.9499 -0.8024 H 0 0 0 0 0 0 -5.2317 -0.9733 -2.2490 H 0 0 0 0 0 0 -0.4691 -2.1454 0.4514 H 0 0 0 0 0 0 3.0399 0.2373 1.5526 H 0 0 0 0 0 0 5.1636 -1.0190 1.7762 H 0 0 0 0 0 0 3.6242 -4.1243 -0.7628 H 0 0 0 0 0 0 1.4935 -2.8859 -1.0122 H 0 0 0 0 0 0 -0.0630 3.4526 0.3546 H 0 0 0 0 0 0 1.4043 5.4030 -0.1624 H 0 0 0 0 0 0 4.3589 2.9726 -1.7115 H 0 0 0 0 0 0 3.0336 0.9129 -1.2740 H 0 0 0 0 0 0 -2.5380 -1.8584 1.7048 H 0 0 0 0 0 0 -5.3870 0.9701 -0.8807 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 26 1 M END > ZINC03815724 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -11.1313 > 6.25546e-05 > 1 $$$$ ZINC03832140 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.0731 0.0646 0.2952 C 0 0 0 0 0 0 5.0174 -0.0796 -1.0564 C 0 0 0 0 0 0 3.4919 0.1423 -1.0841 C 0 0 0 0 0 0 2.7753 -0.6532 0.0215 C 0 0 0 0 0 0 3.4159 -0.3477 1.3871 C 0 0 0 0 0 0 4.9431 -0.5600 1.3663 C 0 0 0 0 0 0 1.3025 -0.3962 0.0255 C 0 0 0 0 0 0 0.3619 -1.3019 -0.2055 N 0 0 0 0 0 0 -0.8418 -0.6074 -0.0968 C 0 0 0 0 0 0 -0.5310 0.7111 0.1725 C 0 0 0 0 0 0 0.8309 0.8481 0.2700 O 0 0 0 0 0 0 -1.3279 1.9222 0.3424 C 0 0 0 0 0 0 -0.9120 2.9295 1.2341 C 0 0 0 0 0 0 -1.6917 4.0921 1.3605 C 0 0 0 0 0 0 -2.8180 4.2986 0.6565 N 0 0 0 0 0 0 -3.2134 3.3451 -0.2059 C 0 0 0 0 0 0 -2.5028 2.1482 -0.3991 C 0 0 0 0 0 0 -2.1228 -1.3052 -0.2535 C 0 0 0 0 0 0 -2.2412 -2.3720 -1.1722 C 0 0 0 0 0 0 -3.4682 -3.0468 -1.3304 C 0 0 0 0 0 0 -4.5867 -2.6623 -0.5686 C 0 0 0 0 0 0 -4.4773 -1.6048 0.3527 C 0 0 0 0 0 0 -3.2501 -0.9304 0.5114 C 0 0 0 0 0 0 -5.7645 -3.3094 -0.7206 F 0 0 0 0 0 0 2.9891 -2.0205 -0.2431 O 0 0 0 0 0 0 5.5985 0.2204 0.2810 N 0 3 0 0 0 0 7.5409 0.6954 -0.4627 H 0 0 0 0 0 0 7.4882 0.3535 1.2622 H 0 0 0 0 0 0 7.3646 -0.9691 0.0992 H 0 0 0 0 0 0 5.2440 -1.1126 -1.3299 H 0 0 0 0 0 0 5.4870 0.5494 -1.8145 H 0 0 0 0 0 0 3.0941 -0.1375 -2.0617 H 0 0 0 0 0 0 3.2739 1.2055 -0.9682 H 0 0 0 0 0 0 3.1931 0.6819 1.6725 H 0 0 0 0 0 0 2.9646 -0.9746 2.1589 H 0 0 0 0 0 0 5.1653 -1.6218 1.2381 H 0 0 0 0 0 0 5.3601 -0.2732 2.3331 H 0 0 0 0 0 0 -0.0162 2.8179 1.8250 H 0 0 0 0 0 0 -1.4000 4.8773 2.0423 H 0 0 0 0 0 0 -4.1186 3.5425 -0.7611 H 0 0 0 0 0 0 -2.8653 1.4246 -1.1149 H 0 0 0 0 0 0 -1.3884 -2.6762 -1.7614 H 0 0 0 0 0 0 -3.5573 -3.8611 -2.0345 H 0 0 0 0 0 0 -5.3386 -1.3166 0.9377 H 0 0 0 0 0 0 -3.1823 -0.1263 1.2295 H 0 0 0 0 0 0 2.1094 -2.3901 -0.3414 H 0 0 0 0 0 0 5.4209 1.1983 0.4690 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 26 1 M END > ZINC03832140 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -2.80877 > 0.00011815 > 1 $$$$ ZINC03832156 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 7.2521 -0.2087 -0.3130 C 0 0 0 0 0 0 5.1825 -0.0723 1.0178 C 0 0 0 0 0 0 3.6857 0.3010 1.0145 C 0 0 0 0 0 0 2.9008 -0.4785 -0.0569 C 0 0 0 0 0 0 3.5800 -0.3106 -1.4287 C 0 0 0 0 0 0 5.0788 -0.6720 -1.3780 C 0 0 0 0 0 0 1.4513 -0.0937 -0.0912 C 0 0 0 0 0 0 0.4766 -0.9694 0.1603 N 0 0 0 0 0 0 -0.8104 -0.4137 0.0847 C 0 0 0 0 0 0 -0.7775 0.9242 -0.2587 C 0 0 0 0 0 0 0.8547 1.5152 -0.4577 S 0 0 0 0 0 0 -1.8741 1.8609 -0.4930 C 0 0 0 0 0 0 -2.9810 1.5055 -1.2873 C 0 0 0 0 0 0 -4.0130 2.4398 -1.4827 C 0 0 0 0 0 0 -3.9951 3.6722 -0.9445 N 0 0 0 0 0 0 -2.9409 4.0183 -0.1853 C 0 0 0 0 0 0 -1.8613 3.1535 0.0672 C 0 0 0 0 0 0 -1.9632 -1.2759 0.3755 C 0 0 0 0 0 0 -3.0654 -0.7855 1.1117 C 0 0 0 0 0 0 -4.1705 -1.6164 1.3839 C 0 0 0 0 0 0 -4.1821 -2.9463 0.9256 C 0 0 0 0 0 0 -3.0885 -3.4455 0.1951 C 0 0 0 0 0 0 -1.9837 -2.6143 -0.0781 C 0 0 0 0 0 0 -5.2421 -3.7444 1.1874 F 0 0 0 0 0 0 3.0054 -1.8427 0.2803 O 0 0 0 0 0 0 5.8009 0.0952 -0.3262 N 0 3 0 0 0 0 7.4357 -1.2546 -0.0591 H 0 0 0 0 0 0 7.7016 -0.0156 -1.2885 H 0 0 0 0 0 0 7.7755 0.4114 0.4167 H 0 0 0 0 0 0 5.3042 -1.1058 1.3497 H 0 0 0 0 0 0 5.7067 0.5476 1.7469 H 0 0 0 0 0 0 3.2565 0.1129 2.0008 H 0 0 0 0 0 0 3.5798 1.3734 0.8436 H 0 0 0 0 0 0 3.0759 -0.9318 -2.1720 H 0 0 0 0 0 0 3.4661 0.7180 -1.7744 H 0 0 0 0 0 0 5.5291 -0.4786 -2.3530 H 0 0 0 0 0 0 5.1940 -1.7425 -1.1935 H 0 0 0 0 0 0 -3.0527 0.5304 -1.7467 H 0 0 0 0 0 0 -4.8728 2.1901 -2.0868 H 0 0 0 0 0 0 -2.9571 5.0131 0.2351 H 0 0 0 0 0 0 -1.0474 3.4891 0.6916 H 0 0 0 0 0 0 -3.0712 0.2322 1.4744 H 0 0 0 0 0 0 -5.0125 -1.2381 1.9452 H 0 0 0 0 0 0 -3.1033 -4.4676 -0.1540 H 0 0 0 0 0 0 -1.1511 -3.0082 -0.6421 H 0 0 0 0 0 0 2.1027 -2.1344 0.4123 H 0 0 0 0 0 0 5.7236 1.0740 -0.5680 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 26 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M CHG 1 26 1 M END > ZINC03832156 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -3.4479 > 5.90755e-05 > 1 $$$$ ZINC03832165 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.1657 -2.3886 -0.7389 C 0 0 0 0 0 0 -3.2913 -3.2310 -0.6440 C 0 0 0 0 0 0 -4.3492 -2.8999 0.2235 C 0 0 0 0 0 0 -4.2833 -1.7263 0.9977 C 0 0 0 0 0 0 -3.1592 -0.8819 0.9060 C 0 0 0 0 0 0 -2.0974 -1.2107 0.0351 C 0 0 0 0 0 0 -0.9138 -0.3417 -0.0796 C 0 0 0 0 0 0 -0.8294 1.0037 -0.0651 C 0 0 0 0 0 0 0.5936 1.3397 -0.0604 C 0 0 0 0 0 0 1.1057 2.4587 -0.0857 O 0 0 0 0 0 0 1.2567 0.1630 -0.0076 N 0 0 0 0 0 0 0.3468 -0.8707 -0.0347 N 0 0 0 0 0 0 2.6614 -0.0852 0.0034 C 0 0 0 0 0 0 3.1644 -1.2832 -0.5578 C 0 0 0 0 0 0 4.5461 -1.5574 -0.5394 C 0 0 0 0 0 0 5.4397 -0.6411 0.0447 C 0 0 0 0 0 0 4.9507 0.5501 0.6111 C 0 0 0 0 0 0 3.5695 0.8266 0.5933 C 0 0 0 0 0 0 7.1301 -0.9796 0.0682 Cl 0 0 0 0 0 0 -1.9464 1.9726 -0.1592 C 0 0 0 0 0 0 -3.0421 1.7390 -1.0159 C 0 0 0 0 0 0 -4.0903 2.6739 -1.0466 C 0 0 0 0 0 0 -4.1055 3.7873 -0.2906 N 0 0 0 0 0 0 -3.0586 4.0139 0.5249 C 0 0 0 0 0 0 -1.9658 3.1377 0.6328 C 0 0 0 0 0 0 -5.4288 -3.7103 0.3131 F 0 0 0 0 0 0 -1.3624 -2.6449 -1.4145 H 0 0 0 0 0 0 -3.3500 -4.1313 -1.2375 H 0 0 0 0 0 0 -5.0983 -1.4765 1.6609 H 0 0 0 0 0 0 -3.1198 0.0155 1.5066 H 0 0 0 0 0 0 0.5132 -1.6600 0.5743 H 0 0 0 0 0 0 2.4989 -1.9953 -1.0230 H 0 0 0 0 0 0 4.9241 -2.4699 -0.9766 H 0 0 0 0 0 0 5.6366 1.2534 1.0602 H 0 0 0 0 0 0 3.2201 1.7457 1.0410 H 0 0 0 0 0 0 -3.0856 0.8620 -1.6447 H 0 0 0 0 0 0 -4.9417 2.5206 -1.6930 H 0 0 0 0 0 0 -3.0963 4.9176 1.1151 H 0 0 0 0 0 0 -1.1517 3.3717 1.3038 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03832165 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 15.8364 > 0.000123095 > 1 $$$$ ZINC03815680 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.9355 0.8021 0.5502 C 0 0 0 0 0 0 -3.5376 0.9489 0.4717 C 0 0 0 0 0 0 -2.7140 -0.1531 0.1548 C 0 0 0 0 0 0 -3.3112 -1.4122 -0.0775 C 0 0 0 0 0 0 -4.7111 -1.5624 -0.0055 C 0 0 0 0 0 0 -5.5287 -0.4544 0.3065 C 0 0 0 0 0 0 -7.0341 -0.6026 0.3622 C 0 0 0 0 0 0 -1.2634 0.0223 0.0803 C 0 0 0 0 0 0 -0.6671 1.2042 -0.0388 N 0 0 0 0 0 0 0.7135 0.9632 -0.0774 C 0 0 0 0 0 0 0.9057 -0.4018 0.0353 C 0 0 0 0 0 0 -0.3556 -0.9578 0.1236 N 0 0 0 0 0 0 2.0843 -1.2574 0.1016 C 0 0 0 0 0 0 3.1474 -0.9434 0.9771 C 0 0 0 0 0 0 4.2834 -1.7732 1.0503 C 0 0 0 0 0 0 4.3659 -2.9271 0.2507 C 0 0 0 0 0 0 3.3117 -3.2498 -0.6227 C 0 0 0 0 0 0 2.1752 -2.4204 -0.6960 C 0 0 0 0 0 0 5.4557 -3.7259 0.3211 F 0 0 0 0 0 0 1.6577 2.0799 -0.2273 C 0 0 0 0 0 0 1.2970 3.3788 0.1827 C 0 0 0 0 0 0 2.2208 4.4232 0.0228 C 0 0 0 0 0 0 3.4440 4.2459 -0.5080 N 0 0 0 0 0 0 3.7905 3.0077 -0.9044 C 0 0 0 0 0 0 2.9367 1.8993 -0.7877 C 0 0 0 0 0 0 -7.6055 -0.2366 -0.9437 N 0 3 0 0 0 0 -5.5330 1.6664 0.8062 H 0 0 0 0 0 0 -3.0877 1.9151 0.6607 H 0 0 0 0 0 0 -2.6998 -2.2695 -0.3209 H 0 0 0 0 0 0 -5.1399 -2.5389 -0.1858 H 0 0 0 0 0 0 -7.3038 -1.6294 0.6165 H 0 0 0 0 0 0 -7.4433 0.0393 1.1449 H 0 0 0 0 0 0 -0.5383 -1.9393 0.2534 H 0 0 0 0 0 0 3.1009 -0.0611 1.6003 H 0 0 0 0 0 0 5.0953 -1.5285 1.7195 H 0 0 0 0 0 0 3.3841 -4.1348 -1.2375 H 0 0 0 0 0 0 1.3824 -2.6793 -1.3825 H 0 0 0 0 0 0 0.3260 3.5728 0.6132 H 0 0 0 0 0 0 1.9708 5.4282 0.3293 H 0 0 0 0 0 0 4.7771 2.8973 -1.3298 H 0 0 0 0 0 0 3.2676 0.9298 -1.1301 H 0 0 0 0 0 0 -7.2217 -0.8433 -1.6540 H 0 0 0 0 0 0 -8.6114 -0.3229 -0.9251 H 0 0 0 0 0 0 -7.3477 0.7160 -1.1591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M CHG 1 26 1 M END > ZINC03815680 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -21.9715 > 0.000128912 > 1 $$$$ ZINC03815759 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.6004 -1.4107 0.1531 C 0 0 0 0 0 0 -6.9378 -0.1619 0.0208 O 0 0 0 0 0 0 -5.5605 -0.1521 0.0183 C 0 0 0 0 0 0 -4.9323 1.1016 -0.1094 C 0 0 0 0 0 0 -3.5282 1.2076 -0.1214 C 0 0 0 0 0 0 -2.7216 0.0553 -0.0053 C 0 0 0 0 0 0 -3.3473 -1.2052 0.1225 C 0 0 0 0 0 0 -4.7528 -1.3100 0.1349 C 0 0 0 0 0 0 -1.2630 0.1754 -0.0228 C 0 0 0 0 0 0 -0.6031 1.3308 -0.0382 N 0 0 0 0 0 0 0.7634 1.0231 -0.0513 C 0 0 0 0 0 0 0.8858 -0.3543 -0.0326 C 0 0 0 0 0 0 -0.4037 -0.8486 -0.0240 N 0 0 0 0 0 0 2.0199 -1.2712 0.0048 C 0 0 0 0 0 0 3.0696 -1.0738 0.9289 C 0 0 0 0 0 0 4.1615 -1.9626 0.9726 C 0 0 0 0 0 0 4.2123 -3.0601 0.0945 C 0 0 0 0 0 0 3.1702 -3.2675 -0.8272 C 0 0 0 0 0 0 2.0779 -2.3787 -0.8709 C 0 0 0 0 0 0 5.2609 -3.9149 0.1360 F 0 0 0 0 0 0 1.7647 2.0987 -0.0892 C 0 0 0 0 0 0 1.4530 3.3818 0.4023 C 0 0 0 0 0 0 2.4303 4.3871 0.3502 C 0 0 0 0 0 0 3.6646 4.1868 -0.1480 N 0 0 0 0 0 0 3.9630 2.9641 -0.6242 C 0 0 0 0 0 0 3.0537 1.8947 -0.6181 C 0 0 0 0 0 0 -7.3574 -2.0805 -0.6728 H 0 0 0 0 0 0 -7.3524 -1.8955 1.0983 H 0 0 0 0 0 0 -8.6782 -1.2489 0.1393 H 0 0 0 0 0 0 -5.5363 1.9927 -0.1992 H 0 0 0 0 0 0 -3.0701 2.1814 -0.2211 H 0 0 0 0 0 0 -2.7609 -2.1058 0.2166 H 0 0 0 0 0 0 -5.1886 -2.2920 0.2360 H 0 0 0 0 0 0 -0.6484 -1.8242 0.0053 H 0 0 0 0 0 0 3.0442 -0.2363 1.6123 H 0 0 0 0 0 0 4.9627 -1.8064 1.6796 H 0 0 0 0 0 0 3.2157 -4.1097 -1.5016 H 0 0 0 0 0 0 1.2922 -2.5478 -1.5931 H 0 0 0 0 0 0 0.4749 3.5919 0.8101 H 0 0 0 0 0 0 2.2165 5.3789 0.7205 H 0 0 0 0 0 0 4.9580 2.8341 -1.0237 H 0 0 0 0 0 0 3.3472 0.9367 -1.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03815759 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -24.9012 > 0.000166977 > 1 $$$$ ZINC03815725 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -5.0534 0.8769 -0.0521 C 0 0 0 0 0 0 -3.6525 1.0278 -0.0746 C 0 0 0 0 0 0 -2.8060 -0.0992 0.0264 C 0 0 0 0 0 0 -3.3849 -1.3836 0.1502 C 0 0 0 0 0 0 -4.7864 -1.5353 0.1732 C 0 0 0 0 0 0 -5.6239 -0.4058 0.0720 C 0 0 0 0 0 0 -7.0698 -0.5638 0.0957 C 0 0 0 0 0 0 -8.2192 -0.6904 0.1146 N 0 0 0 0 0 0 -1.3523 0.0723 -0.0014 C 0 0 0 0 0 0 -0.7364 1.2513 -0.0285 N 0 0 0 0 0 0 0.6406 0.9948 -0.0489 C 0 0 0 0 0 0 0.8145 -0.3769 -0.0222 C 0 0 0 0 0 0 -0.4555 -0.9191 -0.0016 N 0 0 0 0 0 0 1.9822 -1.2505 0.0136 C 0 0 0 0 0 0 3.0301 -1.0070 0.9287 C 0 0 0 0 0 0 4.1548 -1.8539 0.9710 C 0 0 0 0 0 0 4.2408 -2.9553 0.1005 C 0 0 0 0 0 0 3.2008 -3.2084 -0.8122 C 0 0 0 0 0 0 2.0757 -2.3615 -0.8545 C 0 0 0 0 0 0 5.3209 -3.7699 0.1406 F 0 0 0 0 0 0 1.6009 2.1067 -0.1008 C 0 0 0 0 0 0 1.2453 3.3801 0.3860 C 0 0 0 0 0 0 2.1843 4.4207 0.3204 C 0 0 0 0 0 0 3.4210 4.2634 -0.1868 N 0 0 0 0 0 0 3.7612 3.0499 -0.6584 C 0 0 0 0 0 0 2.8924 1.9475 -0.6389 C 0 0 0 0 0 0 -5.6874 1.7494 -0.1304 H 0 0 0 0 0 0 -3.2258 2.0167 -0.1709 H 0 0 0 0 0 0 -2.7662 -2.2641 0.2323 H 0 0 0 0 0 0 -5.2191 -2.5216 0.2696 H 0 0 0 0 0 0 -0.6614 -1.9035 0.0364 H 0 0 0 0 0 0 2.9784 -0.1660 1.6063 H 0 0 0 0 0 0 4.9546 -1.6627 1.6710 H 0 0 0 0 0 0 3.2734 -4.0534 -1.4808 H 0 0 0 0 0 0 1.2922 -2.5655 -1.5701 H 0 0 0 0 0 0 0.2636 3.5563 0.8009 H 0 0 0 0 0 0 1.9367 5.4060 0.6869 H 0 0 0 0 0 0 4.7572 2.9546 -1.0651 H 0 0 0 0 0 0 3.2184 0.9987 -1.0388 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 3 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03815725 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -20.2579 > 0.000122507 > 1 $$$$ ZINC03832073 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.4473 -2.3240 -0.7044 C 0 0 0 0 0 0 -3.6665 -3.0273 -0.6436 C 0 0 0 0 0 0 -4.6881 -2.5952 0.2221 C 0 0 0 0 0 0 -4.4909 -1.4605 1.0304 C 0 0 0 0 0 0 -3.2724 -0.7559 0.9736 C 0 0 0 0 0 0 -2.2434 -1.1829 0.1035 C 0 0 0 0 0 0 -0.9676 -0.4377 0.0261 C 0 0 0 0 0 0 -0.7939 0.8977 0.0501 C 0 0 0 0 0 0 0.5436 1.1766 0.0280 N 0 0 0 0 0 0 1.2410 -0.0106 -0.0030 N 0 0 0 0 0 0 0.3637 -1.0378 0.0331 C 0 0 0 0 0 0 0.6459 -2.2352 0.0523 O 0 0 0 0 0 0 2.6673 -0.0359 0.0026 C 0 0 0 0 0 0 3.3906 -1.1046 -0.5794 C 0 0 0 0 0 0 4.7993 -1.0983 -0.5807 C 0 0 0 0 0 0 5.5010 -0.0234 -0.0053 C 0 0 0 0 0 0 4.7930 1.0469 0.5712 C 0 0 0 0 0 0 3.3842 1.0429 0.5730 C 0 0 0 0 0 0 7.2251 -0.0154 -0.0085 Cl 0 0 0 0 0 0 -1.7816 1.9799 -0.0728 C 0 0 0 0 0 0 -2.9047 1.8637 -0.9094 C 0 0 0 0 0 0 -3.8020 2.9421 -0.9792 C 0 0 0 0 0 0 -3.6319 4.0849 -0.2873 N 0 0 0 0 0 0 -2.5520 4.1924 0.5095 C 0 0 0 0 0 0 -1.5954 3.1724 0.6473 C 0 0 0 0 0 0 -5.8598 -3.2699 0.2769 F 0 0 0 0 0 0 -1.6698 -2.6695 -1.3710 H 0 0 0 0 0 0 -3.8209 -3.9012 -1.2588 H 0 0 0 0 0 0 -5.2775 -1.1343 1.6945 H 0 0 0 0 0 0 -3.1343 0.1110 1.6034 H 0 0 0 0 0 0 0.8554 1.9296 -0.5691 H 0 0 0 0 0 0 2.8767 -1.9395 -1.0337 H 0 0 0 0 0 0 5.3428 -1.9198 -1.0240 H 0 0 0 0 0 0 5.3338 1.8697 1.0153 H 0 0 0 0 0 0 2.8625 1.8692 1.0328 H 0 0 0 0 0 0 -3.0861 0.9703 -1.4888 H 0 0 0 0 0 0 -4.6773 2.8871 -1.6097 H 0 0 0 0 0 0 -2.4465 5.1197 1.0531 H 0 0 0 0 0 0 -0.7509 3.3047 1.3073 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03832073 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -7.86894 > 9.41924e-05 > 1 $$$$ ZINC03832054 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.3984 3.5866 -0.0392 C 0 0 0 0 0 0 -3.2980 3.6895 0.8327 C 0 0 0 0 0 0 -2.3152 2.6804 0.8494 C 0 0 0 0 0 0 -2.4226 1.5583 -0.0012 C 0 0 0 0 0 0 -3.5279 1.4670 -0.8741 C 0 0 0 0 0 0 -4.5129 2.4736 -0.8935 C 0 0 0 0 0 0 -1.4002 0.5176 0.0111 C 0 0 0 0 0 0 -1.4229 -0.8553 0.0050 C 0 0 0 0 0 0 -0.0770 -1.3300 -0.0204 C 0 0 0 0 0 0 0.7512 -0.2402 -0.0263 C 0 0 0 0 0 0 -0.0661 0.8715 -0.0020 N 0 0 0 0 0 0 2.2051 -0.1034 -0.0375 C 0 0 0 0 0 0 3.0193 -1.1702 0.4011 C 0 0 0 0 0 0 4.4236 -1.0483 0.4083 C 0 0 0 0 0 0 5.0433 0.1427 -0.0256 C 0 0 0 0 0 0 4.2326 1.2077 -0.4709 C 0 0 0 0 0 0 2.8287 1.0871 -0.4776 C 0 0 0 0 0 0 6.5428 0.2759 -0.0145 C 0 0 0 0 0 0 7.2288 -0.6921 0.3839 O 0 0 0 0 0 0 -2.6176 -1.7202 0.0283 C 0 0 0 0 0 0 -3.7685 -1.3901 0.7700 C 0 0 0 0 0 0 -4.8714 -2.2588 0.7551 C 0 0 0 0 0 0 -4.8922 -3.4125 0.0623 N 0 0 0 0 0 0 -3.7908 -3.7387 -0.6395 C 0 0 0 0 0 0 -2.6408 -2.9339 -0.6855 C 0 0 0 0 0 0 7.0515 1.3518 -0.4026 O 0 5 0 0 0 0 -5.1525 4.3601 -0.0533 H 0 0 0 0 0 0 -3.2066 4.5415 1.4907 H 0 0 0 0 0 0 -1.4793 2.7648 1.5290 H 0 0 0 0 0 0 -3.6200 0.6168 -1.5349 H 0 0 0 0 0 0 -5.3542 2.3904 -1.5659 H 0 0 0 0 0 0 0.2491 -2.3593 -0.0287 H 0 0 0 0 0 0 0.2779 1.8199 -0.0036 H 0 0 0 0 0 0 2.5736 -2.0905 0.7454 H 0 0 0 0 0 0 5.0440 -1.8652 0.7490 H 0 0 0 0 0 0 4.7076 2.1178 -0.8089 H 0 0 0 0 0 0 2.2455 1.9197 -0.8368 H 0 0 0 0 0 0 -3.8067 -0.4795 1.3492 H 0 0 0 0 0 0 -5.7626 -2.0200 1.3163 H 0 0 0 0 0 0 -3.8281 -4.6703 -1.1846 H 0 0 0 0 0 0 -1.7873 -3.2437 -1.2700 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M CHG 1 26 -1 M END > ZINC03832054 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -29.6512 > 8.90867e-05 > 1 $$$$ ZINC03815776 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.7352 -1.9933 -0.1082 C 0 0 0 0 0 0 3.3072 -0.7426 -1.4076 S 0 0 2 0 0 0 4.4643 -0.7358 -2.4086 O 0 0 0 0 0 0 3.5553 0.7256 -0.3434 C 0 0 0 0 0 0 4.8479 1.2826 -0.2743 C 0 0 0 0 0 0 5.0805 2.4234 0.5173 C 0 0 0 0 0 0 4.0201 3.0078 1.2364 C 0 0 0 0 0 0 2.7268 2.4525 1.1639 C 0 0 0 0 0 0 2.4826 1.3052 0.3771 C 0 0 0 0 0 0 1.1301 0.7648 0.3206 C 0 0 0 0 0 0 0.8043 -0.4972 0.5836 N 0 0 0 0 0 0 -0.5851 -0.5946 0.4291 C 0 0 0 0 0 0 -1.0603 0.6524 0.0633 C 0 0 0 0 0 0 0.0446 1.4803 0.0176 N 0 0 0 0 0 0 -2.3803 1.1738 -0.2733 C 0 0 0 0 0 0 -3.2179 0.4761 -1.1715 C 0 0 0 0 0 0 -4.4898 0.9815 -1.5041 C 0 0 0 0 0 0 -4.9355 2.1924 -0.9445 C 0 0 0 0 0 0 -4.1074 2.8971 -0.0522 C 0 0 0 0 0 0 -2.8351 2.3918 0.2805 C 0 0 0 0 0 0 -6.1576 2.6787 -1.2632 F 0 0 0 0 0 0 -1.2660 -1.8755 0.6638 C 0 0 0 0 0 0 -2.6149 -1.9363 1.0622 C 0 0 0 0 0 0 -3.2062 -3.1923 1.2700 C 0 0 0 0 0 0 -2.5437 -4.3525 1.1088 N 0 0 0 0 0 0 -1.2522 -4.2973 0.7349 C 0 0 0 0 0 0 -0.5732 -3.0917 0.5012 C 0 0 0 0 0 0 3.5847 -1.5884 0.8925 H 0 0 0 0 0 0 4.7765 -2.2969 -0.2108 H 0 0 0 0 0 0 3.1026 -2.8729 -0.2200 H 0 0 0 0 0 0 5.6559 0.8358 -0.8371 H 0 0 0 0 0 0 6.0721 2.8502 0.5688 H 0 0 0 0 0 0 4.2007 3.8826 1.8450 H 0 0 0 0 0 0 1.9231 2.9043 1.7270 H 0 0 0 0 0 0 0.0359 2.4520 -0.2500 H 0 0 0 0 0 0 -2.8897 -0.4545 -1.6135 H 0 0 0 0 0 0 -5.1273 0.4436 -2.1901 H 0 0 0 0 0 0 -4.4554 3.8252 0.3766 H 0 0 0 0 0 0 -2.2179 2.9426 0.9755 H 0 0 0 0 0 0 -3.1942 -1.0372 1.2134 H 0 0 0 0 0 0 -4.2395 -3.2674 1.5754 H 0 0 0 0 0 0 -0.7450 -5.2435 0.6171 H 0 0 0 0 0 0 0.4645 -3.0995 0.2037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03815776 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -31.7362 > 0.000100242 > 1 $$$$ ZINC03815705 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.2269 1.1172 -0.0668 C 0 0 0 0 0 0 -4.6303 0.9907 -0.0461 C 0 0 0 0 0 0 -5.2379 -0.2814 0.0606 C 0 0 0 0 0 0 -4.4077 -1.4233 0.1460 C 0 0 0 0 0 0 -3.0036 -1.2981 0.1251 C 0 0 0 0 0 0 -2.4005 -0.0246 0.0187 C 0 0 0 0 0 0 -0.9438 0.1209 -0.0064 C 0 0 0 0 0 0 -0.3077 1.2890 -0.0289 N 0 0 0 0 0 0 1.0648 1.0088 -0.0480 C 0 0 0 0 0 0 1.2148 -0.3658 -0.0251 C 0 0 0 0 0 0 -0.0645 -0.8861 -0.0081 N 0 0 0 0 0 0 2.3670 -1.2596 0.0101 C 0 0 0 0 0 0 3.4174 -1.0370 0.9278 C 0 0 0 0 0 0 4.5272 -1.9035 0.9695 C 0 0 0 0 0 0 4.5956 -3.0036 0.0959 C 0 0 0 0 0 0 3.5531 -3.2359 -0.8194 C 0 0 0 0 0 0 2.4429 -2.3695 -0.8611 C 0 0 0 0 0 0 5.6614 -3.8369 0.1354 F 0 0 0 0 0 0 2.0442 2.1040 -0.0951 C 0 0 0 0 0 0 1.7099 3.3821 0.3946 C 0 0 0 0 0 0 2.6668 4.4064 0.3335 C 0 0 0 0 0 0 3.9016 4.2290 -0.1719 N 0 0 0 0 0 0 4.2216 3.0111 -0.6462 C 0 0 0 0 0 0 3.3338 1.9240 -0.6313 C 0 0 0 0 0 0 -6.7096 -0.4154 0.0826 N 0 3 0 0 0 0 -7.3856 0.6054 0.0077 O 0 0 0 0 0 0 -7.1854 -1.5427 0.1743 O 0 5 0 0 0 0 -2.7835 2.1000 -0.1497 H 0 0 0 0 0 0 -5.2428 1.8788 -0.1128 H 0 0 0 0 0 0 -4.8520 -2.4052 0.2290 H 0 0 0 0 0 0 -2.4021 -2.1916 0.1948 H 0 0 0 0 0 0 -0.2867 -1.8671 0.0272 H 0 0 0 0 0 0 3.3791 -0.1973 1.6079 H 0 0 0 0 0 0 5.3289 -1.7282 1.6716 H 0 0 0 0 0 0 3.6122 -4.0800 -1.4904 H 0 0 0 0 0 0 1.6574 -2.5578 -1.5788 H 0 0 0 0 0 0 0.7306 3.5743 0.8081 H 0 0 0 0 0 0 2.4357 5.3949 0.7022 H 0 0 0 0 0 0 5.2166 2.8997 -1.0514 H 0 0 0 0 0 0 3.6441 0.9707 -1.0331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03815705 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -16.291 > 7.39374e-05 > 1 $$$$ ZINC03815700 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.9227 -0.4935 -1.6083 C 0 0 0 0 0 0 6.7394 0.0901 0.1413 S 0 0 2 0 0 0 7.1069 -1.0970 1.0332 O 0 0 0 0 0 0 4.9178 0.1534 0.1196 C 0 0 0 0 0 0 4.2651 1.3654 -0.1736 C 0 0 0 0 0 0 2.8562 1.4076 -0.2000 C 0 0 0 0 0 0 2.0998 0.2412 0.0634 C 0 0 0 0 0 0 2.7717 -0.9666 0.3594 C 0 0 0 0 0 0 4.1795 -1.0134 0.3899 C 0 0 0 0 0 0 0.6374 0.2765 0.0449 C 0 0 0 0 0 0 -0.1111 1.3840 0.0725 N 0 0 0 0 0 0 -1.4454 1.0284 0.0315 C 0 0 0 0 0 0 -1.4698 -0.3499 -0.0008 C 0 0 0 0 0 0 -0.1438 -0.8017 -0.0018 N 0 0 0 0 0 0 -2.5890 -1.2994 -0.0158 C 0 0 0 0 0 0 -3.8136 -0.9904 0.6144 C 0 0 0 0 0 0 -4.8833 -1.9078 0.5882 C 0 0 0 0 0 0 -4.7328 -3.1443 -0.0666 C 0 0 0 0 0 0 -3.5139 -3.4648 -0.6924 C 0 0 0 0 0 0 -2.4468 -2.5446 -0.6646 C 0 0 0 0 0 0 -5.7589 -4.0244 -0.0932 F 0 0 0 0 0 0 -2.4855 2.0445 0.0086 C 0 0 0 0 0 0 -3.5544 1.9643 -0.8995 C 0 0 0 0 0 0 -4.5295 2.9757 -0.8903 C 0 0 0 0 0 0 -4.4952 4.0221 -0.0441 N 0 0 0 0 0 0 -3.4686 4.0992 0.8234 C 0 0 0 0 0 0 -2.4408 3.1426 0.8844 C 0 0 0 0 0 0 7.0335 -1.5775 -1.6266 H 0 0 0 0 0 0 6.0543 -0.2228 -2.2086 H 0 0 0 0 0 0 7.8086 -0.0473 -2.0587 H 0 0 0 0 0 0 4.8405 2.2565 -0.3771 H 0 0 0 0 0 0 2.3633 2.3391 -0.4324 H 0 0 0 0 0 0 2.2009 -1.8603 0.5686 H 0 0 0 0 0 0 4.6931 -1.9356 0.6233 H 0 0 0 0 0 0 0.2367 2.3280 0.1050 H 0 0 0 0 0 0 -3.9297 -0.0480 1.1271 H 0 0 0 0 0 0 -5.8183 -1.6669 1.0720 H 0 0 0 0 0 0 -3.3984 -4.4156 -1.1910 H 0 0 0 0 0 0 -1.5083 -2.7867 -1.1411 H 0 0 0 0 0 0 -3.6199 1.1504 -1.6058 H 0 0 0 0 0 0 -5.3596 2.9426 -1.5805 H 0 0 0 0 0 0 -3.4666 4.9483 1.4908 H 0 0 0 0 0 0 -1.6467 3.2454 1.6084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03815700 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -48.0718 > 4.32868e-05 > 1 $$$$ ZINC03995359 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.9825 0.3336 -1.5001 C 0 0 0 0 0 0 6.6735 0.7398 0.2817 S 0 0 2 0 0 0 7.2020 -0.4445 1.0925 O 0 0 0 0 0 0 4.8652 0.5220 0.2068 C 0 0 0 0 0 0 4.0341 1.6402 0.0089 C 0 0 0 0 0 0 2.6365 1.4657 -0.0536 C 0 0 0 0 0 0 2.0689 0.1760 0.0794 C 0 0 0 0 0 0 2.9191 -0.9358 0.2797 C 0 0 0 0 0 0 4.3160 -0.7656 0.3457 C 0 0 0 0 0 0 0.6194 -0.0148 0.0235 C 0 0 0 0 0 0 0.0206 -1.1975 -0.0883 N 0 0 0 0 0 0 -1.3595 -0.9583 -0.1052 C 0 0 0 0 0 0 -1.5527 0.4061 0.0130 C 0 0 0 0 0 0 -0.2907 0.9625 0.0828 N 0 0 0 0 0 0 -2.7329 1.2594 0.0980 C 0 0 0 0 0 0 -3.7835 0.9410 0.9867 C 0 0 0 0 0 0 -4.9203 1.7678 1.0766 C 0 0 0 0 0 0 -5.0157 2.9237 0.2810 C 0 0 0 0 0 0 -3.9731 3.2515 -0.6045 C 0 0 0 0 0 0 -2.8360 2.4247 -0.6944 C 0 0 0 0 0 0 -6.1075 3.7190 0.3668 F 0 0 0 0 0 0 -2.3037 -2.0769 -0.2417 C 0 0 0 0 0 0 -1.9336 -3.3763 0.1578 C 0 0 0 0 0 0 -2.8572 -4.4225 0.0126 C 0 0 0 0 0 0 -4.0927 -4.2470 -0.4919 N 0 0 0 0 0 0 -4.4468 -3.0082 -0.8800 C 0 0 0 0 0 0 -3.5938 -1.8982 -0.7772 C 0 0 0 0 0 0 7.2599 -0.7158 -1.5974 H 0 0 0 0 0 0 6.0961 0.5166 -2.1072 H 0 0 0 0 0 0 7.7987 0.9440 -1.8849 H 0 0 0 0 0 0 4.4658 2.6253 -0.0926 H 0 0 0 0 0 0 2.0105 2.3308 -0.2099 H 0 0 0 0 0 0 2.4988 -1.9259 0.3886 H 0 0 0 0 0 0 4.9658 -1.6146 0.5076 H 0 0 0 0 0 0 -0.0972 1.9422 0.2076 H 0 0 0 0 0 0 -3.7243 0.0574 1.6070 H 0 0 0 0 0 0 -5.7220 1.5192 1.7562 H 0 0 0 0 0 0 -4.0530 4.1383 -1.2155 H 0 0 0 0 0 0 -2.0502 2.6866 -1.3883 H 0 0 0 0 0 0 -0.9521 -3.5676 0.5666 H 0 0 0 0 0 0 -2.5981 -5.4275 0.3112 H 0 0 0 0 0 0 -5.4413 -2.8983 -1.2866 H 0 0 0 0 0 0 -3.9305 -0.9283 -1.1122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03995359 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -29.5767 > 8.69976e-05 > 1 $$$$ ZINC03794516 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.2796 -0.2868 -1.4475 C 0 0 0 0 0 0 7.0013 0.1309 0.3367 S 0 0 2 0 0 0 7.3492 -1.1274 1.1338 O 0 0 0 0 0 0 5.1819 0.1684 0.2308 C 0 0 0 0 0 0 4.5210 1.3907 0.0067 C 0 0 0 0 0 0 3.1145 1.4139 -0.0855 C 0 0 0 0 0 0 2.3685 0.2185 0.0438 C 0 0 0 0 0 0 3.0485 -0.9995 0.2722 C 0 0 0 0 0 0 4.4539 -1.0277 0.3677 C 0 0 0 0 0 0 0.9082 0.2331 -0.0441 C 0 0 0 0 0 0 0.1388 1.3245 0.0238 N 0 0 0 0 0 0 -1.1852 0.9530 -0.1077 C 0 0 0 0 0 0 -1.1826 -0.4197 -0.2372 C 0 0 0 0 0 0 0.1499 -0.8506 -0.2046 N 0 0 0 0 0 0 -2.2831 -1.3827 -0.3730 C 0 0 0 0 0 0 -2.0855 -2.5790 -1.0954 C 0 0 0 0 0 0 -3.1323 -3.5111 -1.2419 C 0 0 0 0 0 0 -4.3884 -3.2496 -0.6614 C 0 0 0 0 0 0 -4.5910 -2.0610 0.0659 C 0 0 0 0 0 0 -3.5422 -1.1338 0.2111 C 0 0 0 0 0 0 -6.1283 -1.7414 0.7791 Cl 0 0 0 0 0 0 -2.2414 1.9528 -0.1103 C 0 0 0 0 0 0 -3.2675 1.9181 -1.0692 C 0 0 0 0 0 0 -4.2605 2.9116 -1.0362 C 0 0 0 0 0 0 -4.2807 3.9005 -0.1231 N 0 0 0 0 0 0 -3.2958 3.9333 0.7940 C 0 0 0 0 0 0 -2.2550 2.9900 0.8379 C 0 0 0 0 0 0 7.4138 -1.3625 -1.5586 H 0 0 0 0 0 0 6.4351 0.0233 -2.0628 H 0 0 0 0 0 0 8.1763 0.2134 -1.8115 H 0 0 0 0 0 0 5.0885 2.3042 -0.0942 H 0 0 0 0 0 0 2.6159 2.3540 -0.2641 H 0 0 0 0 0 0 2.4855 -1.9161 0.3790 H 0 0 0 0 0 0 4.9731 -1.9584 0.5493 H 0 0 0 0 0 0 0.4670 2.2692 0.1394 H 0 0 0 0 0 0 -1.1185 -2.7736 -1.5367 H 0 0 0 0 0 0 -2.9689 -4.4234 -1.7970 H 0 0 0 0 0 0 -5.1961 -3.9600 -0.7693 H 0 0 0 0 0 0 -3.7033 -0.2307 0.7789 H 0 0 0 0 0 0 -3.2879 1.1532 -1.8307 H 0 0 0 0 0 0 -5.0588 2.9126 -1.7636 H 0 0 0 0 0 0 -3.3384 4.7356 1.5158 H 0 0 0 0 0 0 -1.4965 3.0553 1.6031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03794516 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -46.6525 > 6.31159e-05 > 1 $$$$ ZINC03815770 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.2768 1.1125 -0.0881 C 0 0 0 0 0 0 -4.6785 0.9606 -0.0729 C 0 0 0 0 0 0 -5.2610 -0.3189 0.0558 C 0 0 0 0 0 0 -4.4183 -1.4446 0.1710 C 0 0 0 0 0 0 -3.0174 -1.2974 0.1561 C 0 0 0 0 0 0 -2.4346 -0.0156 0.0255 C 0 0 0 0 0 0 -0.9811 0.1425 0.0004 C 0 0 0 0 0 0 -0.3387 1.3093 -0.0225 N 0 0 0 0 0 0 1.0310 1.0221 -0.0432 C 0 0 0 0 0 0 1.1769 -0.3531 -0.0208 C 0 0 0 0 0 0 -0.1049 -0.8665 -0.0026 N 0 0 0 0 0 0 2.3283 -1.2502 0.0110 C 0 0 0 0 0 0 3.3895 -1.0219 0.9145 C 0 0 0 0 0 0 4.4978 -1.8905 0.9513 C 0 0 0 0 0 0 4.5533 -2.9990 0.0873 C 0 0 0 0 0 0 3.4987 -3.2384 -0.8123 C 0 0 0 0 0 0 2.3904 -2.3695 -0.8490 C 0 0 0 0 0 0 5.6192 -3.8333 0.1212 F 0 0 0 0 0 0 2.0140 2.1139 -0.0913 C 0 0 0 0 0 0 1.6884 3.3910 0.4064 C 0 0 0 0 0 0 2.6479 4.4122 0.3450 C 0 0 0 0 0 0 3.8811 4.2336 -0.1661 N 0 0 0 0 0 0 4.1914 3.0165 -0.6496 C 0 0 0 0 0 0 3.3002 1.9325 -0.6356 C 0 0 0 0 0 0 -6.7571 -0.4835 0.0699 C 0 0 0 0 0 0 -7.4745 0.5363 -0.0333 O 0 0 0 0 0 0 -7.2297 -1.6369 0.1834 O 0 5 0 0 0 0 -2.8528 2.1004 -0.1896 H 0 0 0 0 0 0 -5.3249 1.8226 -0.1607 H 0 0 0 0 0 0 -4.8676 -2.4229 0.2711 H 0 0 0 0 0 0 -2.4100 -2.1829 0.2490 H 0 0 0 0 0 0 -0.3478 -1.8426 0.0309 H 0 0 0 0 0 0 3.3580 -0.1762 1.5874 H 0 0 0 0 0 0 5.3070 -1.7102 1.6430 H 0 0 0 0 0 0 3.5447 -4.0898 -1.4748 H 0 0 0 0 0 0 1.5926 -2.5629 -1.5522 H 0 0 0 0 0 0 0.7098 3.5824 0.8236 H 0 0 0 0 0 0 2.4212 5.3995 0.7196 H 0 0 0 0 0 0 5.1834 2.9029 -1.0612 H 0 0 0 0 0 0 3.6014 0.9797 -1.0451 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03815770 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -30.2318 > 0.00013935 > 1 $$$$ ZINC04617912 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.6013 -1.8903 -1.2119 C 0 0 0 0 0 0 -5.6065 -1.2325 0.5211 S 0 0 2 0 0 0 -6.9876 -0.6131 0.7438 O 0 0 0 0 0 0 -4.4788 0.1608 0.1912 C 0 0 0 0 0 0 -5.0064 1.4378 -0.0761 C 0 0 0 0 0 0 -4.1298 2.5086 -0.3368 C 0 0 0 0 0 0 -2.7354 2.2976 -0.3292 C 0 0 0 0 0 0 -2.2049 1.0138 -0.0605 C 0 0 0 0 0 0 -3.0883 -0.0556 0.2035 C 0 0 0 0 0 0 -0.7613 0.7839 -0.0442 C 0 0 0 0 0 0 0.1756 1.7373 -0.0291 N 0 0 0 0 0 0 1.4229 1.1440 -0.0253 C 0 0 0 0 0 0 1.1962 -0.2161 -0.0185 C 0 0 0 0 0 0 -0.1898 -0.4202 -0.0411 N 0 0 0 0 0 0 2.1259 -1.3511 0.0219 C 0 0 0 0 0 0 1.7803 -2.5662 -0.6067 C 0 0 0 0 0 0 2.6644 -3.6635 -0.5811 C 0 0 0 0 0 0 3.9024 -3.5514 0.0785 C 0 0 0 0 0 0 4.2545 -2.3458 0.7133 C 0 0 0 0 0 0 3.3674 -1.2508 0.6859 C 0 0 0 0 0 0 4.7530 -4.6021 0.1035 F 0 0 0 0 0 0 2.6316 1.9525 -0.0494 C 0 0 0 0 0 0 3.6889 1.6461 -0.9222 C 0 0 0 0 0 0 4.8322 2.4627 -0.9155 C 0 0 0 0 0 0 4.9703 3.5273 -0.1034 N 0 0 0 0 0 0 3.9546 3.8219 0.7298 C 0 0 0 0 0 0 2.7680 3.0713 0.7900 C 0 0 0 0 0 0 -4.7056 -1.5826 -1.7512 H 0 0 0 0 0 0 -5.6382 -2.9789 -1.1959 H 0 0 0 0 0 0 -6.4744 -1.5219 -1.7497 H 0 0 0 0 0 0 -6.0770 1.5899 -0.0767 H 0 0 0 0 0 0 -4.5293 3.4912 -0.5427 H 0 0 0 0 0 0 -2.0801 3.1292 -0.5382 H 0 0 0 0 0 0 -2.6950 -1.0396 0.4148 H 0 0 0 0 0 0 0.0048 2.7297 -0.0353 H 0 0 0 0 0 0 0.8283 -2.6472 -1.1099 H 0 0 0 0 0 0 2.3946 -4.5905 -1.0648 H 0 0 0 0 0 0 5.2032 -2.2644 1.2227 H 0 0 0 0 0 0 3.6367 -0.3315 1.1828 H 0 0 0 0 0 0 3.6211 0.8094 -1.6011 H 0 0 0 0 0 0 5.6583 2.2541 -1.5793 H 0 0 0 0 0 0 4.0924 4.6808 1.3699 H 0 0 0 0 0 0 1.9893 3.3438 1.4862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04617912 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -52.1344 > 0.000134595 > 1 $$$$ ZINC04617922 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4517 -0.3812 2.4324 C 0 0 0 0 0 0 -3.3336 1.1865 1.9727 S 0 0 1 0 0 0 -2.3057 2.3160 1.8615 O 0 0 0 0 0 0 -3.8080 0.7196 0.2597 C 0 0 0 0 0 0 -5.1936 0.7233 -0.0040 C 0 0 0 0 0 0 -5.6797 0.3623 -1.2739 C 0 0 0 0 0 0 -4.7778 -0.0062 -2.2874 C 0 0 0 0 0 0 -3.3936 -0.0079 -2.0297 C 0 0 0 0 0 0 -2.8839 0.3552 -0.7618 C 0 0 0 0 0 0 -1.4274 0.3373 -0.5958 C 0 0 0 0 0 0 -0.7055 1.1777 0.1459 N 0 0 0 0 0 0 0.6292 0.8350 0.0669 C 0 0 0 0 0 0 0.6891 -0.2237 -0.8149 C 0 0 0 0 0 0 -0.6211 -0.5337 -1.2040 N 0 0 0 0 0 0 1.8301 -0.9735 -1.3500 C 0 0 0 0 0 0 3.0702 -0.3406 -1.5799 C 0 0 0 0 0 0 4.1621 -1.0711 -2.0907 C 0 0 0 0 0 0 4.0172 -2.4409 -2.3797 C 0 0 0 0 0 0 2.7822 -3.0793 -2.1610 C 0 0 0 0 0 0 1.6930 -2.3455 -1.6493 C 0 0 0 0 0 0 5.0640 -3.1429 -2.8689 F 0 0 0 0 0 0 1.6267 1.5472 0.8529 C 0 0 0 0 0 0 2.6961 0.8651 1.4590 C 0 0 0 0 0 0 3.6238 1.5966 2.2196 C 0 0 0 0 0 0 3.5445 2.9282 2.3974 N 0 0 0 0 0 0 2.5127 3.5788 1.8264 C 0 0 0 0 0 0 1.5340 2.9356 1.0507 C 0 0 0 0 0 0 -2.6300 -1.1692 1.7009 H 0 0 0 0 0 0 -1.3779 -0.2067 2.4987 H 0 0 0 0 0 0 -2.8008 -0.7307 3.4033 H 0 0 0 0 0 0 -5.8893 1.0053 0.7729 H 0 0 0 0 0 0 -6.7423 0.3678 -1.4706 H 0 0 0 0 0 0 -5.1440 -0.2850 -3.2651 H 0 0 0 0 0 0 -2.7068 -0.2881 -2.8162 H 0 0 0 0 0 0 -1.1145 1.8840 0.7609 H 0 0 0 0 0 0 3.1797 0.7122 -1.3684 H 0 0 0 0 0 0 5.1093 -0.5825 -2.2644 H 0 0 0 0 0 0 2.6716 -4.1291 -2.3878 H 0 0 0 0 0 0 0.7416 -2.8284 -1.4830 H 0 0 0 0 0 0 2.7974 -0.2047 1.3628 H 0 0 0 0 0 0 4.4527 1.0972 2.6991 H 0 0 0 0 0 0 2.4675 4.6453 1.9903 H 0 0 0 0 0 0 0.7283 3.5069 0.6141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04617922 > 9 > CORINA 3.44 0027 09.01.2008 > 0.92 > 2_R_3_4_1 > -53.8191 > 7.80352e-05 > 1 $$$$ ZINC03815741 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.9548 -1.1315 0.9868 C 0 0 0 0 0 0 -5.9265 -0.2883 -0.6635 S 0 0 2 0 0 0 -5.3601 -1.3020 -1.6588 O 0 0 0 0 0 0 -4.5492 0.8363 -0.2691 C 0 0 0 0 0 0 -4.8097 2.1922 0.0026 C 0 0 0 0 0 0 -3.7385 3.0541 0.3081 C 0 0 0 0 0 0 -2.4187 2.5576 0.3399 C 0 0 0 0 0 0 -2.1585 1.1940 0.0677 C 0 0 0 0 0 0 -3.2348 0.3346 -0.2417 C 0 0 0 0 0 0 -0.7948 0.6715 0.0906 C 0 0 0 0 0 0 -0.4873 -0.6155 0.2220 N 0 0 0 0 0 0 0.9100 -0.7064 0.1921 C 0 0 0 0 0 0 1.4133 0.5719 0.0304 C 0 0 0 0 0 0 0.3148 1.4077 -0.0204 N 0 0 0 0 0 0 2.7573 1.1216 -0.1112 C 0 0 0 0 0 0 3.6760 0.5415 -1.0136 C 0 0 0 0 0 0 4.9715 1.0752 -1.1583 C 0 0 0 0 0 0 5.3597 2.1970 -0.4040 C 0 0 0 0 0 0 4.4509 2.7844 0.4946 C 0 0 0 0 0 0 3.1550 2.2508 0.6392 C 0 0 0 0 0 0 6.6043 2.7107 -0.5422 F 0 0 0 0 0 0 1.5695 -2.0124 0.3327 C 0 0 0 0 0 0 0.8947 -3.1952 -0.0287 C 0 0 0 0 0 0 1.5511 -4.4263 0.1194 C 0 0 0 0 0 0 2.8062 -4.5373 0.5931 N 0 0 0 0 0 0 3.4511 -3.4096 0.9443 C 0 0 0 0 0 0 2.8795 -2.1322 0.8351 C 0 0 0 0 0 0 -5.5669 -0.4795 1.7692 H 0 0 0 0 0 0 -6.9753 -1.4130 1.2438 H 0 0 0 0 0 0 -5.3449 -2.0341 0.9518 H 0 0 0 0 0 0 -5.8221 2.5685 -0.0265 H 0 0 0 0 0 0 -3.9296 4.0968 0.5182 H 0 0 0 0 0 0 -1.6123 3.2325 0.5843 H 0 0 0 0 0 0 -3.0572 -0.7087 -0.4655 H 0 0 0 0 0 0 0.3493 2.4021 -0.1731 H 0 0 0 0 0 0 3.3920 -0.3195 -1.6029 H 0 0 0 0 0 0 5.6710 0.6270 -1.8483 H 0 0 0 0 0 0 4.7551 3.6437 1.0736 H 0 0 0 0 0 0 2.4743 2.7088 1.3423 H 0 0 0 0 0 0 -0.1148 -3.1573 -0.4122 H 0 0 0 0 0 0 1.0558 -5.3472 -0.1508 H 0 0 0 0 0 0 4.4543 -3.5293 1.3260 H 0 0 0 0 0 0 3.4428 -1.2625 1.1395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03815741 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -32.696 > 7.15721e-05 > 1 $$$$ ZINC04617919 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.7995 -0.3460 -1.4248 C 0 0 0 0 0 0 6.5872 0.5492 0.1842 S 0 0 2 0 0 0 7.0314 -0.4207 1.2803 O 0 0 0 0 0 0 4.7653 0.4966 0.1797 C 0 0 0 0 0 0 4.0365 1.5996 -0.3031 C 0 0 0 0 0 0 2.6277 1.5502 -0.3156 C 0 0 0 0 0 0 1.9476 0.4005 0.1507 C 0 0 0 0 0 0 2.6952 -0.6968 0.6354 C 0 0 0 0 0 0 4.1032 -0.6510 0.6530 C 0 0 0 0 0 0 0.4863 0.3415 0.1464 C 0 0 0 0 0 0 -0.3318 1.3903 0.0083 N 0 0 0 0 0 0 -1.6408 0.9495 0.0449 C 0 0 0 0 0 0 -1.5766 -0.4159 0.2159 C 0 0 0 0 0 0 -0.2240 -0.7781 0.2797 N 0 0 0 0 0 0 -2.6615 -1.4001 0.3658 C 0 0 0 0 0 0 -3.6854 -1.1442 1.3022 C 0 0 0 0 0 0 -4.7549 -2.0466 1.4685 C 0 0 0 0 0 0 -4.8103 -3.2200 0.6927 C 0 0 0 0 0 0 -3.7970 -3.4868 -0.2481 C 0 0 0 0 0 0 -2.7273 -2.5836 -0.4136 C 0 0 0 0 0 0 -2.7551 1.8747 -0.0983 C 0 0 0 0 0 0 -3.8947 1.5248 -0.8422 C 0 0 0 0 0 0 -4.9426 2.4535 -0.9566 C 0 0 0 0 0 0 -4.9140 3.6695 -0.3800 N 0 0 0 0 0 0 -3.8212 4.0045 0.3309 C 0 0 0 0 0 0 -2.7189 3.1484 0.4962 C 0 0 0 0 0 0 -1.4542 -2.9569 -1.6517 S 0 0 0 0 0 0 6.9733 -1.4055 -1.2382 H 0 0 0 0 0 0 5.9149 -0.2445 -2.0534 H 0 0 0 0 0 0 7.6564 0.0557 -1.9643 H 0 0 0 0 0 0 4.5540 2.4771 -0.6621 H 0 0 0 0 0 0 2.0760 2.3968 -0.6943 H 0 0 0 0 0 0 2.1830 -1.5764 0.9993 H 0 0 0 0 0 0 4.6750 -1.4874 1.0303 H 0 0 0 0 0 0 -0.0451 2.3481 -0.1090 H 0 0 0 0 0 0 -3.6421 -0.2435 1.8960 H 0 0 0 0 0 0 -5.5302 -1.8365 2.1914 H 0 0 0 0 0 0 -5.6288 -3.9154 0.8178 H 0 0 0 0 0 0 -3.8384 -4.3855 -0.8464 H 0 0 0 0 0 0 -3.9635 0.5677 -1.3363 H 0 0 0 0 0 0 -5.8276 2.2129 -1.5270 H 0 0 0 0 0 0 -3.8257 4.9846 0.7845 H 0 0 0 0 0 0 -1.8753 3.4645 1.0903 H 0 0 0 0 0 0 -0.6233 -2.0191 -1.1561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 27 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04617919 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -30.7992 > 0.00011158 > 1 $$$$ ZINC03794511 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.6915 -2.4802 1.6826 C 0 0 0 0 0 0 4.4781 -2.6257 0.7914 C 0 0 0 0 0 0 3.4594 -1.6564 0.7949 C 0 0 0 0 0 0 2.3492 -1.8357 -0.0483 C 0 0 0 0 0 0 2.3069 -2.9851 -0.8557 C 0 0 0 0 0 0 3.3784 -3.8924 -0.7966 C 0 0 0 0 0 0 4.4459 -3.7195 0.0071 N 0 0 0 0 0 0 1.2680 -0.8638 -0.0762 C 0 0 0 0 0 0 1.2382 0.5134 -0.1316 C 0 0 0 0 0 0 -0.1028 0.9151 -0.0774 N 0 0 0 0 0 0 -0.8411 -0.1922 -0.0081 C 0 0 0 0 0 0 -0.0503 -1.2705 -0.0111 N 0 0 0 0 0 0 -2.3028 -0.2119 0.0652 C 0 0 0 0 0 0 -3.0204 -1.4225 -0.0839 C 0 0 0 0 0 0 -4.4280 -1.4323 -0.0072 C 0 0 0 0 0 0 -5.1192 -0.2276 0.2208 C 0 0 0 0 0 0 -4.4202 0.9832 0.3768 C 0 0 0 0 0 0 -3.0136 0.9879 0.2970 C 0 0 0 0 0 0 -6.9400 -0.2324 0.3067 S 0 0 1 0 0 0 -7.3247 1.0049 1.1197 O 0 0 0 0 0 0 -7.2079 0.2076 -1.4737 C 0 0 0 0 0 0 2.3189 1.5006 -0.2402 C 0 0 0 0 0 0 2.1615 2.7818 0.3302 C 0 0 0 0 0 0 3.1924 3.7387 0.2402 C 0 0 0 0 0 0 4.3900 3.4187 -0.4258 C 0 0 0 0 0 0 4.5552 2.1460 -1.0031 C 0 0 0 0 0 0 3.5216 1.1922 -0.9116 C 0 0 0 0 0 0 5.3816 4.3338 -0.5121 F 0 0 0 0 0 0 6.4633 -1.9046 1.1725 H 0 0 0 0 0 0 6.1038 -3.4568 1.9385 H 0 0 0 0 0 0 5.4320 -1.9694 2.6097 H 0 0 0 0 0 0 3.5167 -0.7956 1.4446 H 0 0 0 0 0 0 1.4816 -3.1633 -1.5276 H 0 0 0 0 0 0 3.3802 -4.7790 -1.4132 H 0 0 0 0 0 0 -0.3567 -2.2261 0.0672 H 0 0 0 0 0 0 -2.4992 -2.3501 -0.2633 H 0 0 0 0 0 0 -4.9732 -2.3576 -0.1220 H 0 0 0 0 0 0 -4.9625 1.9001 0.5609 H 0 0 0 0 0 0 -2.4739 1.9166 0.4177 H 0 0 0 0 0 0 -6.3503 -0.0746 -2.0843 H 0 0 0 0 0 0 -8.0896 -0.3057 -1.8555 H 0 0 0 0 0 0 -7.3639 1.2819 -1.5694 H 0 0 0 0 0 0 1.2398 3.0229 0.8389 H 0 0 0 0 0 0 3.0653 4.7168 0.6797 H 0 0 0 0 0 0 5.4734 1.9046 -1.5176 H 0 0 0 0 0 0 3.6491 0.2207 -1.3639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03794511 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 19_S_20_16_21 > -50.0355 > 6.16693e-05 > 1 $$$$ ZINC00833184 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.7782 -0.6507 1.6689 C 0 0 0 0 0 0 -6.3968 -0.1356 -0.0348 S 0 0 0 0 0 0 -6.8063 -1.2307 -0.9245 O 0 0 0 0 0 0 -6.9478 1.2145 -0.2160 O 0 0 0 0 0 0 -4.6105 -0.0220 -0.0657 C 0 0 0 0 0 0 -3.9835 1.1992 0.2477 C 0 0 0 0 0 0 -2.5756 1.2785 0.2624 C 0 0 0 0 0 0 -1.7930 0.1350 -0.0233 C 0 0 0 0 0 0 -2.4369 -1.0868 -0.3264 C 0 0 0 0 0 0 -3.8441 -1.1689 -0.3452 C 0 0 0 0 0 0 -0.3320 0.2062 -0.0170 C 0 0 0 0 0 0 0.3905 1.3309 -0.0410 N 0 0 0 0 0 0 1.7325 1.0048 -0.0154 C 0 0 0 0 0 0 1.7883 -0.3728 0.0038 C 0 0 0 0 0 0 0.4728 -0.8548 0.0130 N 0 0 0 0 0 0 2.9299 -1.2956 -0.0010 C 0 0 0 0 0 0 4.1388 -0.9539 -0.6446 C 0 0 0 0 0 0 5.2301 -1.8457 -0.6375 C 0 0 0 0 0 0 5.1172 -3.0893 0.0115 C 0 0 0 0 0 0 3.9143 -3.4423 0.6507 C 0 0 0 0 0 0 2.8254 -2.5475 0.6420 C 0 0 0 0 0 0 6.1639 -3.9451 0.0197 F 0 0 0 0 0 0 2.7501 2.0436 0.0073 C 0 0 0 0 0 0 3.8305 1.9774 0.9028 C 0 0 0 0 0 0 4.7829 3.0103 0.8941 C 0 0 0 0 0 0 4.7159 4.0646 0.0598 N 0 0 0 0 0 0 3.6780 4.1285 -0.7953 C 0 0 0 0 0 0 2.6711 3.1499 -0.8557 C 0 0 0 0 0 0 -6.3062 -1.6116 1.8608 H 0 0 0 0 0 0 -6.4065 0.1038 2.3581 H 0 0 0 0 0 0 -7.8584 -0.7411 1.7611 H 0 0 0 0 0 0 -4.5877 2.0679 0.4683 H 0 0 0 0 0 0 -2.1054 2.2198 0.5036 H 0 0 0 0 0 0 -1.8444 -1.9636 -0.5482 H 0 0 0 0 0 0 -4.3386 -2.1010 -0.5791 H 0 0 0 0 0 0 0.0231 2.2683 -0.0621 H 0 0 0 0 0 0 4.2263 -0.0059 -1.1527 H 0 0 0 0 0 0 6.1530 -1.5798 -1.1314 H 0 0 0 0 0 0 3.8281 -4.3985 1.1449 H 0 0 0 0 0 0 1.8993 -2.8146 1.1291 H 0 0 0 0 0 0 3.9223 1.1579 1.5995 H 0 0 0 0 0 0 5.6212 2.9883 1.5746 H 0 0 0 0 0 0 3.6498 4.9847 -1.4531 H 0 0 0 0 0 0 1.8671 3.2435 -1.5699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00833184 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -68.1138 > 0.000115044 > 1 $$$$ ZINC03815757 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.1125 -3.4313 1.3655 C 0 0 0 0 0 0 -2.1992 -3.1384 0.3441 C 0 0 0 0 0 0 -3.1762 -4.1156 0.0792 C 0 0 0 0 0 0 -4.1849 -3.9410 -0.7923 N 0 0 0 0 0 0 -4.2551 -2.7709 -1.4495 C 0 0 0 0 0 0 -3.3307 -1.7329 -1.2662 C 0 0 0 0 0 0 -2.2727 -1.9082 -0.3552 C 0 0 0 0 0 0 -1.3021 -0.8201 -0.1647 C 0 0 0 0 0 0 -1.4900 0.5372 0.0162 C 0 0 0 0 0 0 -0.2238 1.0826 0.1087 N 0 0 0 0 0 0 0.6810 0.1064 -0.0166 C 0 0 0 0 0 0 0.0761 -1.0655 -0.1894 N 0 0 0 0 0 0 2.1320 0.2865 0.0346 C 0 0 0 0 0 0 2.9782 -0.8403 0.1499 C 0 0 0 0 0 0 4.3766 -0.6816 0.2114 C 0 0 0 0 0 0 4.9313 0.6098 0.1532 C 0 0 0 0 0 0 4.1043 1.7428 0.0401 C 0 0 0 0 0 0 2.7052 1.5796 -0.0181 C 0 0 0 0 0 0 6.7415 0.8131 0.2226 S 0 0 1 0 0 0 7.2706 -0.4211 0.9547 O 0 0 0 0 0 0 7.0304 0.5143 -1.5838 C 0 0 0 0 0 0 -2.6759 1.3823 0.1352 C 0 0 0 0 0 0 -3.8249 0.9126 0.8104 C 0 0 0 0 0 0 -4.9691 1.7250 0.9318 C 0 0 0 0 0 0 -4.9768 3.0184 0.3803 C 0 0 0 0 0 0 -3.8390 3.4976 -0.2931 C 0 0 0 0 0 0 -2.6944 2.6851 -0.4144 C 0 0 0 0 0 0 -6.0755 3.8003 0.4963 F 0 0 0 0 0 0 -0.9754 -2.5875 2.0422 H 0 0 0 0 0 0 -1.3607 -4.3046 1.9694 H 0 0 0 0 0 0 -0.1650 -3.6278 0.8626 H 0 0 0 0 0 0 -3.1553 -5.0678 0.5889 H 0 0 0 0 0 0 -5.0754 -2.6577 -2.1428 H 0 0 0 0 0 0 -3.4354 -0.8110 -1.8191 H 0 0 0 0 0 0 -0.0234 2.0531 0.2824 H 0 0 0 0 0 0 2.5537 -1.8335 0.1961 H 0 0 0 0 0 0 5.0235 -1.5426 0.3083 H 0 0 0 0 0 0 4.5404 2.7303 0.0002 H 0 0 0 0 0 0 2.0824 2.4562 -0.1086 H 0 0 0 0 0 0 7.2997 -0.5289 -1.7475 H 0 0 0 0 0 0 6.1393 0.7394 -2.1695 H 0 0 0 0 0 0 7.8468 1.1420 -1.9389 H 0 0 0 0 0 0 -3.8388 -0.0774 1.2446 H 0 0 0 0 0 0 -5.8439 1.3589 1.4484 H 0 0 0 0 0 0 -3.8518 4.4899 -0.7190 H 0 0 0 0 0 0 -1.8380 3.0697 -0.9484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03815757 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 19_S_20_16_21 > -25.3328 > 7.14135e-05 > 1 $$$$ ZINC04617900 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.4061 -0.4224 -1.5943 C 0 0 0 0 0 0 -2.0314 -0.6858 -1.4347 C 0 0 0 0 0 0 -1.2268 0.1646 -0.6480 C 0 0 0 0 0 0 -1.8073 1.2911 -0.0380 C 0 0 0 0 0 0 -3.1804 1.5653 -0.1894 C 0 0 0 0 0 0 -3.9804 0.7034 -0.9720 C 0 0 0 0 0 0 -3.7676 2.7934 0.4845 C 0 0 0 0 0 0 -5.1000 2.7820 0.4546 F 0 0 0 0 0 0 -3.3701 2.8399 1.7559 F 0 0 0 0 0 0 -3.3305 3.8843 -0.1423 F 0 0 0 0 0 0 0.2112 -0.0811 -0.4783 C 0 0 0 0 0 0 0.8957 -1.2508 -0.2110 C 0 0 0 0 0 0 2.2341 -0.9049 -0.1729 N 0 0 0 0 0 0 2.3256 0.4109 -0.3921 C 0 0 0 0 0 0 1.1384 0.9664 -0.5715 N 0 0 0 0 0 0 3.5941 1.1997 -0.3592 C 0 0 0 0 0 0 4.8420 0.4237 -0.8192 C 0 0 0 0 0 0 6.0843 1.3350 -0.7922 C 0 0 0 0 0 0 5.0947 2.7002 1.0246 C 0 0 0 0 0 0 3.8376 1.8147 1.0288 C 0 0 0 0 0 0 0.4635 -2.6260 0.0236 C 0 0 0 0 0 0 1.3163 -3.7221 -0.1691 C 0 0 0 0 0 0 0.7613 -4.9822 0.0979 C 0 0 0 0 0 0 -0.5023 -5.1244 0.5273 N 0 0 0 0 0 0 -1.1974 -4.0167 0.6705 C 0 0 0 0 0 0 -0.7982 -2.7804 0.4532 N 0 0 0 0 0 0 -2.4771 -4.1644 1.0885 N 0 0 0 0 0 0 6.2775 1.9422 0.5487 N 0 3 0 0 0 0 -4.0169 -1.0842 -2.1917 H 0 0 0 0 0 0 -1.5894 -1.5494 -1.9086 H 0 0 0 0 0 0 -1.1899 1.9513 0.5516 H 0 0 0 0 0 0 -5.0350 0.9065 -1.0975 H 0 0 0 0 0 0 2.9740 -1.5588 0.0222 H 0 0 0 0 0 0 3.4426 2.0208 -1.0635 H 0 0 0 0 0 0 5.0033 -0.4484 -0.1839 H 0 0 0 0 0 0 4.6849 0.0431 -1.8306 H 0 0 0 0 0 0 5.9808 2.1280 -1.5359 H 0 0 0 0 0 0 6.9745 0.7661 -1.0660 H 0 0 0 0 0 0 4.9365 3.5684 0.3814 H 0 0 0 0 0 0 5.2860 3.0860 2.0275 H 0 0 0 0 0 0 2.9699 2.4126 1.3171 H 0 0 0 0 0 0 3.9206 1.0268 1.7791 H 0 0 0 0 0 0 2.3255 -3.6285 -0.5327 H 0 0 0 0 0 0 1.3385 -5.8853 -0.0341 H 0 0 0 0 0 0 -2.7173 -5.0627 1.4738 H 0 0 0 0 0 0 -2.9260 -3.3473 1.4640 H 0 0 0 0 0 0 7.0723 2.5680 0.5149 H 0 0 0 0 0 0 6.4836 1.2112 1.2160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 28 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M CHG 1 28 1 M END > ZINC04617900 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -141.099 > 8.98973e-05 > 1 $$$$ ZINC04617916 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.7262 5.1494 0.6355 C 0 0 0 0 0 0 -3.6236 4.2600 0.7370 O 0 0 0 0 0 0 -3.7398 3.0077 0.1729 C 0 0 0 0 0 0 -4.9059 2.5340 -0.4788 C 0 0 0 0 0 0 -4.9348 1.2376 -1.0280 C 0 0 0 0 0 0 -3.8048 0.4039 -0.9290 C 0 0 0 0 0 0 -2.6387 0.8563 -0.2787 C 0 0 0 0 0 0 -2.6180 2.1583 0.2622 C 0 0 0 0 0 0 -1.4574 -0.0095 -0.1633 C 0 0 0 0 0 0 -1.3417 -1.3785 -0.0458 C 0 0 0 0 0 0 0.0138 -1.6437 -0.0141 N 0 0 0 0 0 0 0.6865 -0.4906 -0.0889 C 0 0 0 0 0 0 -0.1647 0.5298 -0.1802 N 0 0 0 0 0 0 2.1431 -0.3567 -0.0745 C 0 0 0 0 0 0 2.9654 -1.4301 0.3423 C 0 0 0 0 0 0 4.3685 -1.2935 0.3475 C 0 0 0 0 0 0 4.9492 -0.0807 -0.0681 C 0 0 0 0 0 0 4.1453 0.9933 -0.4919 C 0 0 0 0 0 0 2.7434 0.8529 -0.4920 C 0 0 0 0 0 0 6.7622 0.1065 -0.0480 S 0 0 1 0 0 0 7.0840 1.1854 -1.0833 O 0 0 0 0 0 0 6.8415 0.9314 1.6099 C 0 0 0 0 0 0 -2.3142 -2.4546 0.0613 C 0 0 0 0 0 0 -3.4261 -2.3420 0.9125 C 0 0 0 0 0 0 -4.3329 -3.4122 0.9896 C 0 0 0 0 0 0 -4.1934 -4.5470 0.2788 N 0 0 0 0 0 0 -3.1254 -4.6548 -0.5338 C 0 0 0 0 0 0 -2.1594 -3.6434 -0.6723 C 0 0 0 0 0 0 -4.9715 5.3639 -0.4055 H 0 0 0 0 0 0 -5.6072 4.7518 1.1411 H 0 0 0 0 0 0 -4.4707 6.0945 1.1146 H 0 0 0 0 0 0 -5.7902 3.1465 -0.5731 H 0 0 0 0 0 0 -5.8233 0.8816 -1.5288 H 0 0 0 0 0 0 -3.8274 -0.5858 -1.3594 H 0 0 0 0 0 0 -1.7212 2.5048 0.7539 H 0 0 0 0 0 0 0.4239 -2.5593 0.0662 H 0 0 0 0 0 0 2.5269 -2.3603 0.6693 H 0 0 0 0 0 0 4.9942 -2.1131 0.6688 H 0 0 0 0 0 0 4.6044 1.9162 -0.8179 H 0 0 0 0 0 0 2.1216 1.6751 -0.8177 H 0 0 0 0 0 0 5.9727 0.6806 2.2182 H 0 0 0 0 0 0 7.7392 0.6159 2.1403 H 0 0 0 0 0 0 6.8761 2.0132 1.4831 H 0 0 0 0 0 0 -3.5758 -1.4559 1.5109 H 0 0 0 0 0 0 -5.1940 -3.3546 1.6390 H 0 0 0 0 0 0 -3.0385 -5.5748 -1.0927 H 0 0 0 0 0 0 -1.3287 -3.7760 -1.3487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04617916 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 20_S_21_17_22 > -37.5064 > 7.88354e-05 > 1 $$$$ ZINC03815756 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.3329 1.4143 0.1471 C 0 0 0 0 0 0 6.9278 1.2335 0.1264 O 0 0 0 0 0 0 6.4275 -0.0103 0.0116 C 0 0 0 0 0 0 7.1301 -1.0182 -0.0788 O 0 0 0 0 0 0 4.9352 -0.0418 0.0050 C 0 0 0 0 0 0 4.1591 1.1373 0.1108 C 0 0 0 0 0 0 2.7511 1.0726 0.1015 C 0 0 0 0 0 0 2.0908 -0.1715 -0.0129 C 0 0 0 0 0 0 2.8639 -1.3477 -0.1185 C 0 0 0 0 0 0 4.2712 -1.2836 -0.1097 C 0 0 0 0 0 0 0.6294 -0.2503 -0.0269 C 0 0 0 0 0 0 -0.0638 -1.3862 -0.0399 N 0 0 0 0 0 0 -1.4208 -1.0391 -0.0500 C 0 0 0 0 0 0 -1.5034 0.3412 -0.0318 C 0 0 0 0 0 0 -0.2001 0.7980 -0.0265 N 0 0 0 0 0 0 -2.6105 1.2905 0.0078 C 0 0 0 0 0 0 -3.6639 1.1232 0.9337 C 0 0 0 0 0 0 -4.7295 2.0432 0.9795 C 0 0 0 0 0 0 -4.7501 3.1420 0.1019 C 0 0 0 0 0 0 -3.7039 3.3196 -0.8215 C 0 0 0 0 0 0 -2.6379 2.3996 -0.8673 C 0 0 0 0 0 0 -5.7735 4.0268 0.1454 F 0 0 0 0 0 0 -2.4527 -2.0855 -0.0851 C 0 0 0 0 0 0 -2.1772 -3.3767 0.4067 C 0 0 0 0 0 0 -3.1832 -4.3534 0.3574 C 0 0 0 0 0 0 -4.4122 -4.1179 -0.1383 N 0 0 0 0 0 0 -4.6762 -2.8875 -0.6148 C 0 0 0 0 0 0 -3.7365 -1.8448 -0.6114 C 0 0 0 0 0 0 8.7856 1.0461 -0.7746 H 0 0 0 0 0 0 8.5706 2.4734 0.2445 H 0 0 0 0 0 0 8.7803 0.8852 0.9897 H 0 0 0 0 0 0 4.6349 2.1034 0.2011 H 0 0 0 0 0 0 2.1902 1.9904 0.1870 H 0 0 0 0 0 0 2.3765 -2.3086 -0.2078 H 0 0 0 0 0 0 4.8417 -2.1987 -0.1918 H 0 0 0 0 0 0 0.0735 1.7659 0.0021 H 0 0 0 0 0 0 -3.6615 0.2851 1.6168 H 0 0 0 0 0 0 -5.5338 1.9099 1.6879 H 0 0 0 0 0 0 -3.7261 4.1630 -1.4955 H 0 0 0 0 0 0 -1.8487 2.5462 -1.5907 H 0 0 0 0 0 0 -1.2046 -3.6145 0.8126 H 0 0 0 0 0 0 -2.9972 -5.3507 0.7279 H 0 0 0 0 0 0 -5.6679 -2.7291 -1.0123 H 0 0 0 0 0 0 -4.0029 -0.8790 -1.0146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03815756 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -25.4416 > 0.000115317 > 1 $$$$ ZINC04617911 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.7371 -1.1093 -0.0896 C 0 0 0 0 0 0 4.1443 -1.1802 -0.1055 C 0 0 0 0 0 0 4.9195 -0.0018 -0.0500 C 0 0 0 0 0 0 4.2657 1.2485 0.0161 C 0 0 0 0 0 0 2.8578 1.3191 0.0287 C 0 0 0 0 0 0 2.0812 0.1393 -0.0221 C 0 0 0 0 0 0 0.6186 0.1994 -0.0142 C 0 0 0 0 0 0 -0.1120 1.3160 -0.1019 N 0 0 0 0 0 0 -1.4525 0.9832 -0.0760 C 0 0 0 0 0 0 -1.5001 -0.3888 0.0516 C 0 0 0 0 0 0 -0.1820 -0.8621 0.0778 N 0 0 0 0 0 0 -2.6347 -1.3130 0.1641 C 0 0 0 0 0 0 -3.8413 -0.9119 0.7768 C 0 0 0 0 0 0 -4.9263 -1.8063 0.8739 C 0 0 0 0 0 0 -4.8090 -3.1116 0.3611 C 0 0 0 0 0 0 -3.6082 -3.5234 -0.2461 C 0 0 0 0 0 0 -2.5258 -2.6258 -0.3419 C 0 0 0 0 0 0 -5.8496 -3.9699 0.4533 F 0 0 0 0 0 0 -2.4763 2.0085 -0.2004 C 0 0 0 0 0 0 -3.5636 1.8421 -1.0743 C 0 0 0 0 0 0 -4.5222 2.8651 -1.1669 C 0 0 0 0 0 0 -4.4555 4.0020 -0.4491 N 0 0 0 0 0 0 -3.4108 4.1616 0.3850 C 0 0 0 0 0 0 -2.3974 3.2004 0.5400 C 0 0 0 0 0 0 6.4099 -0.0753 -0.0587 C 0 0 0 0 0 0 7.0166 -0.9570 -0.7756 N 0 0 0 0 0 0 8.4344 -0.8498 -0.5781 O 0 0 0 0 0 0 7.0767 0.8032 0.7604 N 0 0 0 0 0 0 2.1551 -2.0190 -0.1313 H 0 0 0 0 0 0 4.6284 -2.1450 -0.1574 H 0 0 0 0 0 0 4.8444 2.1602 0.0427 H 0 0 0 0 0 0 2.3839 2.2869 0.0780 H 0 0 0 0 0 0 0.2514 2.2483 -0.2113 H 0 0 0 0 0 0 -3.9318 0.0847 1.1807 H 0 0 0 0 0 0 -5.8474 -1.4948 1.3436 H 0 0 0 0 0 0 -3.5183 -4.5263 -0.6359 H 0 0 0 0 0 0 -1.6012 -2.9374 -0.8050 H 0 0 0 0 0 0 -3.6551 0.9530 -1.6798 H 0 0 0 0 0 0 -5.3657 2.7667 -1.8342 H 0 0 0 0 0 0 -3.3825 5.0827 0.9482 H 0 0 0 0 0 0 -1.5877 3.3727 1.2326 H 0 0 0 0 0 0 8.7603 -1.5028 -1.1810 H 0 0 0 0 0 0 6.6559 1.3462 1.4933 H 0 0 0 0 0 0 8.0794 0.6896 0.8137 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04617911 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -72.4714 > 9.17677e-05 > 1 $$$$ ZINC04617915 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.1293 -1.3336 -2.2109 C 0 0 0 0 0 0 3.2570 -2.1389 -0.9288 C 0 0 0 0 0 0 4.2577 -3.1232 -0.8177 C 0 0 0 0 0 0 4.4246 -3.8886 0.2758 N 0 0 0 0 0 0 3.5830 -3.7049 1.3089 C 0 0 0 0 0 0 2.5518 -2.7522 1.2980 C 0 0 0 0 0 0 2.3846 -1.9445 0.1626 C 0 0 0 0 0 0 1.3313 -0.9426 0.1463 C 0 0 0 0 0 0 1.3390 0.4350 0.0977 C 0 0 0 0 0 0 0.0057 0.8658 0.0716 N 0 0 0 0 0 0 -0.7604 -0.2237 0.1223 C 0 0 0 0 0 0 0.0039 -1.3195 0.1743 N 0 0 0 0 0 0 -2.2234 -0.2100 0.1217 C 0 0 0 0 0 0 -2.9592 -1.3964 -0.1087 C 0 0 0 0 0 0 -4.3688 -1.3747 -0.1014 C 0 0 0 0 0 0 -5.0431 -0.1628 0.1390 C 0 0 0 0 0 0 -4.3257 1.0240 0.3757 C 0 0 0 0 0 0 -2.9170 0.9974 0.3650 C 0 0 0 0 0 0 -6.8656 -0.1267 0.1358 S 0 0 1 0 0 0 -7.2623 1.0945 0.9671 O 0 0 0 0 0 0 -7.0354 0.3728 -1.6410 C 0 0 0 0 0 0 2.4507 1.3959 0.0802 C 0 0 0 0 0 0 3.7224 1.0529 0.5897 C 0 0 0 0 0 0 4.7829 1.9805 0.5549 C 0 0 0 0 0 0 4.5784 3.2623 0.0118 C 0 0 0 0 0 0 3.3146 3.6171 -0.4944 C 0 0 0 0 0 0 2.2569 2.6864 -0.4588 C 0 0 0 0 0 0 5.5957 4.1522 -0.0232 F 0 0 0 0 0 0 2.0823 -1.1886 -2.4799 H 0 0 0 0 0 0 3.5931 -0.3547 -2.0938 H 0 0 0 0 0 0 3.6169 -1.8423 -3.0431 H 0 0 0 0 0 0 4.9457 -3.3040 -1.6306 H 0 0 0 0 0 0 3.7388 -4.3336 2.1731 H 0 0 0 0 0 0 1.9092 -2.6340 2.1578 H 0 0 0 0 0 0 -0.3275 -2.2689 0.2231 H 0 0 0 0 0 0 -2.4500 -2.3284 -0.2997 H 0 0 0 0 0 0 -4.9283 -2.2814 -0.2790 H 0 0 0 0 0 0 -4.8557 1.9462 0.5689 H 0 0 0 0 0 0 -2.3625 1.9068 0.5489 H 0 0 0 0 0 0 -6.1549 0.0896 -2.2175 H 0 0 0 0 0 0 -7.9079 -0.1084 -2.0812 H 0 0 0 0 0 0 -7.1636 1.4528 -1.7106 H 0 0 0 0 0 0 3.8880 0.0759 1.0157 H 0 0 0 0 0 0 5.7529 1.7116 0.9460 H 0 0 0 0 0 0 3.1578 4.6020 -0.9085 H 0 0 0 0 0 0 1.2863 2.9573 -0.8471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04617915 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 19_S_20_16_21 > -48.8415 > 0.000100074 > 1 $$$$ ZINC04617908 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6602 1.2805 -0.3611 C 0 0 0 0 0 0 -4.0613 1.4118 -0.4272 C 0 0 0 0 0 0 -4.8948 0.2841 -0.2673 C 0 0 0 0 0 0 -4.3019 -0.9853 -0.0708 C 0 0 0 0 0 0 -2.8994 -1.1159 -0.0093 C 0 0 0 0 0 0 -2.0671 0.0175 -0.1487 C 0 0 0 0 0 0 -0.6101 -0.1067 -0.0931 C 0 0 0 0 0 0 0.0727 -1.2553 -0.1452 N 0 0 0 0 0 0 1.4251 -0.9808 -0.0811 C 0 0 0 0 0 0 1.5290 0.3894 0.0323 C 0 0 0 0 0 0 0.2328 0.9199 0.0122 N 0 0 0 0 0 0 2.6992 1.2650 0.1684 C 0 0 0 0 0 0 3.8693 0.8190 0.8197 C 0 0 0 0 0 0 4.9890 1.6667 0.9393 C 0 0 0 0 0 0 4.9433 2.9701 0.4105 C 0 0 0 0 0 0 3.7794 3.4265 -0.2353 C 0 0 0 0 0 0 2.6621 2.5756 -0.3535 C 0 0 0 0 0 0 6.0172 3.7835 0.5244 F 0 0 0 0 0 0 2.4062 -2.0510 -0.1632 C 0 0 0 0 0 0 3.5236 -1.9442 -1.0077 C 0 0 0 0 0 0 4.4389 -3.0089 -1.0599 C 0 0 0 0 0 0 4.3025 -4.1316 -0.3297 N 0 0 0 0 0 0 3.2291 -4.2341 0.4763 C 0 0 0 0 0 0 2.2545 -3.2278 0.5899 C 0 0 0 0 0 0 -6.3865 0.4445 -0.3523 C 0 0 0 0 0 0 -6.8893 1.2718 -1.1109 O 0 0 0 0 0 0 -7.0917 -0.3255 0.4915 N 0 0 0 0 0 0 -8.4885 -0.4242 0.2478 O 0 0 0 0 0 0 -2.0340 2.1536 -0.4800 H 0 0 0 0 0 0 -4.4998 2.3852 -0.6007 H 0 0 0 0 0 0 -4.9135 -1.8710 0.0183 H 0 0 0 0 0 0 -2.4692 -2.0934 0.1458 H 0 0 0 0 0 0 -0.3274 -2.1716 -0.2613 H 0 0 0 0 0 0 3.9049 -0.1760 1.2359 H 0 0 0 0 0 0 5.8820 1.3210 1.4385 H 0 0 0 0 0 0 3.7443 4.4280 -0.6375 H 0 0 0 0 0 0 1.7656 2.9218 -0.8464 H 0 0 0 0 0 0 3.6708 -1.0683 -1.6216 H 0 0 0 0 0 0 5.3042 -2.9564 -1.7041 H 0 0 0 0 0 0 3.1450 -5.1450 1.0503 H 0 0 0 0 0 0 1.4192 -3.3551 1.2615 H 0 0 0 0 0 0 -6.7352 -1.1085 1.0169 H 0 0 0 0 0 0 -8.8434 -0.7986 1.0390 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04617908 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -22.611 > 0.000193757 > 1 $$$$ ZINC03815758 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.4627 4.6413 0.8163 C 0 0 0 0 0 0 -4.2684 3.8833 0.9406 O 0 0 0 0 0 0 -4.1457 2.7384 0.1846 C 0 0 0 0 0 0 -5.1179 2.2821 -0.7387 C 0 0 0 0 0 0 -4.9011 1.0983 -1.4686 C 0 0 0 0 0 0 -3.7174 0.3605 -1.2865 C 0 0 0 0 0 0 -2.7400 0.7963 -0.3679 C 0 0 0 0 0 0 -2.9663 1.9873 0.3565 C 0 0 0 0 0 0 -1.5058 0.0417 -0.1832 C 0 0 0 0 0 0 -1.2119 -1.3002 -0.0226 C 0 0 0 0 0 0 0.1810 -1.4269 0.0585 N 0 0 0 0 0 0 0.6885 -0.2006 -0.0363 C 0 0 0 0 0 0 -0.2909 0.6979 -0.1761 N 0 0 0 0 0 0 2.1178 0.1081 0.0061 C 0 0 0 0 0 0 2.5953 1.3845 -0.3759 C 0 0 0 0 0 0 3.9738 1.6751 -0.3252 C 0 0 0 0 0 0 4.8761 0.6869 0.1107 C 0 0 0 0 0 0 4.4163 -0.5847 0.4988 C 0 0 0 0 0 0 3.0381 -0.8717 0.4440 C 0 0 0 0 0 0 6.6608 1.0540 0.1700 S 0 0 1 0 0 0 7.2516 0.0863 1.1966 O 0 0 0 0 0 0 7.0498 0.3478 -1.4989 C 0 0 0 0 0 0 -2.0703 -2.4893 0.0756 C 0 0 0 0 0 0 -3.3984 -2.4097 0.5363 C 0 0 0 0 0 0 -4.1654 -3.5830 0.6060 C 0 0 0 0 0 0 -3.6935 -4.7930 0.2534 N 0 0 0 0 0 0 -2.4209 -4.8736 -0.1778 C 0 0 0 0 0 0 -1.5762 -3.7585 -0.2853 C 0 0 0 0 0 0 -5.5897 5.0210 -0.1984 H 0 0 0 0 0 0 -6.3385 4.0541 1.0957 H 0 0 0 0 0 0 -5.4150 5.5002 1.4856 H 0 0 0 0 0 0 -6.0371 2.8213 -0.9064 H 0 0 0 0 0 0 -5.6456 0.7558 -2.1725 H 0 0 0 0 0 0 -3.5644 -0.5446 -1.8582 H 0 0 0 0 0 0 -2.2345 2.3355 1.0709 H 0 0 0 0 0 0 -0.1733 1.6926 -0.2745 H 0 0 0 0 0 0 1.9138 2.1490 -0.7166 H 0 0 0 0 0 0 4.3365 2.6498 -0.6174 H 0 0 0 0 0 0 5.1195 -1.3312 0.8416 H 0 0 0 0 0 0 2.6857 -1.8484 0.7452 H 0 0 0 0 0 0 6.1699 0.3438 -2.1419 H 0 0 0 0 0 0 7.8287 0.9379 -1.9804 H 0 0 0 0 0 0 7.4074 -0.6762 -1.3927 H 0 0 0 0 0 0 -3.8279 -1.4659 0.8393 H 0 0 0 0 0 0 -5.1869 -3.5490 0.9551 H 0 0 0 0 0 0 -2.0664 -5.8573 -0.4480 H 0 0 0 0 0 0 -0.5606 -3.8737 -0.6350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03815758 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 20_S_21_17_22 > -29.335 > 4.84545e-05 > 1 $$$$ ZINC03815709 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.8242 0.8964 1.6539 C 0 0 0 0 0 0 -8.5144 -0.2183 0.2553 C 0 0 0 0 0 0 -6.3834 0.4975 -0.7578 C 0 0 0 0 0 0 -4.8759 0.3712 -0.6303 C 0 0 0 0 0 0 -4.0773 1.5103 -0.3879 C 0 0 0 0 0 0 -2.6801 1.3817 -0.2531 C 0 0 0 0 0 0 -2.0656 0.1138 -0.3561 C 0 0 0 0 0 0 -2.8687 -1.0195 -0.6086 C 0 0 0 0 0 0 -4.2638 -0.8944 -0.7490 C 0 0 0 0 0 0 -0.6176 -0.0391 -0.2148 C 0 0 0 0 0 0 -0.0162 -1.2004 0.0228 N 0 0 0 0 0 0 1.3598 -0.9412 0.0916 C 0 0 0 0 0 0 1.5447 0.4121 -0.1260 C 0 0 0 0 0 0 0.2829 0.9445 -0.3057 N 0 0 0 0 0 0 2.7178 1.2728 -0.2195 C 0 0 0 0 0 0 3.8163 0.8994 -1.0251 C 0 0 0 0 0 0 4.9473 1.7331 -1.1247 C 0 0 0 0 0 0 4.9894 2.9505 -0.4218 C 0 0 0 0 0 0 3.8998 3.3326 0.3813 C 0 0 0 0 0 0 2.7683 2.4991 0.4810 C 0 0 0 0 0 0 6.0745 3.7532 -0.5177 F 0 0 0 0 0 0 2.3071 -2.0309 0.3674 C 0 0 0 0 0 0 1.9734 -3.3630 0.0518 C 0 0 0 0 0 0 2.8992 -4.3802 0.3309 C 0 0 0 0 0 0 4.0997 -4.1461 0.8908 N 0 0 0 0 0 0 4.4203 -2.8758 1.1973 C 0 0 0 0 0 0 3.5622 -1.7906 0.9586 C 0 0 0 0 0 0 -7.0690 0.0291 0.4739 N 0 3 0 0 0 0 -7.1969 1.9085 1.4872 H 0 0 0 0 0 0 -7.3202 0.4976 2.5404 H 0 0 0 0 0 0 -5.7607 0.9622 1.8886 H 0 0 0 0 0 0 -8.6733 -0.9323 -0.5547 H 0 0 0 0 0 0 -8.9799 -0.6354 1.1501 H 0 0 0 0 0 0 -9.0403 0.7038 0.0007 H 0 0 0 0 0 0 -6.6960 -0.1028 -1.6147 H 0 0 0 0 0 0 -6.6636 1.5280 -0.9854 H 0 0 0 0 0 0 -4.5220 2.4927 -0.3052 H 0 0 0 0 0 0 -2.0853 2.2632 -0.0616 H 0 0 0 0 0 0 -2.4049 -1.9930 -0.7003 H 0 0 0 0 0 0 -4.8450 -1.7827 -0.9545 H 0 0 0 0 0 0 0.0961 1.9097 -0.5223 H 0 0 0 0 0 0 3.8010 -0.0322 -1.5738 H 0 0 0 0 0 0 5.7862 1.4430 -1.7402 H 0 0 0 0 0 0 3.9410 4.2665 0.9222 H 0 0 0 0 0 0 1.9475 2.8052 1.1130 H 0 0 0 0 0 0 1.0212 -3.6024 -0.3974 H 0 0 0 0 0 0 2.6696 -5.4096 0.0984 H 0 0 0 0 0 0 5.3889 -2.7197 1.6489 H 0 0 0 0 0 0 3.8715 -0.7926 1.2327 H 0 0 0 0 0 0 -6.6510 -0.8666 0.6901 H 0 0 0 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 28 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 28 1 M END > ZINC03815709 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -1.28498 > 5.28096e-05 > 1 $$$$ ZINC03815779 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.6275 2.5008 0.0991 C 0 0 0 0 0 0 0.0059 1.1853 0.0673 N 0 0 0 0 0 0 -1.3620 0.9116 0.0650 C 0 0 0 0 0 0 -1.5105 -0.4576 0.0390 C 0 0 0 0 0 0 -0.2348 -1.0196 0.0209 N 0 0 0 0 0 0 0.6313 -0.0099 0.0214 C 0 0 0 0 0 0 2.0754 -0.2326 -0.0151 C 0 0 0 0 0 0 2.8972 0.4645 -0.9295 C 0 0 0 0 0 0 4.2880 0.2390 -0.9499 C 0 0 0 0 0 0 4.8541 -0.6917 -0.0581 C 0 0 0 0 0 0 4.0450 -1.4038 0.8478 C 0 0 0 0 0 0 2.6550 -1.1718 0.8658 C 0 0 0 0 0 0 6.6546 -0.9810 -0.0806 S 0 0 1 0 0 0 7.1676 -0.3446 -1.3737 O 0 0 0 0 0 0 7.0532 0.2126 1.2804 C 0 0 0 0 0 0 -2.7116 -1.3042 0.0242 C 0 0 0 0 0 0 -3.9357 -0.8545 0.5667 C 0 0 0 0 0 0 -5.0795 -1.6776 0.5359 C 0 0 0 0 0 0 -5.0075 -2.9608 -0.0368 C 0 0 0 0 0 0 -3.7929 -3.4215 -0.5768 C 0 0 0 0 0 0 -2.6517 -2.5953 -0.5445 C 0 0 0 0 0 0 -6.1044 -3.7507 -0.0664 F 0 0 0 0 0 0 -2.3657 1.9655 0.0622 C 0 0 0 0 0 0 -2.6383 2.7137 1.2197 C 0 0 0 0 0 0 -3.6384 3.6992 1.1686 C 0 0 0 0 0 0 -4.3606 3.9565 0.0618 N 0 0 0 0 0 0 -4.1004 3.2352 -1.0453 C 0 0 0 0 0 0 -3.1220 2.2281 -1.0915 C 0 0 0 0 0 0 0.7546 2.8684 -0.9188 H 0 0 0 0 0 0 0.0111 3.2052 0.6554 H 0 0 0 0 0 0 1.5996 2.4497 0.5892 H 0 0 0 0 0 0 2.4595 1.1645 -1.6255 H 0 0 0 0 0 0 4.9194 0.7667 -1.6512 H 0 0 0 0 0 0 4.4830 -2.1258 1.5211 H 0 0 0 0 0 0 2.0209 -1.7167 1.5508 H 0 0 0 0 0 0 7.3851 1.1595 0.8555 H 0 0 0 0 0 0 6.1850 0.4007 1.9116 H 0 0 0 0 0 0 7.8535 -0.1868 1.9022 H 0 0 0 0 0 0 -4.0019 0.1222 1.0187 H 0 0 0 0 0 0 -6.0122 -1.3278 0.9529 H 0 0 0 0 0 0 -3.7378 -4.4071 -1.0143 H 0 0 0 0 0 0 -1.7188 -2.9479 -0.9592 H 0 0 0 0 0 0 -2.0900 2.5346 2.1327 H 0 0 0 0 0 0 -3.8694 4.2912 2.0418 H 0 0 0 0 0 0 -4.6943 3.4628 -1.9182 H 0 0 0 0 0 0 -2.9493 1.6713 -2.0007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03815779 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_14_10_15 > -34.1576 > 8.54904e-05 > 1 $$$$ ZINC03815721 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.0405 2.3903 0.8256 C 0 0 0 0 0 0 4.1318 3.2797 0.7710 C 0 0 0 0 0 0 5.1800 3.0555 -0.1398 C 0 0 0 0 0 0 5.1360 1.9407 -0.9962 C 0 0 0 0 0 0 4.0451 1.0513 -0.9416 C 0 0 0 0 0 0 2.9894 1.2655 -0.0280 C 0 0 0 0 0 0 1.8566 0.3477 0.0207 C 0 0 0 0 0 0 1.7365 -1.0294 0.0622 C 0 0 0 0 0 0 0.3705 -1.3398 0.0454 N 0 0 0 0 0 0 -0.2906 -0.1862 0.0072 C 0 0 0 0 0 0 0.5664 0.8397 -0.0055 N 0 0 0 0 0 0 -1.7499 -0.0728 -0.0221 C 0 0 0 0 0 0 -2.5452 -1.2339 -0.1668 C 0 0 0 0 0 0 -3.9515 -1.1403 -0.2023 C 0 0 0 0 0 0 -4.5660 0.1213 -0.0930 C 0 0 0 0 0 0 -3.7888 1.2849 0.0548 C 0 0 0 0 0 0 -2.3823 1.1888 0.0880 C 0 0 0 0 0 0 -6.3503 0.2657 -0.1223 S 0 0 0 0 0 0 -6.9336 -1.0788 -0.2137 O 0 0 0 0 0 0 -6.7385 1.3361 -1.0490 O 0 0 0 0 0 0 -6.7017 0.8250 1.4425 N 0 0 0 0 0 0 2.7396 -2.1023 0.1250 C 0 0 0 0 0 0 2.4339 -3.3939 -0.3478 C 0 0 0 0 0 0 3.4129 -4.3962 -0.2717 C 0 0 0 0 0 0 4.6425 -4.1852 0.2332 N 0 0 0 0 0 0 4.9353 -2.9542 0.6912 C 0 0 0 0 0 0 4.0240 -1.8870 0.6604 C 0 0 0 0 0 0 6.2277 3.9107 -0.1916 F 0 0 0 0 0 0 2.2503 2.5731 1.5395 H 0 0 0 0 0 0 4.1721 4.1354 1.4285 H 0 0 0 0 0 0 5.9419 1.7718 -1.6951 H 0 0 0 0 0 0 4.0254 0.2005 -1.6086 H 0 0 0 0 0 0 0.3227 1.8144 -0.0672 H 0 0 0 0 0 0 -2.0751 -2.2039 -0.2531 H 0 0 0 0 0 0 -4.5580 -2.0276 -0.3153 H 0 0 0 0 0 0 -4.2844 2.2418 0.1387 H 0 0 0 0 0 0 -1.8029 2.0921 0.2026 H 0 0 0 0 0 0 -6.6118 0.0467 2.0915 H 0 0 0 0 0 0 -7.6562 1.1780 1.4418 H 0 0 0 0 0 0 1.4598 -3.6130 -0.7602 H 0 0 0 0 0 0 3.2040 -5.3943 -0.6274 H 0 0 0 0 0 0 5.9270 -2.8157 1.0960 H 0 0 0 0 0 0 4.3129 -0.9218 1.0496 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03815721 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -46.7198 > 0.00012591 > 1 $$$$ ZINC03832090 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 7.5643 -1.2767 -0.3312 C 0 0 0 0 0 0 6.8119 -0.0603 0.1968 C 0 0 0 0 0 0 7.4574 0.8908 0.6340 O 0 0 0 0 0 0 5.3210 -0.0903 0.1546 C 0 0 0 0 0 0 4.5943 1.0044 0.6731 C 0 0 0 0 0 0 3.1860 1.0090 0.6510 C 0 0 0 0 0 0 2.4709 -0.0847 0.1115 C 0 0 0 0 0 0 3.1983 -1.1773 -0.4150 C 0 0 0 0 0 0 4.6070 -1.1823 -0.3919 C 0 0 0 0 0 0 1.0448 -0.0503 0.0799 N 0 0 0 0 0 0 0.1581 -1.0695 0.1173 C 0 0 0 0 0 0 0.4278 -2.2692 0.1677 O 0 0 0 0 0 0 -1.1677 -0.4587 0.0676 C 0 0 0 0 0 0 -0.9835 0.8754 0.0661 C 0 0 0 0 0 0 0.3564 1.1422 0.0702 N 0 0 0 0 0 0 -1.9585 1.9629 -0.1033 C 0 0 0 0 0 0 -3.0641 1.8373 -0.9616 C 0 0 0 0 0 0 -3.9499 2.9215 -1.0756 C 0 0 0 0 0 0 -3.7848 4.0783 -0.4059 N 0 0 0 0 0 0 -2.7215 4.1947 0.4117 C 0 0 0 0 0 0 -1.7775 3.1699 0.5937 C 0 0 0 0 0 0 -2.4514 -1.1917 0.1291 C 0 0 0 0 0 0 -3.4968 -0.7390 0.9661 C 0 0 0 0 0 0 -4.7225 -1.4321 1.0077 C 0 0 0 0 0 0 -4.9106 -2.5809 0.2172 C 0 0 0 0 0 0 -3.8727 -3.0385 -0.6156 C 0 0 0 0 0 0 -2.6463 -2.3467 -0.6612 C 0 0 0 0 0 0 -6.0890 -3.2446 0.2573 F 0 0 0 0 0 0 7.3500 -1.4262 -1.3889 H 0 0 0 0 0 0 8.6382 -1.1314 -0.2155 H 0 0 0 0 0 0 7.2774 -2.1703 0.2221 H 0 0 0 0 0 0 5.1194 1.8492 1.0981 H 0 0 0 0 0 0 2.6636 1.8566 1.0696 H 0 0 0 0 0 0 2.6856 -2.0249 -0.8466 H 0 0 0 0 0 0 5.1207 -2.0391 -0.8019 H 0 0 0 0 0 0 0.6944 1.8848 -0.5256 H 0 0 0 0 0 0 -3.2405 0.9326 -1.5248 H 0 0 0 0 0 0 -4.8115 2.8596 -1.7238 H 0 0 0 0 0 0 -2.6194 5.1332 0.9364 H 0 0 0 0 0 0 -0.9463 3.3099 1.2688 H 0 0 0 0 0 0 -3.3656 0.1390 1.5818 H 0 0 0 0 0 0 -5.5214 -1.0863 1.6466 H 0 0 0 0 0 0 -4.0203 -3.9229 -1.2172 H 0 0 0 0 0 0 -1.8563 -2.7115 -1.3022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03832090 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -0.571659 > 0.000106864 > 1 $$$$ ZINC03815747 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.3750 -0.3245 -2.3893 C 0 0 0 0 0 0 2.7456 1.4185 -1.9946 S 0 0 0 0 0 0 1.4921 2.1850 -2.0591 O 0 0 0 0 0 0 3.8646 1.8091 -2.8618 O 0 0 0 0 0 0 3.3289 1.4166 -0.2875 C 0 0 0 0 0 0 4.6640 1.8243 -0.0701 C 0 0 0 0 0 0 5.2061 1.8403 1.2284 C 0 0 0 0 0 0 4.4149 1.4410 2.3193 C 0 0 0 0 0 0 3.0862 1.0265 2.1088 C 0 0 0 0 0 0 2.5220 1.0068 0.8115 C 0 0 0 0 0 0 1.1373 0.5415 0.6988 C 0 0 0 0 0 0 0.6659 -0.4880 1.3971 N 0 0 0 0 0 0 -0.6902 -0.6235 1.0726 C 0 0 0 0 0 0 -0.9980 0.3431 0.1332 C 0 0 0 0 0 0 0.1641 1.0671 -0.0494 N 0 0 0 0 0 0 -2.1959 0.6664 -0.6363 C 0 0 0 0 0 0 -2.9957 -0.3598 -1.1874 C 0 0 0 0 0 0 -4.1445 -0.0479 -1.9403 C 0 0 0 0 0 0 -4.5025 1.2946 -2.1569 C 0 0 0 0 0 0 -3.7093 2.3246 -1.6205 C 0 0 0 0 0 0 -2.5610 2.0125 -0.8665 C 0 0 0 0 0 0 -5.6066 1.5944 -2.8802 F 0 0 0 0 0 0 -1.5018 -1.6665 1.7149 C 0 0 0 0 0 0 -2.8887 -1.5150 1.9030 C 0 0 0 0 0 0 -3.6070 -2.5481 2.5252 C 0 0 0 0 0 0 -3.0325 -3.6857 2.9577 N 0 0 0 0 0 0 -1.7050 -3.8286 2.7886 C 0 0 0 0 0 0 -0.9017 -2.8547 2.1759 C 0 0 0 0 0 0 1.5842 -0.7029 -1.7472 H 0 0 0 0 0 0 2.0561 -0.3744 -3.4288 H 0 0 0 0 0 0 3.2804 -0.9140 -2.2592 H 0 0 0 0 0 0 5.2774 2.1331 -0.9047 H 0 0 0 0 0 0 6.2274 2.1579 1.3856 H 0 0 0 0 0 0 4.8268 1.4487 3.3190 H 0 0 0 0 0 0 2.4905 0.7140 2.9558 H 0 0 0 0 0 0 0.2966 1.8043 -0.7404 H 0 0 0 0 0 0 -2.7337 -1.3977 -1.0380 H 0 0 0 0 0 0 -4.7538 -0.8364 -2.3567 H 0 0 0 0 0 0 -3.9858 3.3545 -1.7909 H 0 0 0 0 0 0 -1.9676 2.8196 -0.4611 H 0 0 0 0 0 0 -3.4007 -0.6195 1.5817 H 0 0 0 0 0 0 -4.6720 -2.4582 2.6806 H 0 0 0 0 0 0 -1.2705 -4.7484 3.1514 H 0 0 0 0 0 0 0.1610 -3.0139 2.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03815747 > 9 > CORINA 3.44 0027 09.01.2008 > 0.98 > -59.1226 > 0.000114565 > 1 $$$$ ZINC03815727 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.2577 -0.8636 -0.3016 C 0 0 0 0 0 0 -2.8598 -1.0121 -0.2161 C 0 0 0 0 0 0 -2.0171 0.1210 -0.1893 C 0 0 0 0 0 0 -2.5978 1.4085 -0.2519 C 0 0 0 0 0 0 -3.9964 1.5579 -0.3371 C 0 0 0 0 0 0 -4.8328 0.4232 -0.3590 C 0 0 0 0 0 0 -6.3399 0.5852 -0.4481 C 0 0 0 0 0 0 -7.0232 -0.1644 0.5937 N 0 0 0 0 0 0 -8.3518 -0.2744 0.6754 C 0 0 0 0 0 0 -9.1233 0.2439 -0.1267 O 0 0 0 0 0 0 -0.5657 -0.0472 -0.1024 C 0 0 0 0 0 0 0.0494 -1.2203 0.0264 N 0 0 0 0 0 0 1.4248 -0.9594 0.0731 C 0 0 0 0 0 0 1.5995 0.4074 -0.0445 C 0 0 0 0 0 0 0.3307 0.9436 -0.1439 N 0 0 0 0 0 0 2.7680 1.2788 -0.1047 C 0 0 0 0 0 0 3.8460 0.9720 -0.9642 C 0 0 0 0 0 0 4.9716 1.8162 -1.0301 C 0 0 0 0 0 0 5.0285 2.9780 -0.2395 C 0 0 0 0 0 0 3.9584 3.2944 0.6170 C 0 0 0 0 0 0 2.8325 2.4502 0.6829 C 0 0 0 0 0 0 6.1095 3.7899 -0.3023 F 0 0 0 0 0 0 2.3830 -2.0626 0.2338 C 0 0 0 0 0 0 2.0443 -3.3676 -0.1754 C 0 0 0 0 0 0 2.9806 -4.3988 -0.0064 C 0 0 0 0 0 0 4.1995 -4.2038 0.5302 N 0 0 0 0 0 0 4.5234 -2.9597 0.9276 C 0 0 0 0 0 0 3.6556 -1.8635 0.8027 C 0 0 0 0 0 0 -4.8851 -1.7432 -0.3311 H 0 0 0 0 0 0 -2.4316 -2.0040 -0.1742 H 0 0 0 0 0 0 -1.9823 2.2947 -0.2339 H 0 0 0 0 0 0 -4.4244 2.5494 -0.3834 H 0 0 0 0 0 0 -6.6726 0.2407 -1.4293 H 0 0 0 0 0 0 -6.6167 1.6384 -0.3735 H 0 0 0 0 0 0 -6.4538 -0.6088 1.2966 H 0 0 0 0 0 0 -8.6523 -0.8797 1.5445 H 0 0 0 0 0 0 0.1242 1.9210 -0.2661 H 0 0 0 0 0 0 3.8166 0.0841 -1.5805 H 0 0 0 0 0 0 5.7943 1.5765 -1.6875 H 0 0 0 0 0 0 4.0085 4.1859 1.2244 H 0 0 0 0 0 0 2.0251 2.7038 1.3548 H 0 0 0 0 0 0 1.0770 -3.5741 -0.6098 H 0 0 0 0 0 0 2.7456 -5.4077 -0.3119 H 0 0 0 0 0 0 5.5052 -2.8340 1.3600 H 0 0 0 0 0 0 3.9677 -0.8883 1.1464 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC03815727 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -40.708 > 0.000107222 > 1 $$$$ ZINC03815746 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.9060 -1.1027 1.1968 C 0 0 0 0 0 0 -5.5933 -0.3691 -0.4394 S 0 0 0 0 0 0 -6.7837 0.4119 -0.8029 O 0 0 0 0 0 0 -5.1142 -1.4442 -1.3183 O 0 0 0 0 0 0 -4.2413 0.7676 -0.1572 C 0 0 0 0 0 0 -4.5088 2.1252 0.1038 C 0 0 0 0 0 0 -3.4401 3.0079 0.3559 C 0 0 0 0 0 0 -2.1141 2.5273 0.3565 C 0 0 0 0 0 0 -1.8465 1.1600 0.1100 C 0 0 0 0 0 0 -2.9214 0.2810 -0.1468 C 0 0 0 0 0 0 -0.4781 0.6496 0.1111 C 0 0 0 0 0 0 -0.1639 -0.6375 0.2196 N 0 0 0 0 0 0 1.2340 -0.7211 0.1767 C 0 0 0 0 0 0 1.7296 0.5620 0.0304 C 0 0 0 0 0 0 0.6268 1.3934 0.0015 N 0 0 0 0 0 0 3.0694 1.1204 -0.1139 C 0 0 0 0 0 0 3.9837 0.5580 -1.0320 C 0 0 0 0 0 0 5.2754 1.1002 -1.1792 C 0 0 0 0 0 0 5.6643 2.2129 -0.4119 C 0 0 0 0 0 0 4.7599 2.7826 0.5025 C 0 0 0 0 0 0 3.4678 2.2406 0.6497 C 0 0 0 0 0 0 6.9051 2.7348 -0.5525 F 0 0 0 0 0 0 1.9014 -2.0256 0.2923 C 0 0 0 0 0 0 1.2306 -3.2062 -0.0835 C 0 0 0 0 0 0 1.8949 -4.4358 0.0412 C 0 0 0 0 0 0 3.1533 -4.5469 0.5058 N 0 0 0 0 0 0 3.7944 -3.4215 0.8706 C 0 0 0 0 0 0 3.2150 -2.1458 0.7849 C 0 0 0 0 0 0 -6.1785 -0.3132 1.8931 H 0 0 0 0 0 0 -6.7248 -1.8122 1.0981 H 0 0 0 0 0 0 -5.0073 -1.6169 1.5308 H 0 0 0 0 0 0 -5.5300 2.4805 0.0994 H 0 0 0 0 0 0 -3.6394 4.0525 0.5497 H 0 0 0 0 0 0 -1.3090 3.2178 0.5600 H 0 0 0 0 0 0 -2.7420 -0.7671 -0.3436 H 0 0 0 0 0 0 0.6586 2.3905 -0.1339 H 0 0 0 0 0 0 3.6998 -0.2959 -1.6314 H 0 0 0 0 0 0 5.9717 0.6656 -1.8812 H 0 0 0 0 0 0 5.0648 3.6349 1.0914 H 0 0 0 0 0 0 2.7912 2.6851 1.3651 H 0 0 0 0 0 0 0.2189 -3.1689 -0.4608 H 0 0 0 0 0 0 1.4033 -5.3553 -0.2406 H 0 0 0 0 0 0 4.8006 -3.5417 1.2443 H 0 0 0 0 0 0 3.7758 -1.2780 1.0994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03815746 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -57.0895 > 6.94678e-05 > 1 $$$$ ZINC03815710 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.7330 -0.8677 -1.6533 C 0 0 0 0 0 0 -6.8027 -0.4849 0.1230 S 0 0 0 0 0 0 -8.0633 0.2081 0.4105 O 0 0 0 0 0 0 -6.3769 -1.6581 0.8956 O 0 0 0 0 0 0 -5.5813 0.7126 0.3186 N 0 0 0 0 0 0 -4.2394 0.6221 0.2501 C 0 0 0 0 0 0 -3.5697 -0.5985 0.0089 C 0 0 0 0 0 0 -2.1631 -0.6432 -0.0516 C 0 0 0 0 0 0 -1.4005 0.5328 0.1233 C 0 0 0 0 0 0 -2.0711 1.7516 0.3620 C 0 0 0 0 0 0 -3.4772 1.7955 0.4270 C 0 0 0 0 0 0 0.0613 0.4977 0.0698 C 0 0 0 0 0 0 0.8371 1.5781 0.0381 N 0 0 0 0 0 0 2.1631 1.1285 -0.0081 C 0 0 0 0 0 0 2.1412 -0.2542 0.0109 C 0 0 0 0 0 0 0.8076 -0.6111 0.0520 N 0 0 0 0 0 0 3.1741 -1.2843 0.0243 C 0 0 0 0 0 0 4.2631 -1.1941 0.9193 C 0 0 0 0 0 0 5.2574 -2.1916 0.9397 C 0 0 0 0 0 0 5.1703 -3.2914 0.0675 C 0 0 0 0 0 0 4.0877 -3.3926 -0.8249 C 0 0 0 0 0 0 3.0930 -2.3950 -0.8453 C 0 0 0 0 0 0 6.1253 -4.2504 0.0863 F 0 0 0 0 0 0 3.2705 2.0932 -0.0733 C 0 0 0 0 0 0 3.1085 3.4007 0.4261 C 0 0 0 0 0 0 4.1843 4.2979 0.3468 C 0 0 0 0 0 0 5.3764 3.9705 -0.1854 N 0 0 0 0 0 0 5.5321 2.7243 -0.6686 C 0 0 0 0 0 0 4.5160 1.7564 -0.6372 C 0 0 0 0 0 0 -6.9297 0.0397 -2.2195 H 0 0 0 0 0 0 -5.7543 -1.2684 -1.9023 H 0 0 0 0 0 0 -7.5007 -1.6083 -1.8690 H 0 0 0 0 0 0 -5.9496 1.5823 0.6707 H 0 0 0 0 0 0 -4.1180 -1.5197 -0.1185 H 0 0 0 0 0 0 -1.6831 -1.5921 -0.2345 H 0 0 0 0 0 0 -1.5035 2.6612 0.4998 H 0 0 0 0 0 0 -3.9604 2.7439 0.6126 H 0 0 0 0 0 0 0.4636 -1.5555 0.1067 H 0 0 0 0 0 0 4.3434 -0.3565 1.5983 H 0 0 0 0 0 0 6.0892 -2.1174 1.6246 H 0 0 0 0 0 0 4.0272 -4.2376 -1.4946 H 0 0 0 0 0 0 2.2748 -2.4846 -1.5453 H 0 0 0 0 0 0 2.1697 3.7113 0.8608 H 0 0 0 0 0 0 4.0861 5.3057 0.7225 H 0 0 0 0 0 0 6.4967 2.4916 -1.0950 H 0 0 0 0 0 0 4.6964 0.7736 -1.0473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC03815710 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -81.6979 > 4.37708e-05 > 1 $$$$ ZINC04617917 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.6305 1.3199 0.8831 C 0 0 0 0 0 0 -2.2381 1.2234 0.6934 C 0 0 0 0 0 0 -1.6002 -0.0359 0.6841 C 0 0 0 0 0 0 -2.3786 -1.2010 0.8693 C 0 0 0 0 0 0 -3.7707 -1.1060 1.0628 C 0 0 0 0 0 0 -4.4042 0.1547 1.0673 C 0 0 0 0 0 0 -5.9087 0.2592 1.2880 C 0 0 0 0 0 0 -6.7608 0.0672 0.0313 C 0 0 0 0 0 0 -6.2171 -0.2063 -1.1086 N 0 0 0 0 0 0 -7.0615 -0.3501 -2.1198 C 0 0 0 0 0 0 -7.7922 -0.4793 -3.0092 N 0 0 0 0 0 0 -8.1102 0.2161 0.2955 N 0 0 0 0 0 0 -0.1553 -0.1242 0.4724 C 0 0 0 0 0 0 0.5186 -1.2475 0.2051 N 0 0 0 0 0 0 1.8584 -0.9469 0.0537 C 0 0 0 0 0 0 1.9675 0.4118 0.2611 C 0 0 0 0 0 0 0.6832 0.9115 0.5128 N 0 0 0 0 0 0 3.1346 1.3010 0.2633 C 0 0 0 0 0 0 4.4038 0.8337 0.6670 C 0 0 0 0 0 0 5.5191 1.6955 0.6595 C 0 0 0 0 0 0 5.3701 3.0340 0.2511 C 0 0 0 0 0 0 4.1078 3.5114 -0.1475 C 0 0 0 0 0 0 2.9951 2.6463 -0.1392 C 0 0 0 0 0 0 6.4396 3.8612 0.2431 F 0 0 0 0 0 0 2.8199 -1.9834 -0.2874 C 0 0 0 0 0 0 3.7757 -1.7794 -1.2966 C 0 0 0 0 0 0 4.6775 -2.8142 -1.5960 C 0 0 0 0 0 0 4.6784 -3.9976 -0.9540 N 0 0 0 0 0 0 3.7588 -4.1930 0.0097 C 0 0 0 0 0 0 2.8097 -3.2230 0.3746 C 0 0 0 0 0 0 -4.1003 2.2924 0.8794 H 0 0 0 0 0 0 -1.6528 2.1200 0.5484 H 0 0 0 0 0 0 -1.9170 -2.1759 0.8683 H 0 0 0 0 0 0 -4.3549 -2.0046 1.1974 H 0 0 0 0 0 0 -6.1973 -0.4848 2.0315 H 0 0 0 0 0 0 -6.1293 1.2339 1.7249 H 0 0 0 0 0 0 -8.4842 0.4327 1.2065 H 0 0 0 0 0 0 -8.8220 0.1276 -0.4140 H 0 0 0 0 0 0 0.1090 -2.1594 0.0862 H 0 0 0 0 0 0 4.5197 -0.1891 0.9908 H 0 0 0 0 0 0 6.4881 1.3334 0.9693 H 0 0 0 0 0 0 3.9939 4.5394 -0.4573 H 0 0 0 0 0 0 2.0234 3.0075 -0.4420 H 0 0 0 0 0 0 3.8074 -0.8518 -1.8480 H 0 0 0 0 0 0 5.4193 -2.6871 -2.3706 H 0 0 0 0 0 0 3.7815 -5.1511 0.5076 H 0 0 0 0 0 0 2.1017 -3.4262 1.1636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC04617917 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -46.5985 > 5.64996e-05 > 1 $$$$ ZINC03815615 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.7604 -1.3277 -0.5786 C 0 0 0 0 0 0 -2.3672 -1.3760 -0.3783 C 0 0 0 0 0 0 -1.5656 -0.2434 -0.6410 C 0 0 0 0 0 0 -2.1798 0.9391 -1.1126 C 0 0 0 0 0 0 -3.5723 0.9862 -1.3176 C 0 0 0 0 0 0 -4.3682 -0.1462 -1.0491 C 0 0 0 0 0 0 -5.8765 -0.0999 -1.2471 C 0 0 0 0 0 0 -6.6493 0.1190 -0.0208 N 0 0 0 0 0 0 -6.3999 0.9937 0.9799 C 0 0 0 0 0 0 -5.6187 1.9295 0.9221 O 0 0 0 0 0 0 -7.1346 0.8004 2.0681 N 0 0 0 0 0 0 -7.2733 -1.0884 0.4018 O 0 0 0 0 0 0 -0.1228 -0.2972 -0.4091 C 0 0 0 0 0 0 0.5633 -1.4144 -0.1796 N 0 0 0 0 0 0 1.9027 -1.0428 -0.0064 C 0 0 0 0 0 0 1.9832 0.3304 -0.1513 C 0 0 0 0 0 0 0.6935 0.7608 -0.3932 N 0 0 0 0 0 0 3.0817 1.2904 -0.1219 C 0 0 0 0 0 0 4.2669 1.0448 -0.8499 C 0 0 0 0 0 0 5.3252 1.9741 -0.8296 C 0 0 0 0 0 0 5.2068 3.1607 -0.0838 C 0 0 0 0 0 0 4.0290 3.4167 0.6413 C 0 0 0 0 0 0 2.9705 2.4872 0.6210 C 0 0 0 0 0 0 6.2233 4.0543 -0.0638 F 0 0 0 0 0 0 2.9211 -2.0616 0.2859 C 0 0 0 0 0 0 2.7300 -3.3980 -0.1171 C 0 0 0 0 0 0 3.7201 -4.3469 0.1790 C 0 0 0 0 0 0 4.8566 -4.0434 0.8333 N 0 0 0 0 0 0 5.0389 -2.7689 1.2251 C 0 0 0 0 0 0 4.1069 -1.7489 0.9780 C 0 0 0 0 0 0 -4.3621 -2.2002 -0.3678 H 0 0 0 0 0 0 -1.9113 -2.2862 -0.0149 H 0 0 0 0 0 0 -1.5959 1.8222 -1.3208 H 0 0 0 0 0 0 -4.0323 1.9023 -1.6605 H 0 0 0 0 0 0 -6.1974 -1.0156 -1.7461 H 0 0 0 0 0 0 -6.1168 0.7105 -1.9362 H 0 0 0 0 0 0 -7.9304 0.1872 2.0043 H 0 0 0 0 0 0 -7.0139 1.4628 2.8160 H 0 0 0 0 0 0 -6.9347 -1.1730 1.2843 H 0 0 0 0 0 0 0.4189 1.7165 -0.5497 H 0 0 0 0 0 0 4.3723 0.1388 -1.4305 H 0 0 0 0 0 0 6.2302 1.7810 -1.3863 H 0 0 0 0 0 0 3.9438 4.3279 1.2146 H 0 0 0 0 0 0 2.0775 2.6962 1.1925 H 0 0 0 0 0 0 1.8328 -3.6903 -0.6432 H 0 0 0 0 0 0 3.5977 -5.3777 -0.1191 H 0 0 0 0 0 0 5.9564 -2.5556 1.7534 H 0 0 0 0 0 0 4.3035 -0.7445 1.3231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03815615 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -65.59 > 5.44877e-05 > 1 $$$$ ZINC03815772 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.3870 -1.1798 0.2250 C 0 0 0 0 0 0 -7.5850 0.4478 0.2807 S 0 0 0 0 0 0 -7.7987 1.0149 1.6161 O 0 0 0 0 0 0 -7.9476 1.1885 -0.9332 O 0 0 0 0 0 0 -5.9319 0.0488 0.1730 N 0 0 1 0 0 0 -5.2472 -0.0226 -1.1106 C 0 0 0 0 0 0 -3.7452 -0.0824 -0.9245 C 0 0 0 0 0 0 -2.9826 1.1028 -0.9271 C 0 0 0 0 0 0 -1.5875 1.0482 -0.7368 C 0 0 0 0 0 0 -0.9400 -0.1928 -0.5364 C 0 0 0 0 0 0 -1.7130 -1.3753 -0.5266 C 0 0 0 0 0 0 -3.1076 -1.3214 -0.7166 C 0 0 0 0 0 0 0.5080 -0.2624 -0.3346 C 0 0 0 0 0 0 1.1965 -1.3942 -0.2077 N 0 0 0 0 0 0 2.5401 -1.0395 -0.0320 C 0 0 0 0 0 0 2.6211 0.3405 -0.0709 C 0 0 0 0 0 0 1.3280 0.7901 -0.2531 N 0 0 0 0 0 0 3.7221 1.2943 0.0097 C 0 0 0 0 0 0 4.8874 1.1093 -0.7666 C 0 0 0 0 0 0 5.9483 2.0332 -0.6967 C 0 0 0 0 0 0 5.8525 3.1537 0.1479 C 0 0 0 0 0 0 4.6946 3.3490 0.9223 C 0 0 0 0 0 0 3.6333 2.4250 0.8524 C 0 0 0 0 0 0 6.8713 4.0422 0.2156 F 0 0 0 0 0 0 3.5617 -2.0792 0.1587 C 0 0 0 0 0 0 3.3565 -3.3813 -0.3388 C 0 0 0 0 0 0 4.3503 -4.3512 -0.1385 C 0 0 0 0 0 0 5.5030 -4.0993 0.5091 N 0 0 0 0 0 0 5.6990 -2.8582 0.9910 C 0 0 0 0 0 0 4.7647 -1.8210 0.8435 C 0 0 0 0 0 0 -8.0312 -1.7817 1.0580 H 0 0 0 0 0 0 -9.4612 -1.0289 0.3145 H 0 0 0 0 0 0 -8.1618 -1.6604 -0.7236 H 0 0 0 0 0 0 -5.3748 0.2872 0.9921 H 0 0 0 0 0 0 -5.6018 -0.8927 -1.6643 H 0 0 0 0 0 0 -5.5038 0.8545 -1.7074 H 0 0 0 0 0 0 -3.4670 2.0580 -1.0744 H 0 0 0 0 0 0 -1.0267 1.9702 -0.7480 H 0 0 0 0 0 0 -1.2339 -2.3317 -0.3696 H 0 0 0 0 0 0 -3.6851 -2.2347 -0.6995 H 0 0 0 0 0 0 1.0585 1.7559 -0.3395 H 0 0 0 0 0 0 4.9757 0.2545 -1.4228 H 0 0 0 0 0 0 6.8382 1.8866 -1.2907 H 0 0 0 0 0 0 4.6272 4.2093 1.5717 H 0 0 0 0 0 0 2.7564 2.5860 1.4629 H 0 0 0 0 0 0 2.4464 -3.6322 -0.8638 H 0 0 0 0 0 0 4.2175 -5.3565 -0.5101 H 0 0 0 0 0 0 6.6296 -2.6866 1.5115 H 0 0 0 0 0 0 4.9734 -0.8459 1.2582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03815772 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -90.6932 > 8.10764e-05 > 1 $$$$ ZINC04617913 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.2336 0.6307 2.2032 C 0 0 0 0 0 0 5.6712 -0.2917 1.1039 C 0 0 1 0 0 0 4.1598 -0.1662 0.9155 C 0 0 0 0 0 0 3.3541 -1.3240 0.8833 C 0 0 0 0 0 0 1.9619 -1.2181 0.6982 C 0 0 0 0 0 0 1.3519 0.0450 0.5398 C 0 0 0 0 0 0 2.1608 1.2034 0.5645 C 0 0 0 0 0 0 3.5537 1.0977 0.7468 C 0 0 0 0 0 0 -0.0968 0.1425 0.3555 C 0 0 0 0 0 0 -0.8015 1.2790 0.3475 N 0 0 0 0 0 0 -2.1347 0.9843 0.1369 C 0 0 0 0 0 0 -2.2081 -0.3889 0.0387 C 0 0 0 0 0 0 -0.9096 -0.8974 0.1705 N 0 0 0 0 0 0 -3.3523 -1.2881 -0.1508 C 0 0 0 0 0 0 -4.6303 -0.9536 0.3462 C 0 0 0 0 0 0 -5.7232 -1.8224 0.1529 C 0 0 0 0 0 0 -5.5428 -3.0359 -0.5368 C 0 0 0 0 0 0 -4.2714 -3.3818 -1.0306 C 0 0 0 0 0 0 -3.1812 -2.5099 -0.8359 C 0 0 0 0 0 0 -6.5910 -3.8693 -0.7234 F 0 0 0 0 0 0 -3.1247 2.0451 0.0397 C 0 0 0 0 0 0 -4.0832 2.0476 -0.9874 C 0 0 0 0 0 0 -5.0126 3.0995 -1.0453 C 0 0 0 0 0 0 -5.0366 4.1093 -0.1552 N 0 0 0 0 0 0 -4.1151 4.1073 0.8263 C 0 0 0 0 0 0 -3.1395 3.1050 0.9624 C 0 0 0 0 0 0 6.4189 -0.1726 -0.1543 N 0 0 0 0 0 0 6.3854 -1.0710 -1.1646 C 0 0 0 0 0 0 5.9684 -2.2145 -1.0709 O 0 0 0 0 0 0 6.8968 -0.6295 -2.3069 N 0 0 0 0 0 0 6.4823 1.1807 -0.5977 O 0 0 0 0 0 0 5.7375 0.4431 3.1556 H 0 0 0 0 0 0 7.3001 0.4571 2.3467 H 0 0 0 0 0 0 6.1040 1.6861 1.9659 H 0 0 0 0 0 0 5.8547 -1.3085 1.4579 H 0 0 0 0 0 0 3.8014 -2.3027 0.9872 H 0 0 0 0 0 0 1.3561 -2.1128 0.6741 H 0 0 0 0 0 0 1.7239 2.1815 0.4372 H 0 0 0 0 0 0 4.1579 1.9931 0.7538 H 0 0 0 0 0 0 -0.4215 2.2046 0.4558 H 0 0 0 0 0 0 -4.7705 -0.0292 0.8850 H 0 0 0 0 0 0 -6.6990 -1.5621 0.5351 H 0 0 0 0 0 0 -4.1333 -4.3149 -1.5561 H 0 0 0 0 0 0 -2.2026 -2.7716 -1.2107 H 0 0 0 0 0 0 -4.0972 1.2659 -1.7319 H 0 0 0 0 0 0 -5.7574 3.1299 -1.8268 H 0 0 0 0 0 0 -4.1576 4.9286 1.5263 H 0 0 0 0 0 0 -2.4311 3.1444 1.7760 H 0 0 0 0 0 0 7.4181 0.2318 -2.2934 H 0 0 0 0 0 0 6.9326 -1.2825 -3.0717 H 0 0 0 0 0 0 6.0138 1.1252 -1.4208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04617913 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_27_3_1_35 > -79.5478 > 8.16619e-05 > 1 $$$$ ZINC03815761 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -10.1553 0.0176 -1.0826 C 0 0 0 0 0 0 -10.5694 -1.5018 0.8002 C 0 0 0 0 0 0 -8.2461 -0.9898 0.1520 C 0 0 0 0 0 0 -7.2186 0.1437 -0.0195 C 0 0 0 0 0 0 -5.7668 -0.3508 0.0218 C 0 0 0 0 0 0 -4.9409 0.7894 -0.1370 O 0 0 0 0 0 0 -3.5734 0.6232 -0.1125 C 0 0 0 0 0 0 -2.7912 1.7875 -0.2350 C 0 0 0 0 0 0 -1.3854 1.7173 -0.2176 C 0 0 0 0 0 0 -0.7308 0.4750 -0.0780 C 0 0 0 0 0 0 -1.5109 -0.6969 0.0418 C 0 0 0 0 0 0 -2.9190 -0.6262 0.0257 C 0 0 0 0 0 0 0.7320 0.4168 -0.0636 C 0 0 0 0 0 0 1.5223 1.4858 -0.0212 N 0 0 0 0 0 0 2.8440 1.0202 -0.0190 C 0 0 0 0 0 0 2.8030 -0.3617 -0.0519 C 0 0 0 0 0 0 1.4648 -0.7009 -0.0883 N 0 0 0 0 0 0 3.8185 -1.4080 -0.0272 C 0 0 0 0 0 0 4.8546 -1.3766 0.9323 C 0 0 0 0 0 0 5.8311 -2.3913 0.9646 C 0 0 0 0 0 0 5.7789 -3.4492 0.0394 C 0 0 0 0 0 0 4.7501 -3.4906 -0.9188 C 0 0 0 0 0 0 3.7731 -2.4760 -0.9513 C 0 0 0 0 0 0 6.7151 -4.4259 0.0708 F 0 0 0 0 0 0 3.9652 1.9707 0.0053 C 0 0 0 0 0 0 3.7916 3.2653 0.5335 C 0 0 0 0 0 0 4.8814 4.1493 0.5404 C 0 0 0 0 0 0 6.0964 3.8203 0.0649 N 0 0 0 0 0 0 6.2643 2.5867 -0.4454 C 0 0 0 0 0 0 5.2359 1.6325 -0.4985 C 0 0 0 0 0 0 -9.6491 -0.4951 0.2162 N 0 3 0 0 0 0 -11.1817 0.3761 -0.9864 H 0 0 0 0 0 0 -9.5622 0.8573 -1.4459 H 0 0 0 0 0 0 -10.1444 -0.7601 -1.8484 H 0 0 0 0 0 0 -10.2432 -1.8030 1.7972 H 0 0 0 0 0 0 -11.5790 -1.0993 0.8997 H 0 0 0 0 0 0 -10.6242 -2.3972 0.1781 H 0 0 0 0 0 0 -8.1429 -1.7228 -0.6508 H 0 0 0 0 0 0 -8.0118 -1.5175 1.0789 H 0 0 0 0 0 0 -7.3507 0.8904 0.7651 H 0 0 0 0 0 0 -7.3674 0.6614 -0.9675 H 0 0 0 0 0 0 -5.5864 -1.0661 -0.7826 H 0 0 0 0 0 0 -5.5590 -0.8403 0.9750 H 0 0 0 0 0 0 -3.2719 2.7490 -0.3423 H 0 0 0 0 0 0 -0.8061 2.6253 -0.3125 H 0 0 0 0 0 0 -1.0388 -1.6610 0.1535 H 0 0 0 0 0 0 -3.4713 -1.5477 0.1223 H 0 0 0 0 0 0 1.1127 -1.6432 -0.1046 H 0 0 0 0 0 0 4.9088 -0.5712 1.6517 H 0 0 0 0 0 0 6.6230 -2.3624 1.6986 H 0 0 0 0 0 0 4.7186 -4.3027 -1.6300 H 0 0 0 0 0 0 2.9980 -2.5186 -1.7027 H 0 0 0 0 0 0 2.8348 3.5772 0.9255 H 0 0 0 0 0 0 4.7754 5.1472 0.9397 H 0 0 0 0 0 0 7.2483 2.3532 -0.8245 H 0 0 0 0 0 0 5.4281 0.6599 -0.9269 H 0 0 0 0 0 0 -9.6520 0.2874 0.8587 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 31 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 31 1 M END > ZINC03815761 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 5.27833 > 7.38923e-05 > 1 $$$$ ZINC03815617 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.2162 1.0783 1.8256 C 0 0 0 0 0 0 5.7118 0.6137 0.4454 C 0 0 2 0 0 0 4.1862 0.5382 0.3860 C 0 0 0 0 0 0 3.4947 -0.6886 0.5045 C 0 0 0 0 0 0 2.0875 -0.7235 0.4530 C 0 0 0 0 0 0 1.3469 0.4687 0.2916 C 0 0 0 0 0 0 2.0380 1.6944 0.1837 C 0 0 0 0 0 0 3.4450 1.7287 0.2313 C 0 0 0 0 0 0 -0.1138 0.4426 0.2262 C 0 0 0 0 0 0 -0.8916 1.5190 0.3119 N 0 0 0 0 0 0 -2.2161 1.0761 0.2038 C 0 0 0 0 0 0 -2.1906 -0.2969 0.0388 C 0 0 0 0 0 0 -0.8575 -0.6562 0.0658 N 0 0 0 0 0 0 -3.2177 -1.3125 -0.1668 C 0 0 0 0 0 0 -4.2314 -1.1203 -1.1314 C 0 0 0 0 0 0 -5.2193 -2.1031 -1.3372 C 0 0 0 0 0 0 -5.2007 -3.2898 -0.5826 C 0 0 0 0 0 0 -4.1931 -3.4926 0.3777 C 0 0 0 0 0 0 -3.2049 -2.5097 0.5835 C 0 0 0 0 0 0 -6.1496 -4.2348 -0.7796 F 0 0 0 0 0 0 -3.3266 2.0360 0.2833 C 0 0 0 0 0 0 -3.1272 3.3882 -0.0584 C 0 0 0 0 0 0 -4.2072 4.2795 0.0301 C 0 0 0 0 0 0 -5.4379 3.9056 0.4268 N 0 0 0 0 0 0 -5.6297 2.6160 0.7597 C 0 0 0 0 0 0 -4.6130 1.6497 0.7062 C 0 0 0 0 0 0 6.4192 -0.5814 -0.0393 N 0 0 0 0 0 0 6.4398 -1.0474 -1.3091 C 0 0 0 0 0 0 6.1276 -0.3948 -2.2935 O 0 0 0 0 0 0 6.8478 -2.3005 -1.4171 N 0 0 0 0 0 0 6.6280 -1.5525 0.9924 O 0 0 0 0 0 0 5.8277 2.0699 2.0603 H 0 0 0 0 0 0 5.8898 0.4127 2.6250 H 0 0 0 0 0 0 7.3046 1.1438 1.8507 H 0 0 0 0 0 0 5.9926 1.3989 -0.2608 H 0 0 0 0 0 0 4.0357 -1.6146 0.6329 H 0 0 0 0 0 0 1.5883 -1.6757 0.5455 H 0 0 0 0 0 0 1.4860 2.6154 0.0591 H 0 0 0 0 0 0 3.9536 2.6780 0.1430 H 0 0 0 0 0 0 -0.5054 -1.5900 -0.0648 H 0 0 0 0 0 0 -4.2578 -0.2148 -1.7216 H 0 0 0 0 0 0 -5.9934 -1.9508 -2.0747 H 0 0 0 0 0 0 -4.1850 -4.4042 0.9565 H 0 0 0 0 0 0 -2.4449 -2.6783 1.3328 H 0 0 0 0 0 0 -2.1566 3.7364 -0.3805 H 0 0 0 0 0 0 -4.0804 5.3210 -0.2263 H 0 0 0 0 0 0 -6.6251 2.3457 1.0800 H 0 0 0 0 0 0 -4.8239 0.6300 0.9928 H 0 0 0 0 0 0 6.8974 -2.7345 -2.3206 H 0 0 0 0 0 0 7.0583 -2.7575 -0.5428 H 0 0 0 0 0 0 6.6538 -1.0217 1.7744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03815617 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_27_3_1_35 > -68.052 > 0.000102761 > 1 $$$$ ZINC03832074 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.8849 -0.0313 -1.2013 C 0 0 0 0 0 0 4.3162 0.4917 -0.9888 C 0 0 0 0 0 0 4.9451 -0.0809 0.2925 C 0 0 0 0 0 0 4.0496 0.1677 1.5176 C 0 0 0 0 0 0 2.6226 -0.3601 1.2899 C 0 0 0 0 0 0 1.9897 0.2495 0.0223 C 0 0 0 0 0 0 0.5805 -0.2816 -0.1982 C 0 0 0 0 0 0 -0.5944 0.3754 -0.2006 C 0 0 0 0 0 0 -1.6965 -0.6223 -0.4785 C 0 0 2 0 0 0 -3.0365 -0.6327 0.2528 C 0 0 0 0 0 0 -3.8129 -1.8528 -0.3046 C 0 0 0 0 0 0 -2.9959 -3.1817 -0.3712 C 0 0 2 0 0 0 -0.9833 -1.9134 -0.0994 C 0 0 2 0 0 0 0.4071 -1.6426 -0.3803 N 0 0 0 0 0 0 -3.0405 -3.8435 0.9150 N 0 0 0 0 0 0 -0.8420 1.8767 -0.0864 C 0 0 0 0 0 0 -1.4589 2.2785 1.2646 C 0 0 0 0 0 0 -1.7070 3.7959 1.3181 C 0 0 0 0 0 0 -2.5858 4.1943 0.2224 N 0 0 0 0 0 0 -1.9388 3.9395 -1.0617 C 0 0 0 0 0 0 -1.7011 2.4297 -1.2375 C 0 0 0 0 0 0 5.1364 -1.3924 0.1456 F 0 0 0 0 0 0 -1.6044 -3.0137 -0.8103 N 0 0 1 0 0 0 2.9212 -1.1028 -1.4024 H 0 0 0 0 0 0 2.4517 0.4298 -2.0897 H 0 0 0 0 0 0 4.9356 0.2421 -1.8509 H 0 0 0 0 0 0 4.2976 1.5804 -0.9283 H 0 0 0 0 0 0 5.9339 0.3511 0.4530 H 0 0 0 0 0 0 4.4861 -0.3037 2.3987 H 0 0 0 0 0 0 4.0113 1.2372 1.7277 H 0 0 0 0 0 0 2.0036 -0.1328 2.1585 H 0 0 0 0 0 0 2.6550 -1.4472 1.2112 H 0 0 0 0 0 0 1.9443 1.3279 0.1639 H 0 0 0 0 0 0 -1.8698 -0.5729 -1.5558 H 0 0 0 0 0 0 -3.5991 0.2817 0.0727 H 0 0 0 0 0 0 -2.8940 -0.7243 1.3296 H 0 0 0 0 0 0 -4.1243 -1.6094 -1.3218 H 0 0 0 0 0 0 -4.7423 -1.9970 0.2488 H 0 0 0 0 0 0 -3.4859 -3.8512 -1.0812 H 0 0 0 0 0 0 -1.0434 -2.0899 0.9767 H 0 0 0 0 0 0 1.1450 -2.2768 -0.1116 H 0 0 0 0 0 0 -2.5880 -4.7460 0.9116 H 0 0 0 0 0 0 -2.6313 -3.2870 1.6507 H 0 0 0 0 0 0 0.1196 2.3813 -0.1543 H 0 0 0 0 0 0 -2.3956 1.7521 1.4400 H 0 0 0 0 0 0 -0.7898 1.9876 2.0756 H 0 0 0 0 0 0 -0.7659 4.3459 1.2621 H 0 0 0 0 0 0 -2.1734 4.0648 2.2670 H 0 0 0 0 0 0 -3.4473 3.6677 0.2728 H 0 0 0 0 0 0 -0.9987 4.4905 -1.1236 H 0 0 0 0 0 0 -2.5763 4.3128 -1.8646 H 0 0 0 0 0 0 -1.2031 2.2450 -2.1905 H 0 0 0 0 0 0 -2.6595 1.9142 -1.2917 H 0 0 0 0 0 0 -1.0618 -3.8627 -0.7828 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 15 1 0 0 0 12 23 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 23 54 1 0 0 0 M END > ZINC03832074 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_13_8_10_34 > 12_R_23_15_11_39 > 13_R_23_14_9_40 > 26.7544 > 8.30815e-05 > 1 $$$$ ZINC03833977 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.3267 4.6737 0.2989 C 0 0 0 0 0 0 -0.8861 4.0222 -1.0220 C 0 0 0 0 0 0 -1.4639 2.6045 -1.1642 C 0 0 0 0 0 0 -1.0889 1.7236 0.0448 C 0 0 0 0 0 0 -1.5241 2.3813 1.3692 C 0 0 0 0 0 0 -0.9445 3.7990 1.5040 C 0 0 0 0 0 0 -1.6124 0.2969 -0.0911 C 0 0 0 0 0 0 -3.0345 -0.0242 -0.4889 C 0 0 2 0 0 0 -4.2586 0.6373 0.1386 C 0 0 0 0 0 0 -5.4877 -0.0415 -0.5172 C 0 0 0 0 0 0 -5.4332 -1.6011 -0.5654 C 0 0 2 0 0 0 -3.0863 -1.4959 -0.1019 C 0 0 2 0 0 0 -1.7260 -1.9549 -0.2674 N 0 0 0 0 0 0 -0.9206 -0.8554 -0.0239 C 0 0 0 0 0 0 0.5443 -1.0778 0.3209 C 0 0 1 0 0 0 0.7182 -2.0887 1.4728 C 0 0 0 0 0 0 2.2033 -2.2801 1.8205 C 0 0 0 0 0 0 3.0112 -2.7308 0.5912 C 0 0 0 0 0 0 2.8193 -1.7831 -0.6059 C 0 0 1 0 0 0 1.3329 -1.5408 -0.9192 C 0 0 0 0 0 0 3.8516 0.1156 -0.2579 I 0 0 0 0 0 0 -5.9050 -2.1411 0.6918 N 0 0 0 0 0 0 -4.1106 -2.1509 -0.8920 N 0 0 1 0 0 0 -2.4062 4.8306 0.2875 H 0 0 0 0 0 0 -0.8727 5.6605 0.3964 H 0 0 0 0 0 0 -1.2010 4.6382 -1.8650 H 0 0 0 0 0 0 0.2033 3.9785 -1.0630 H 0 0 0 0 0 0 -1.0945 2.1479 -2.0834 H 0 0 0 0 0 0 -2.5465 2.6693 -1.2687 H 0 0 0 0 0 0 -0.0014 1.6734 0.0582 H 0 0 0 0 0 0 -1.1967 1.7697 2.2109 H 0 0 0 0 0 0 -2.6098 2.4338 1.4320 H 0 0 0 0 0 0 0.1420 3.7435 1.5857 H 0 0 0 0 0 0 -1.2993 4.2599 2.4265 H 0 0 0 0 0 0 -3.0698 0.0975 -1.5738 H 0 0 0 0 0 0 -4.2768 1.7091 -0.0522 H 0 0 0 0 0 0 -4.2685 0.4968 1.2194 H 0 0 0 0 0 0 -5.5517 0.3156 -1.5465 H 0 0 0 0 0 0 -6.4087 0.2998 -0.0418 H 0 0 0 0 0 0 -6.1303 -1.9462 -1.3318 H 0 0 0 0 0 0 -3.3141 -1.6095 0.9602 H 0 0 0 0 0 0 -1.4308 -2.8637 0.0543 H 0 0 0 0 0 0 0.9630 -0.1338 0.6657 H 0 0 0 0 0 0 0.1774 -1.7400 2.3538 H 0 0 0 0 0 0 0.2864 -3.0534 1.2058 H 0 0 0 0 0 0 2.6111 -1.3448 2.2066 H 0 0 0 0 0 0 2.3076 -3.0119 2.6221 H 0 0 0 0 0 0 4.0698 -2.8011 0.8435 H 0 0 0 0 0 0 2.6976 -3.7352 0.3046 H 0 0 0 0 0 0 3.3245 -2.1845 -1.4851 H 0 0 0 0 0 0 0.8945 -2.4593 -1.3110 H 0 0 0 0 0 0 1.2418 -0.7991 -1.7136 H 0 0 0 0 0 0 -5.9464 -3.1495 0.7025 H 0 0 0 0 0 0 -5.3483 -1.8365 1.4766 H 0 0 0 0 0 0 -4.0669 -3.1567 -0.8492 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 M END > ZINC03833977 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_12_7_9_35 > 11_R_23_22_10_40 > 12_R_23_13_8_41 > 15_S_14_20_16_43 > 19_S_21_20_18_50 > 21.3549 > 7.30781e-05 > 1 $$$$ ZINC03833975 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.8582 -4.5653 0.2153 C 0 0 0 0 0 0 1.3360 -4.0815 -1.1472 C 0 0 0 0 0 0 1.3867 -2.5483 -1.2511 C 0 0 0 0 0 0 0.6197 -1.8820 -0.0906 C 0 0 0 0 0 0 1.1381 -2.3751 1.2750 C 0 0 0 0 0 0 1.0860 -3.9087 1.3710 C 0 0 0 0 0 0 0.6200 -0.3593 -0.1930 C 0 0 0 0 0 0 1.8721 0.4461 -0.4561 C 0 0 2 0 0 0 3.1880 0.2346 0.2881 C 0 0 0 0 0 0 4.1585 1.3140 -0.2547 C 0 0 0 0 0 0 3.5698 2.7586 -0.3197 C 0 0 2 0 0 0 1.3743 1.8340 -0.0766 C 0 0 2 0 0 0 -0.0392 1.7957 -0.3729 N 0 0 0 0 0 0 -0.4329 0.4796 -0.2002 C 0 0 0 0 0 0 -1.9114 0.1778 0.0000 C 0 0 0 0 0 0 -2.7171 0.4950 -1.2754 C 0 0 0 0 0 0 -4.2135 0.1928 -1.0856 C 0 0 0 0 0 0 -4.7831 0.9523 0.1221 C 0 0 0 0 0 0 -3.9846 0.6472 1.3988 C 0 0 0 0 0 0 -2.4899 0.9531 1.2027 C 0 0 0 0 0 0 -6.0575 0.6106 0.3030 F 0 0 0 0 0 0 3.7088 3.3969 0.9717 N 0 0 0 0 0 0 2.1739 2.8232 -0.7727 N 0 0 1 0 0 0 1.7753 -5.6508 0.2813 H 0 0 0 0 0 0 2.9200 -4.3314 0.3044 H 0 0 0 0 0 0 0.3100 -4.4240 -1.2888 H 0 0 0 0 0 0 1.9226 -4.5277 -1.9511 H 0 0 0 0 0 0 0.9639 -2.2303 -2.2051 H 0 0 0 0 0 0 2.4274 -2.2259 -1.2562 H 0 0 0 0 0 0 -0.4123 -2.2167 -0.1759 H 0 0 0 0 0 0 2.1626 -2.0446 1.4381 H 0 0 0 0 0 0 0.5429 -1.9366 2.0770 H 0 0 0 0 0 0 0.0472 -4.2416 1.3529 H 0 0 0 0 0 0 1.4971 -4.2357 2.3268 H 0 0 0 0 0 0 2.0461 0.3728 -1.5319 H 0 0 0 0 0 0 3.5956 -0.7588 0.1078 H 0 0 0 0 0 0 3.0510 0.3422 1.3641 H 0 0 0 0 0 0 4.4357 1.0276 -1.2706 H 0 0 0 0 0 0 5.0936 1.3015 0.3077 H 0 0 0 0 0 0 4.1696 3.3432 -1.0204 H 0 0 0 0 0 0 1.4512 1.9924 1.0013 H 0 0 0 0 0 0 -0.6610 2.5409 -0.0998 H 0 0 0 0 0 0 -2.0272 -0.8830 0.2168 H 0 0 0 0 0 0 -2.5884 1.5426 -1.5506 H 0 0 0 0 0 0 -2.3279 -0.0887 -2.1108 H 0 0 0 0 0 0 -4.3538 -0.8794 -0.9425 H 0 0 0 0 0 0 -4.7661 0.4581 -1.9874 H 0 0 0 0 0 0 -4.7789 2.0251 -0.0757 H 0 0 0 0 0 0 -4.1111 -0.4027 1.6665 H 0 0 0 0 0 0 -4.3802 1.2276 2.2329 H 0 0 0 0 0 0 -1.9403 0.6927 2.1082 H 0 0 0 0 0 0 -2.3618 2.0264 1.0616 H 0 0 0 0 0 0 3.3991 4.3576 0.9770 H 0 0 0 0 0 0 3.2212 2.9009 1.7030 H 0 0 0 0 0 0 1.7793 3.7500 -0.7430 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 M END > ZINC03833975 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_12_7_9_35 > 11_R_23_22_10_40 > 12_R_23_13_8_41 > 20.7811 > 0.000100715 > 1 $$$$ ZINC03833969 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.8910 4.7067 0.2359 C 0 0 0 0 0 0 -0.4118 4.1015 -1.0935 C 0 0 0 0 0 0 -0.8215 2.6244 -1.2133 C 0 0 0 0 0 0 -0.3135 1.8029 -0.0109 C 0 0 0 0 0 0 -0.7871 2.4156 1.3219 C 0 0 0 0 0 0 -0.3757 3.8928 1.4340 C 0 0 0 0 0 0 -0.6703 0.3237 -0.1258 C 0 0 0 0 0 0 -2.0565 -0.1631 -0.4804 C 0 0 2 0 0 0 -3.3311 0.3586 0.1776 C 0 0 0 0 0 0 -4.4914 -0.4639 -0.4380 C 0 0 0 0 0 0 -4.2583 -2.0072 -0.4771 C 0 0 2 0 0 0 -1.9272 -1.6271 -0.0826 C 0 0 2 0 0 0 -0.5284 -1.9276 -0.2847 N 0 0 0 0 0 0 0.1517 -0.7406 -0.0712 C 0 0 0 0 0 0 1.6418 -0.7927 0.2334 C 0 0 1 0 0 0 1.9514 -1.7383 1.4124 C 0 0 0 0 0 0 3.4583 -1.7755 1.7141 C 0 0 0 0 0 0 4.2648 -2.1901 0.4708 C 0 0 0 0 0 0 3.9551 -1.2969 -0.7447 C 0 0 1 0 0 0 2.4410 -1.2177 -1.0150 C 0 0 0 0 0 0 4.6214 0.3397 -0.4877 Cl 0 0 0 0 0 0 -4.6288 -2.5853 0.7970 N 0 0 0 0 0 0 -2.8907 -2.4037 -0.8383 N 0 0 1 0 0 0 -1.9814 4.7347 0.2536 H 0 0 0 0 0 0 -0.5545 5.7410 0.3163 H 0 0 0 0 0 0 -0.8199 4.6694 -1.9304 H 0 0 0 0 0 0 0.6735 4.1864 -1.1643 H 0 0 0 0 0 0 -0.4253 2.2073 -2.1402 H 0 0 0 0 0 0 -1.9066 2.5604 -1.2889 H 0 0 0 0 0 0 0.7723 1.8801 -0.0269 H 0 0 0 0 0 0 -0.3673 1.8534 2.1570 H 0 0 0 0 0 0 -1.8694 2.3406 1.4150 H 0 0 0 0 0 0 0.7116 3.9665 1.4858 H 0 0 0 0 0 0 -0.7575 4.3159 2.3638 H 0 0 0 0 0 0 -2.1357 -0.0569 -1.5646 H 0 0 0 0 0 0 -3.4788 1.4191 -0.0196 H 0 0 0 0 0 0 -3.2947 0.2285 1.2592 H 0 0 0 0 0 0 -4.6247 -0.1269 -1.4675 H 0 0 0 0 0 0 -5.4321 -0.2264 0.0614 H 0 0 0 0 0 0 -4.9320 -2.4382 -1.2205 H 0 0 0 0 0 0 -2.1103 -1.7557 0.9865 H 0 0 0 0 0 0 -0.1204 -2.7926 0.0347 H 0 0 0 0 0 0 1.9690 0.2021 0.5312 H 0 0 0 0 0 0 1.4077 -1.4107 2.2996 H 0 0 0 0 0 0 1.6067 -2.7491 1.1940 H 0 0 0 0 0 0 3.7870 -0.7933 2.0570 H 0 0 0 0 0 0 3.6574 -2.4668 2.5335 H 0 0 0 0 0 0 5.3328 -2.1652 0.6904 H 0 0 0 0 0 0 4.0286 -3.2254 0.2222 H 0 0 0 0 0 0 4.4603 -1.6928 -1.6267 H 0 0 0 0 0 0 2.0889 -2.1910 -1.3585 H 0 0 0 0 0 0 2.2482 -0.5219 -1.8327 H 0 0 0 0 0 0 -4.5520 -3.5915 0.8157 H 0 0 0 0 0 0 -4.0890 -2.2102 1.5628 H 0 0 0 0 0 0 -2.7293 -3.3972 -0.7902 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 M END > ZINC03833969 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_12_7_9_35 > 11_R_23_22_10_40 > 12_R_23_13_8_41 > 15_S_14_20_16_43 > 19_S_21_20_18_50 > 21.6043 > 9.19288e-05 > 1 $$$$ ZINC03833971 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.2608 -4.4947 -0.0908 C 0 0 0 0 0 0 -1.7639 -4.0061 1.2794 C 0 0 0 0 0 0 -1.7277 -2.4703 1.3441 C 0 0 0 0 0 0 -0.8780 -1.8810 0.1996 C 0 0 0 0 0 0 -1.3718 -2.3789 -1.1732 C 0 0 0 0 0 0 -1.4070 -3.9149 -1.2300 C 0 0 0 0 0 0 -0.7915 -0.3589 0.2646 C 0 0 0 0 0 0 -2.0036 0.5250 0.4584 C 0 0 2 0 0 0 -3.2942 0.3747 -0.3412 C 0 0 0 0 0 0 -4.2161 1.5328 0.1163 C 0 0 0 0 0 0 -3.5324 2.9355 0.1981 C 0 0 2 0 0 0 -1.4109 1.8689 0.0562 C 0 0 2 0 0 0 -0.0166 1.7577 0.4054 N 0 0 0 0 0 0 0.3080 0.4178 0.2835 C 0 0 0 0 0 0 1.7726 0.0295 0.1410 C 0 0 2 0 0 0 2.5751 0.4236 1.3965 C 0 0 0 0 0 0 4.0550 0.0247 1.2638 C 0 0 0 0 0 0 4.6966 0.6260 0.0010 C 0 0 1 0 0 0 3.8874 0.2993 -1.2669 C 0 0 2 0 0 0 2.4019 0.6722 -1.1126 C 0 0 0 0 0 0 3.9967 -1.0017 -1.5414 F 0 0 0 0 0 0 4.7874 1.9501 0.1365 F 0 0 0 0 0 0 -3.5632 3.5946 -1.0854 N 0 0 0 0 0 0 -2.1512 2.9386 0.6924 N 0 0 2 0 0 0 -2.2392 -5.5846 -0.1273 H 0 0 0 0 0 0 -3.3028 -4.2024 -0.2284 H 0 0 0 0 0 0 -0.7661 -4.4038 1.4698 H 0 0 0 0 0 0 -2.4063 -4.3965 2.0696 H 0 0 0 0 0 0 -2.7472 -2.0883 1.2985 H 0 0 0 0 0 0 -1.3241 -2.1530 2.3065 H 0 0 0 0 0 0 0.1283 -2.2735 0.3328 H 0 0 0 0 0 0 -0.7204 -1.9977 -1.9609 H 0 0 0 0 0 0 -2.3676 -1.9937 -1.3863 H 0 0 0 0 0 0 -0.3911 -4.3069 -1.1624 H 0 0 0 0 0 0 -1.7992 -4.2425 -2.1935 H 0 0 0 0 0 0 -2.2264 0.4871 1.5265 H 0 0 0 0 0 0 -3.7746 -0.5844 -0.1538 H 0 0 0 0 0 0 -3.0992 0.4379 -1.4121 H 0 0 0 0 0 0 -4.5842 1.2867 1.1136 H 0 0 0 0 0 0 -5.1089 1.5757 -0.5100 H 0 0 0 0 0 0 -4.1193 3.5651 0.8701 H 0 0 0 0 0 0 -1.4389 1.9983 -1.0280 H 0 0 0 0 0 0 0.6442 2.4735 0.1386 H 0 0 0 0 0 0 1.8427 -1.0506 0.0227 H 0 0 0 0 0 0 2.5036 1.4984 1.5686 H 0 0 0 0 0 0 2.1429 -0.0554 2.2760 H 0 0 0 0 0 0 4.1318 -1.0626 1.2226 H 0 0 0 0 0 0 4.6084 0.3391 2.1490 H 0 0 0 0 0 0 5.7205 0.2665 -0.1077 H 0 0 0 0 0 0 4.3163 0.8194 -2.1240 H 0 0 0 0 0 0 1.8518 0.3662 -2.0031 H 0 0 0 0 0 0 2.3184 1.7578 -1.0574 H 0 0 0 0 0 0 -3.0848 4.4815 -1.0078 H 0 0 0 0 0 0 -3.0632 3.0614 -1.7794 H 0 0 0 0 0 0 -2.1618 2.7311 1.6831 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 M END > ZINC03833971 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_12_7_9_36 > 11_R_24_23_10_41 > 12_R_24_13_8_42 > 15_R_14_20_16_44 > 18_S_22_19_17_49 > 19_S_21_18_20_50 > 16.3689 > 8.52604e-05 > 1 $$$$ ZINC00007453 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -4.3285 -2.2603 0.1503 C 0 0 0 0 0 0 -3.0407 -1.6685 0.0809 O 0 0 0 0 0 0 -2.9486 -0.2936 0.0224 C 0 0 0 0 0 0 -4.0746 0.5678 -0.0036 C 0 0 0 0 0 0 -3.8786 1.9576 -0.0500 C 0 0 0 0 0 0 -2.6824 2.5623 -0.0686 N 0 0 0 0 0 0 -1.6261 1.7055 -0.0436 C 0 0 0 0 0 0 -1.6551 0.2853 -0.0077 C 0 0 0 0 0 0 -0.2855 -0.1756 -0.0030 C 0 0 0 0 0 0 0.5095 0.9491 -0.0127 C 0 0 0 0 0 0 -0.3011 2.0699 -0.0440 N 0 0 0 0 0 0 1.9622 1.0986 -0.0191 C 0 0 0 0 0 0 2.7743 0.1992 -0.7448 C 0 0 0 0 0 0 4.1757 0.3436 -0.7563 C 0 0 0 0 0 0 4.7806 1.3931 -0.0418 C 0 0 0 0 0 0 3.9831 2.2965 0.6838 C 0 0 0 0 0 0 2.5814 2.1501 0.6940 C 0 0 0 0 0 0 6.1262 1.5340 -0.0515 F 0 0 0 0 0 0 0.0759 -1.5911 0.0285 C 0 0 0 0 0 0 0.8932 -2.0991 1.0530 C 0 0 0 0 0 0 1.2324 -3.4630 1.0337 C 0 0 0 0 0 0 0.8182 -4.3125 0.0742 N 0 0 0 0 0 0 0.0372 -3.8215 -0.9071 C 0 0 0 0 0 0 -0.3510 -2.4730 -0.9793 C 0 0 0 0 0 0 -4.9208 2.7820 -0.0756 N 0 0 0 0 0 0 -4.9192 -2.0327 -0.7380 H 0 0 0 0 0 0 -4.2225 -3.3435 0.2074 H 0 0 0 0 0 0 -4.8694 -1.9341 1.0396 H 0 0 0 0 0 0 -5.0803 0.1801 0.0136 H 0 0 0 0 0 0 0.0377 3.0159 -0.0903 H 0 0 0 0 0 0 2.3221 -0.6100 -1.3001 H 0 0 0 0 0 0 4.7892 -0.3498 -1.3123 H 0 0 0 0 0 0 4.4521 3.0983 1.2346 H 0 0 0 0 0 0 1.9848 2.8436 1.2678 H 0 0 0 0 0 0 1.2555 -1.4598 1.8440 H 0 0 0 0 0 0 1.8575 -3.8821 1.8083 H 0 0 0 0 0 0 -0.2830 -4.5239 -1.6623 H 0 0 0 0 0 0 -0.9796 -2.1306 -1.7875 H 0 0 0 0 0 0 -5.8753 2.4606 -0.0633 H 0 0 0 0 0 0 -4.7658 3.7782 -0.1066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00007453 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -87.1196 > 0.000140779 > 1 $$$$ ZINC03815685 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.3400 -2.2618 0.1425 C 0 0 0 0 0 0 -3.0503 -1.6752 0.0711 O 0 0 0 0 0 0 -2.9515 -0.3003 0.0175 C 0 0 0 0 0 0 -4.0756 0.5641 -0.0114 C 0 0 0 0 0 0 -3.8761 1.9531 -0.0552 C 0 0 0 0 0 0 -2.6791 2.5556 -0.0695 N 0 0 0 0 0 0 -1.6248 1.6956 -0.0417 C 0 0 0 0 0 0 -1.6548 0.2745 -0.0068 C 0 0 0 0 0 0 -0.2825 -0.1873 0.0033 C 0 0 0 0 0 0 0.5112 0.9383 -0.0067 C 0 0 0 0 0 0 -0.2995 2.0578 -0.0394 N 0 0 0 0 0 0 1.9638 1.0911 -0.0132 C 0 0 0 0 0 0 2.7769 0.1940 -0.7402 C 0 0 0 0 0 0 4.1780 0.3410 -0.7534 C 0 0 0 0 0 0 4.7815 1.3914 -0.0391 C 0 0 0 0 0 0 3.9830 2.2928 0.6879 C 0 0 0 0 0 0 2.5816 2.1436 0.6998 C 0 0 0 0 0 0 6.1269 1.5349 -0.0501 F 0 0 0 0 0 0 0.0921 -1.6013 0.0389 C 0 0 0 0 0 0 -0.3600 -2.4897 -0.9591 C 0 0 0 0 0 0 0.0223 -3.8449 -0.9317 C 0 0 0 0 0 0 0.8649 -4.3187 0.0923 C 0 0 0 0 0 0 1.3236 -3.4353 1.0883 C 0 0 0 0 0 0 0.9384 -2.0808 1.0605 C 0 0 0 0 0 0 -4.9166 2.7799 -0.0834 N 0 0 0 0 0 0 -4.8782 -1.9334 1.0326 H 0 0 0 0 0 0 -4.9309 -2.0323 -0.7450 H 0 0 0 0 0 0 -4.2378 -3.3454 0.1998 H 0 0 0 0 0 0 -5.0820 0.1788 0.0012 H 0 0 0 0 0 0 0.0407 3.0026 -0.0863 H 0 0 0 0 0 0 2.3232 -0.6163 -1.2931 H 0 0 0 0 0 0 4.7916 -0.3515 -1.3102 H 0 0 0 0 0 0 4.4507 3.0953 1.2387 H 0 0 0 0 0 0 1.9835 2.8350 1.2744 H 0 0 0 0 0 0 -1.0073 -2.1324 -1.7467 H 0 0 0 0 0 0 -0.3326 -4.5198 -1.6966 H 0 0 0 0 0 0 1.1583 -5.3582 0.1141 H 0 0 0 0 0 0 1.9706 -3.7953 1.8747 H 0 0 0 0 0 0 1.2957 -1.4075 1.8260 H 0 0 0 0 0 0 -5.8716 2.4605 -0.0729 H 0 0 0 0 0 0 -4.7585 3.7757 -0.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03815685 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -45.7328 > 7.95882e-05 > 1 $$$$ ZINC03834009 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.9761 -3.6733 -0.4428 C 0 0 0 0 0 0 3.9342 -2.2218 -0.6290 N 0 0 0 0 0 0 5.1901 -1.8385 -1.2713 C 0 0 0 0 0 0 3.6960 -1.5255 0.6463 C 0 0 1 0 0 0 3.9045 0.0313 0.5968 C 0 0 0 0 0 0 2.7431 0.8229 -0.0535 C 0 0 0 0 0 0 1.4809 0.3291 0.6463 C 0 0 1 0 0 0 0.0850 0.7746 0.2765 C 0 0 0 0 0 0 -0.7220 -0.3025 0.2977 C 0 0 0 0 0 0 -0.0215 -1.4632 0.5798 N 0 0 0 0 0 0 1.3713 -1.1578 0.3399 C 0 0 2 0 0 0 -2.2132 -0.3999 0.0083 C 0 0 0 0 0 0 -2.9909 -0.8473 1.2619 C 0 0 0 0 0 0 -4.4999 -0.9503 0.9813 C 0 0 0 0 0 0 -4.7806 -1.8919 -0.1995 C 0 0 0 0 0 0 -4.0073 -1.4574 -1.4541 C 0 0 0 0 0 0 -2.4995 -1.3583 -1.1672 C 0 0 0 0 0 0 -6.0861 -1.9002 -0.4626 F 0 0 0 0 0 0 -0.2893 2.2383 0.0609 C 0 0 0 0 0 0 0.1741 2.7629 -1.3126 C 0 0 0 0 0 0 -0.2531 4.2246 -1.5249 C 0 0 0 0 0 0 0.2571 5.1242 -0.3875 C 0 0 0 0 0 0 -0.2116 4.6074 0.9823 C 0 0 0 0 0 0 0.2134 3.1460 1.2019 C 0 0 0 0 0 0 2.3523 -1.8741 1.1339 N 0 0 1 0 0 0 3.0355 -4.0601 -0.0515 H 0 0 0 0 0 0 4.7732 -3.9648 0.2433 H 0 0 0 0 0 0 4.1477 -4.1806 -1.3934 H 0 0 0 0 0 0 5.3811 -2.4525 -2.1527 H 0 0 0 0 0 0 5.1555 -0.8087 -1.6261 H 0 0 0 0 0 0 6.0380 -1.9466 -0.5930 H 0 0 0 0 0 0 4.4151 -1.9198 1.3676 H 0 0 0 0 0 0 3.9868 0.3712 1.6304 H 0 0 0 0 0 0 4.8576 0.3179 0.1565 H 0 0 0 0 0 0 2.8877 1.8926 0.0877 H 0 0 0 0 0 0 2.6988 0.6311 -1.1260 H 0 0 0 0 0 0 1.5666 0.5019 1.7213 H 0 0 0 0 0 0 -0.4139 -2.3509 0.3078 H 0 0 0 0 0 0 1.5388 -1.3478 -0.7233 H 0 0 0 0 0 0 -2.5796 0.5834 -0.2826 H 0 0 0 0 0 0 -2.6180 -1.8110 1.6110 H 0 0 0 0 0 0 -2.8156 -0.1411 2.0746 H 0 0 0 0 0 0 -4.8985 0.0409 0.7612 H 0 0 0 0 0 0 -5.0227 -1.3021 1.8712 H 0 0 0 0 0 0 -4.5155 -2.9157 0.0683 H 0 0 0 0 0 0 -4.3790 -0.4905 -1.7958 H 0 0 0 0 0 0 -4.1890 -2.1621 -2.2662 H 0 0 0 0 0 0 -1.9775 -1.0122 -2.0603 H 0 0 0 0 0 0 -2.1118 -2.3538 -0.9501 H 0 0 0 0 0 0 -1.3754 2.3047 0.0742 H 0 0 0 0 0 0 1.2568 2.6931 -1.4039 H 0 0 0 0 0 0 -0.2409 2.1395 -2.1057 H 0 0 0 0 0 0 -1.3411 4.2837 -1.5785 H 0 0 0 0 0 0 0.1222 4.5861 -2.4829 H 0 0 0 0 0 0 -0.0899 6.1472 -0.5378 H 0 0 0 0 0 0 1.3471 5.1618 -0.4112 H 0 0 0 0 0 0 -1.2974 4.6866 1.0515 H 0 0 0 0 0 0 0.1937 5.2354 1.7764 H 0 0 0 0 0 0 -0.1752 2.7894 2.1569 H 0 0 0 0 0 0 1.2993 3.0979 1.2774 H 0 0 0 0 0 0 2.2193 -2.8634 1.0208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 25 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 57 1 0 0 0 23 58 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 61 1 0 0 0 M END > ZINC03834009 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_2_25_5_32 > 7_S_11_8_6_37 > 11_R_25_10_7_39 > 23.2344 > 6.439e-05 > 1 $$$$ ZINC03832102 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.3475 -1.0155 -0.0039 C 0 0 0 0 0 0 -5.8328 -1.1834 -0.0061 C 0 0 0 0 0 0 -5.3657 -2.3194 -0.0284 O 0 0 0 0 0 0 -5.1255 -0.0382 0.0176 N 0 0 0 0 0 0 -3.7221 0.1659 0.0227 C 0 0 0 0 0 0 -3.3250 1.5239 0.0560 C 0 0 0 0 0 0 -1.9560 1.8650 0.0645 C 0 0 0 0 0 0 -0.9856 0.8426 0.0345 C 0 0 0 0 0 0 0.4532 0.7493 0.0306 C 0 0 0 0 0 0 0.7534 -0.5960 0.0176 C 0 0 0 0 0 0 -0.4290 -1.3164 0.0005 N 0 0 0 0 0 0 -1.5110 -0.4728 0.0101 C 0 0 0 0 0 0 -2.8174 -0.8403 0.0001 N 0 0 0 0 0 0 2.0344 -1.2967 -0.0048 C 0 0 0 0 0 0 3.1213 -0.7813 -0.7446 C 0 0 0 0 0 0 4.3575 -1.4565 -0.7730 C 0 0 0 0 0 0 4.5183 -2.6591 -0.0617 C 0 0 0 0 0 0 3.4428 -3.1845 0.6771 C 0 0 0 0 0 0 2.2073 -2.5071 0.7043 C 0 0 0 0 0 0 5.7049 -3.3090 -0.0871 F 0 0 0 0 0 0 1.3162 1.9303 0.0609 C 0 0 0 0 0 0 2.3569 2.0223 1.0088 C 0 0 0 0 0 0 3.1940 3.1544 1.0389 C 0 0 0 0 0 0 2.9954 4.2022 0.1195 C 0 0 0 0 0 0 1.9598 4.1151 -0.8306 C 0 0 0 0 0 0 1.1233 2.9822 -0.8598 C 0 0 0 0 0 0 -7.6736 -0.4560 -0.8806 H 0 0 0 0 0 0 -7.8358 -1.9905 -0.0244 H 0 0 0 0 0 0 -7.6751 -0.4926 0.8944 H 0 0 0 0 0 0 -5.6774 0.8005 0.0352 H 0 0 0 0 0 0 -4.0556 2.3196 0.0790 H 0 0 0 0 0 0 -1.6430 2.8977 0.0980 H 0 0 0 0 0 0 -0.4890 -2.3195 -0.0434 H 0 0 0 0 0 0 3.0072 0.1411 -1.2961 H 0 0 0 0 0 0 5.1838 -1.0540 -1.3398 H 0 0 0 0 0 0 3.5711 -4.1064 1.2247 H 0 0 0 0 0 0 1.3949 -2.9162 1.2865 H 0 0 0 0 0 0 2.5156 1.2217 1.7171 H 0 0 0 0 0 0 3.9888 3.2173 1.7679 H 0 0 0 0 0 0 3.6383 5.0703 0.1417 H 0 0 0 0 0 0 1.8092 4.9156 -1.5403 H 0 0 0 0 0 0 0.3391 2.9184 -1.6001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03832102 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -27.3444 > 8.1283e-05 > 1 $$$$ ZINC03833984 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.5551 -2.8009 0.8563 C 0 0 0 0 0 0 -5.3437 -1.3393 1.2512 C 0 0 0 0 0 0 -4.2851 -0.8192 0.4643 O 0 0 0 0 0 0 -3.9583 0.5410 0.7341 C 0 0 1 0 0 0 -2.9527 0.6119 1.9005 C 0 0 0 0 0 0 -1.6164 -0.0554 1.5302 C 0 0 0 0 0 0 -1.0021 0.5666 0.2593 C 0 0 2 0 0 0 -2.0093 0.4953 -0.9066 C 0 0 0 0 0 0 -3.3437 1.1633 -0.5355 C 0 0 1 0 0 0 -4.4883 1.0494 -1.8995 Cl 0 0 0 0 0 0 0.3067 -0.1180 -0.1059 C 0 0 0 0 0 0 1.5591 0.3747 -0.1231 C 0 0 0 0 0 0 2.4973 -0.7262 -0.5648 C 0 0 1 0 0 0 3.8544 -0.9906 0.0806 C 0 0 0 0 0 0 4.4225 -2.2415 -0.6345 C 0 0 0 0 0 0 3.4215 -3.4332 -0.7738 C 0 0 1 0 0 0 1.6337 -1.9453 -0.2663 C 0 0 1 0 0 0 0.2808 -1.4633 -0.4277 N 0 0 0 0 0 0 3.3931 -4.2061 0.4483 N 0 0 0 0 0 0 2.0195 1.8089 0.1224 C 0 0 0 0 0 0 2.8819 2.3539 -1.0342 C 0 0 0 0 0 0 3.2980 3.8127 -0.7824 C 0 0 0 0 0 0 4.0182 3.9618 0.5676 C 0 0 0 0 0 0 3.1529 3.4283 1.7208 C 0 0 0 0 0 0 2.7392 1.9678 1.4764 C 0 0 0 0 0 0 2.0517 -3.0389 -1.1231 N 0 0 2 0 0 0 -6.3667 -3.2483 1.4299 H 0 0 0 0 0 0 -5.8049 -2.8843 -0.2017 H 0 0 0 0 0 0 -4.6533 -3.3866 1.0342 H 0 0 0 0 0 0 -5.1099 -1.2722 2.3139 H 0 0 0 0 0 0 -6.2581 -0.7708 1.0750 H 0 0 0 0 0 0 -4.8608 1.1008 0.9863 H 0 0 0 0 0 0 -2.7742 1.6560 2.1599 H 0 0 0 0 0 0 -3.3649 0.1468 2.7952 H 0 0 0 0 0 0 -1.7822 -1.1236 1.3852 H 0 0 0 0 0 0 -0.9160 0.0356 2.3612 H 0 0 0 0 0 0 -0.8070 1.6169 0.4675 H 0 0 0 0 0 0 -1.5872 0.9751 -1.7900 H 0 0 0 0 0 0 -2.1946 -0.5436 -1.1824 H 0 0 0 0 0 0 -3.1748 2.2272 -0.3672 H 0 0 0 0 0 0 2.6235 -0.5894 -1.6410 H 0 0 0 0 0 0 4.5302 -0.1462 -0.0435 H 0 0 0 0 0 0 3.7465 -1.1738 1.1500 H 0 0 0 0 0 0 4.7120 -1.9391 -1.6425 H 0 0 0 0 0 0 5.3500 -2.5600 -0.1573 H 0 0 0 0 0 0 3.7913 -4.0963 -1.5586 H 0 0 0 0 0 0 1.7264 -2.2425 0.7814 H 0 0 0 0 0 0 -0.5168 -2.0220 -0.1626 H 0 0 0 0 0 0 3.1219 -5.1600 0.2534 H 0 0 0 0 0 0 4.3301 -4.2671 0.8245 H 0 0 0 0 0 0 1.1318 2.4365 0.1632 H 0 0 0 0 0 0 3.7763 1.7450 -1.1626 H 0 0 0 0 0 0 2.3291 2.2855 -1.9722 H 0 0 0 0 0 0 2.4149 4.4528 -0.7992 H 0 0 0 0 0 0 3.9441 4.1590 -1.5899 H 0 0 0 0 0 0 4.2674 5.0091 0.7426 H 0 0 0 0 0 0 4.9647 3.4203 0.5390 H 0 0 0 0 0 0 2.2618 4.0484 1.8273 H 0 0 0 0 0 0 3.6974 3.5076 2.6625 H 0 0 0 0 0 0 2.0876 1.6298 2.2833 H 0 0 0 0 0 0 3.6257 1.3371 1.5156 H 0 0 0 0 0 0 1.4113 -3.8112 -1.0370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 19 1 0 0 0 16 26 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 25 60 1 0 0 0 25 61 1 0 0 0 26 62 1 0 0 0 M END > ZINC03833984 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_9_5_32 > 7_R_11_8_6_37 > 9_R_10_4_8_40 > 13_R_17_12_14_41 > 16_S_26_19_15_46 > 17_S_26_18_13_47 > 17.8042 > 7.84577e-05 > 1 $$$$ ZINC03815738 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -1.6954 -2.3453 -0.5776 C 0 0 0 0 0 0 -2.9502 -2.9667 -0.4221 C 0 0 0 0 0 0 -3.9064 -2.4168 0.4507 C 0 0 0 0 0 0 -3.6062 -1.2453 1.1686 C 0 0 0 0 0 0 -2.3515 -0.6243 1.0132 C 0 0 0 0 0 0 -1.3861 -1.1651 0.1351 C 0 0 0 0 0 0 -0.0830 -0.5254 -0.0189 C 0 0 0 0 0 0 0.3315 0.7872 -0.1847 C 0 0 0 0 0 0 1.7343 0.8034 -0.2260 N 0 0 0 0 0 0 2.1142 -0.4630 -0.1035 C 0 0 0 0 0 0 1.0715 -1.2820 0.0180 N 0 0 0 0 0 0 3.5295 -0.9693 -0.0886 C 0 0 0 0 0 0 4.4342 -0.4757 -1.2299 C 0 0 0 0 0 0 5.5490 -0.2202 -0.2115 C 0 0 0 0 0 0 4.4857 -0.2669 0.8896 C 0 0 0 0 0 0 3.5274 -2.3780 0.0500 O 0 0 0 0 0 0 -0.4227 2.0418 -0.3214 C 0 0 0 0 0 0 -1.7317 2.0685 -0.8395 C 0 0 0 0 0 0 -2.3965 3.3001 -0.9446 C 0 0 0 0 0 0 -1.8425 4.4696 -0.5750 N 0 0 0 0 0 0 -0.5880 4.4481 -0.0879 C 0 0 0 0 0 0 0.1573 3.2685 0.0582 C 0 0 0 0 0 0 -5.1119 -3.0142 0.5996 F 0 0 0 0 0 0 -0.9757 -2.7771 -1.2582 H 0 0 0 0 0 0 -3.1853 -3.8657 -0.9723 H 0 0 0 0 0 0 -4.3413 -0.8266 1.8397 H 0 0 0 0 0 0 -2.1345 0.2732 1.5754 H 0 0 0 0 0 0 1.1580 -2.2794 0.1448 H 0 0 0 0 0 0 4.6728 -1.2233 -1.9870 H 0 0 0 0 0 0 4.0701 0.4449 -1.6906 H 0 0 0 0 0 0 6.0475 0.7441 -0.3187 H 0 0 0 0 0 0 6.2648 -1.0410 -0.1481 H 0 0 0 0 0 0 4.1396 0.7275 1.1786 H 0 0 0 0 0 0 4.7638 -0.8536 1.7656 H 0 0 0 0 0 0 4.4342 -2.6441 0.0560 H 0 0 0 0 0 0 -2.2230 1.1611 -1.1588 H 0 0 0 0 0 0 -3.4013 3.3478 -1.3378 H 0 0 0 0 0 0 -0.1662 5.4011 0.1958 H 0 0 0 0 0 0 1.1626 3.3015 0.4520 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03815738 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -36.9118 > 9.33263e-05 > 1 $$$$ ZINC03815692 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8411 2.3865 1.1472 C 0 0 0 0 0 0 4.2452 2.3467 1.2628 C 0 0 0 0 0 0 4.9733 1.3281 0.6207 C 0 0 0 0 0 0 4.2994 0.3537 -0.1390 C 0 0 0 0 0 0 2.8952 0.3966 -0.2532 C 0 0 0 0 0 0 2.1555 1.4096 0.3947 C 0 0 0 0 0 0 0.6916 1.4633 0.2913 C 0 0 0 0 0 0 -0.2472 0.4494 0.2338 C 0 0 0 0 0 0 -1.5039 1.0548 0.1051 N 0 0 0 0 0 0 -1.2488 2.3713 0.0760 C 0 0 0 0 0 0 0.0283 2.6887 0.2026 N 0 0 0 0 0 0 -2.8056 0.4037 -0.0139 C 0 0 0 0 0 0 -3.2139 0.2333 -1.4889 C 0 0 0 0 0 0 -4.5406 -0.5360 -1.5939 C 0 0 0 0 0 0 -5.2562 0.3481 0.6099 C 0 0 0 0 0 0 -3.9327 1.1251 0.7515 C 0 0 0 0 0 0 -0.0597 -1.0001 0.3084 C 0 0 0 0 0 0 0.7278 -1.5886 1.3042 C 0 0 0 0 0 0 0.8049 -2.9876 1.2923 C 0 0 0 0 0 0 0.1575 -3.7181 0.3681 N 0 0 0 0 0 0 -0.5381 -3.0490 -0.5225 C 0 0 0 0 0 0 -0.6992 -1.7445 -0.6132 N 0 0 0 0 0 0 -1.1926 -3.7898 -1.4489 N 0 0 0 0 0 0 6.3194 1.2855 0.7318 F 0 0 0 0 0 0 -5.6075 0.1420 -0.8175 N 0 3 0 0 0 0 2.2799 3.1702 1.6345 H 0 0 0 0 0 0 4.7658 3.0966 1.8402 H 0 0 0 0 0 0 4.8644 -0.4213 -0.6358 H 0 0 0 0 0 0 2.3874 -0.3462 -0.8487 H 0 0 0 0 0 0 -2.0128 3.1268 -0.0330 H 0 0 0 0 0 0 -2.7157 -0.5830 0.4411 H 0 0 0 0 0 0 -3.2946 1.2075 -1.9739 H 0 0 0 0 0 0 -2.4369 -0.3057 -2.0340 H 0 0 0 0 0 0 -4.4084 -1.5550 -1.2237 H 0 0 0 0 0 0 -4.8447 -0.6199 -2.6385 H 0 0 0 0 0 0 -5.1739 -0.6218 1.1049 H 0 0 0 0 0 0 -6.0635 0.8859 1.1099 H 0 0 0 0 0 0 -3.6663 1.2129 1.8069 H 0 0 0 0 0 0 -4.0627 2.1437 0.3833 H 0 0 0 0 0 0 1.2332 -1.0022 2.0575 H 0 0 0 0 0 0 1.3823 -3.5241 2.0307 H 0 0 0 0 0 0 -1.3199 -3.3277 -2.3319 H 0 0 0 0 0 0 -0.8656 -4.7424 -1.4982 H 0 0 0 0 0 0 -6.4522 -0.4124 -0.8720 H 0 0 0 0 0 0 -5.7932 1.0407 -1.2416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 25 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M CHG 1 25 1 M END > ZINC03815692 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -108.209 > 0.000131137 > 1 $$$$ ZINC00602269 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.8835 3.8549 -1.1685 C 0 0 0 0 0 0 -3.1175 2.6572 -1.2295 O 0 0 0 0 0 0 -2.0604 2.5282 -0.3981 C 0 0 0 0 0 0 -1.7815 3.5055 0.4601 N 0 0 0 0 0 0 -0.7340 3.3118 1.2731 C 0 0 0 0 0 0 0.0336 2.1446 1.2223 C 0 0 0 0 0 0 -0.3411 1.1946 0.2654 C 0 0 0 0 0 0 -1.4067 1.3853 -0.5248 N 0 0 0 0 0 0 0.3274 -0.0976 0.1243 C 0 0 0 0 0 0 -0.2281 -1.3630 0.1048 C 0 0 0 0 0 0 0.7975 -2.3004 -0.0220 N 0 0 0 0 0 0 1.9025 -1.5719 -0.0824 C 0 0 0 0 0 0 1.7131 -0.2434 -0.0315 N 0 0 0 0 0 0 2.7279 0.8129 -0.1282 C 0 0 0 0 0 0 3.5489 0.7669 -1.4397 C 0 0 0 0 0 0 4.7209 -0.2325 -1.4262 C 0 0 0 0 0 0 5.5993 -0.0560 -0.1772 C 0 0 0 0 0 0 4.7719 -0.1456 1.1143 C 0 0 0 0 0 0 3.6355 0.8909 1.1195 C 0 0 0 0 0 0 6.5789 -1.0676 -0.1523 O 0 0 0 0 0 0 -1.6300 -1.7825 0.1940 C 0 0 0 0 0 0 -2.5346 -1.1422 1.0684 C 0 0 0 0 0 0 -3.8783 -1.5615 1.1402 C 0 0 0 0 0 0 -4.3240 -2.6312 0.3417 C 0 0 0 0 0 0 -3.4276 -3.2830 -0.5254 C 0 0 0 0 0 0 -2.0852 -2.8593 -0.5955 C 0 0 0 0 0 0 -5.6127 -3.0350 0.4111 F 0 0 0 0 0 0 -4.3356 3.9880 -0.1846 H 0 0 0 0 0 0 -3.2738 4.7290 -1.4018 H 0 0 0 0 0 0 -4.6889 3.8065 -1.9006 H 0 0 0 0 0 0 -0.5111 4.0956 1.9819 H 0 0 0 0 0 0 0.8616 1.9795 1.8940 H 0 0 0 0 0 0 2.8693 -2.0387 -0.1758 H 0 0 0 0 0 0 2.1906 1.7573 -0.1803 H 0 0 0 0 0 0 2.8916 0.5634 -2.2865 H 0 0 0 0 0 0 3.9595 1.7615 -1.6186 H 0 0 0 0 0 0 5.3213 -0.0888 -2.3252 H 0 0 0 0 0 0 4.3499 -1.2537 -1.4889 H 0 0 0 0 0 0 6.1022 0.9121 -0.2168 H 0 0 0 0 0 0 5.4187 0.0202 1.9767 H 0 0 0 0 0 0 4.3687 -1.1501 1.2380 H 0 0 0 0 0 0 4.0794 1.8860 1.1666 H 0 0 0 0 0 0 3.0404 0.7855 2.0273 H 0 0 0 0 0 0 7.1420 -0.9743 -0.9065 H 0 0 0 0 0 0 -2.1952 -0.3244 1.6841 H 0 0 0 0 0 0 -4.5679 -1.0646 1.8057 H 0 0 0 0 0 0 -3.7697 -4.1058 -1.1348 H 0 0 0 0 0 0 -1.3906 -3.3553 -1.2569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00602269 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -100.742 > 9.37561e-05 > 1 $$$$ ZINC03815782 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.7968 2.2625 -1.2995 C 0 0 0 0 0 0 -2.9175 0.8581 -1.7585 S 0 0 1 0 0 0 -2.1479 -0.1803 -2.5762 O 0 0 0 0 0 0 -3.3465 0.0956 -0.1318 C 0 0 0 0 0 0 -4.6547 -0.4322 -0.0729 C 0 0 0 0 0 0 -5.1280 -1.0641 1.0930 C 0 0 0 0 0 0 -4.2885 -1.1777 2.2155 C 0 0 0 0 0 0 -2.9805 -0.6594 2.1648 C 0 0 0 0 0 0 -2.4932 -0.0229 1.0027 C 0 0 0 0 0 0 -1.1753 0.4668 1.0673 N 0 0 0 0 0 0 -0.9098 1.5677 1.7725 C 0 0 0 0 0 0 0.3673 1.9061 1.7030 N 0 0 0 0 0 0 0.9840 0.9059 0.9337 C 0 0 0 0 0 0 0.0183 -0.0051 0.5516 C 0 0 0 0 0 0 0.0664 -1.2241 -0.2379 C 0 0 0 0 0 0 -0.3732 -2.4422 0.3028 C 0 0 0 0 0 0 -0.3174 -3.5922 -0.5019 C 0 0 0 0 0 0 0.1269 -3.5845 -1.7727 N 0 0 0 0 0 0 0.5263 -2.4054 -2.2904 C 0 0 0 0 0 0 0.5380 -1.2086 -1.5564 C 0 0 0 0 0 0 2.4308 0.9361 0.6743 C 0 0 0 0 0 0 3.1564 -0.2506 0.4323 C 0 0 0 0 0 0 4.5417 -0.2049 0.1768 C 0 0 0 0 0 0 5.2136 1.0314 0.1649 C 0 0 0 0 0 0 4.5021 2.2203 0.4098 C 0 0 0 0 0 0 3.1167 2.1698 0.6639 C 0 0 0 0 0 0 6.5428 1.0767 -0.0799 F 0 0 0 0 0 0 -2.0939 2.7172 -0.3567 H 0 0 0 0 0 0 -0.7635 1.9247 -1.2303 H 0 0 0 0 0 0 -1.8424 3.0307 -2.0700 H 0 0 0 0 0 0 -5.2966 -0.3604 -0.9392 H 0 0 0 0 0 0 -6.1312 -1.4682 1.1218 H 0 0 0 0 0 0 -4.6414 -1.6661 3.1125 H 0 0 0 0 0 0 -2.3293 -0.7510 3.0213 H 0 0 0 0 0 0 -1.6470 2.1474 2.3118 H 0 0 0 0 0 0 -0.7240 -2.4952 1.3212 H 0 0 0 0 0 0 -0.6362 -4.5474 -0.1119 H 0 0 0 0 0 0 0.8614 -2.4202 -3.3169 H 0 0 0 0 0 0 0.8516 -0.2838 -2.0152 H 0 0 0 0 0 0 2.6491 -1.2023 0.4504 H 0 0 0 0 0 0 5.0898 -1.1167 -0.0078 H 0 0 0 0 0 0 5.0186 3.1682 0.4035 H 0 0 0 0 0 0 2.5658 3.0787 0.8536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03815782 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_3_4_1 > -54.8777 > 8.23078e-05 > 1 $$$$ ZINC03815774 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.0193 -1.8958 -0.2655 C 0 0 0 0 0 0 5.5763 -0.4951 0.8651 S 0 0 2 0 0 0 4.9492 -1.1254 2.1083 O 0 0 0 0 0 0 4.1732 0.1065 -0.1198 C 0 0 0 0 0 0 4.3591 1.1598 -1.0366 C 0 0 0 0 0 0 3.2594 1.6250 -1.7851 C 0 0 0 0 0 0 1.9912 1.0330 -1.6106 C 0 0 0 0 0 0 1.8133 -0.0211 -0.6900 C 0 0 0 0 0 0 2.9089 -0.4858 0.0614 C 0 0 0 0 0 0 0.5410 -0.5999 -0.5379 N 0 0 0 0 0 0 0.3757 -1.9084 -0.7414 C 0 0 0 0 0 0 -0.8881 -2.2796 -0.6103 N 0 0 0 0 0 0 -1.5941 -1.1119 -0.2826 C 0 0 0 0 0 0 -0.7000 -0.0595 -0.2461 C 0 0 0 0 0 0 -0.8626 1.3624 0.0056 C 0 0 0 0 0 0 -0.1387 1.9957 1.0271 C 0 0 0 0 0 0 -0.3147 3.3753 1.2213 C 0 0 0 0 0 0 -1.1343 4.1271 0.4611 N 0 0 0 0 0 0 -1.8228 3.5134 -0.5209 C 0 0 0 0 0 0 -1.7198 2.1382 -0.7869 C 0 0 0 0 0 0 -3.0416 -1.1521 -0.0341 C 0 0 0 0 0 0 -3.8357 -2.1394 -0.6561 C 0 0 0 0 0 0 -5.2269 -2.1870 -0.4354 C 0 0 0 0 0 0 -5.8344 -1.2442 0.4142 C 0 0 0 0 0 0 -5.0523 -0.2582 1.0438 C 0 0 0 0 0 0 -3.6613 -0.2147 0.8204 C 0 0 0 0 0 0 -7.1693 -1.2860 0.6267 F 0 0 0 0 0 0 5.7109 -1.6921 -1.2907 H 0 0 0 0 0 0 7.0972 -2.0548 -0.2542 H 0 0 0 0 0 0 5.5332 -2.8118 0.0702 H 0 0 0 0 0 0 5.3335 1.6128 -1.1594 H 0 0 0 0 0 0 3.3817 2.4359 -2.4887 H 0 0 0 0 0 0 1.1407 1.3824 -2.1769 H 0 0 0 0 0 0 2.7737 -1.2812 0.7796 H 0 0 0 0 0 0 1.1674 -2.5971 -1.0038 H 0 0 0 0 0 0 0.5205 1.4246 1.6634 H 0 0 0 0 0 0 0.2206 3.8904 2.0053 H 0 0 0 0 0 0 -2.4720 4.1387 -1.1158 H 0 0 0 0 0 0 -2.2799 1.6839 -1.5903 H 0 0 0 0 0 0 -3.3626 -2.8606 -1.3058 H 0 0 0 0 0 0 -5.8266 -2.9455 -0.9155 H 0 0 0 0 0 0 -5.5196 0.4612 1.6994 H 0 0 0 0 0 0 -3.0637 0.5352 1.3144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03815774 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -82.5055 > 0.000110229 > 1 $$$$ ZINC03815784 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.6054 -1.0504 -1.3087 C 0 0 0 0 0 0 6.1002 0.3215 -0.1688 S 0 0 2 0 0 0 6.6464 -0.0425 1.2122 O 0 0 0 0 0 0 4.3292 -0.1143 -0.1194 C 0 0 0 0 0 0 3.8557 -0.9738 0.8920 C 0 0 0 0 0 0 2.4862 -1.3052 0.9388 C 0 0 0 0 0 0 1.5978 -0.7795 -0.0231 C 0 0 0 0 0 0 2.0820 0.0811 -1.0307 C 0 0 0 0 0 0 3.4498 0.4190 -1.0819 C 0 0 0 0 0 0 0.2307 -1.1027 0.0173 N 0 0 0 0 0 0 -0.1528 -2.3805 -0.0197 C 0 0 0 0 0 0 -1.4702 -2.5079 -0.0221 N 0 0 0 0 0 0 -1.9780 -1.2006 0.0229 C 0 0 0 0 0 0 -0.9127 -0.3212 0.0382 C 0 0 0 0 0 0 -0.8356 1.1300 0.0499 C 0 0 0 0 0 0 -0.1330 1.8023 1.0614 C 0 0 0 0 0 0 -0.0694 3.2047 1.0191 C 0 0 0 0 0 0 -0.6376 3.9380 0.0424 N 0 0 0 0 0 0 -1.3073 3.2860 -0.9278 C 0 0 0 0 0 0 -1.4319 1.8878 -0.9674 C 0 0 0 0 0 0 -3.4267 -0.9566 0.0537 C 0 0 0 0 0 0 -4.3106 -1.8900 -0.5291 C 0 0 0 0 0 0 -5.7023 -1.6675 -0.5158 C 0 0 0 0 0 0 -6.2205 -0.5055 0.0850 C 0 0 0 0 0 0 -5.3495 0.4301 0.6734 C 0 0 0 0 0 0 -3.9585 0.2032 0.6581 C 0 0 0 0 0 0 -7.5552 -0.2881 0.0982 F 0 0 0 0 0 0 5.7683 -1.3926 -1.9166 H 0 0 0 0 0 0 7.3978 -0.7075 -1.9734 H 0 0 0 0 0 0 6.9828 -1.8931 -0.7296 H 0 0 0 0 0 0 4.5385 -1.3662 1.6327 H 0 0 0 0 0 0 2.1080 -1.9526 1.7156 H 0 0 0 0 0 0 1.3899 0.4816 -1.7561 H 0 0 0 0 0 0 3.8144 1.0855 -1.8496 H 0 0 0 0 0 0 0.5203 -3.2263 -0.0612 H 0 0 0 0 0 0 0.3279 1.2497 1.8660 H 0 0 0 0 0 0 0.4559 3.7522 1.7876 H 0 0 0 0 0 0 -1.7526 3.8974 -1.6987 H 0 0 0 0 0 0 -1.9674 1.4002 -1.7682 H 0 0 0 0 0 0 -3.9063 -2.7803 -0.9874 H 0 0 0 0 0 0 -6.3710 -2.3868 -0.9641 H 0 0 0 0 0 0 -5.7496 1.3187 1.1382 H 0 0 0 0 0 0 -3.2954 0.9172 1.1206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03815784 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_3_4_1 > -72.9341 > 0.000133146 > 1 $$$$ ZINC03810104 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.9235 1.9717 -0.3584 C 0 0 0 0 0 0 5.1922 1.6970 -0.9073 C 0 0 0 0 0 0 5.6752 0.3760 -0.9305 C 0 0 0 0 0 0 4.8929 -0.6673 -0.4024 C 0 0 0 0 0 0 3.6247 -0.3891 0.1462 C 0 0 0 0 0 0 3.1265 0.9323 0.1691 C 0 0 0 0 0 0 1.7987 1.2375 0.7274 C 0 0 0 0 0 0 0.6595 0.4636 0.8465 C 0 0 0 0 0 0 -0.3154 1.2466 1.4692 N 0 0 0 0 0 0 0.2764 2.4246 1.7019 C 0 0 0 0 0 0 1.5250 2.4957 1.2703 N 0 0 0 0 0 0 -1.6828 0.8853 1.8060 C 0 0 0 0 0 0 -2.5600 0.7256 0.5497 C 0 0 0 0 0 0 -3.9543 0.1560 0.8621 C 0 0 0 0 0 0 -5.9623 -0.9460 -0.1332 C 0 0 0 0 0 0 -7.0585 -0.3082 -0.9980 C 0 0 0 0 0 0 -6.3034 0.5565 -2.0031 C 0 0 0 0 0 0 -5.0678 0.9920 -1.2201 C 0 0 0 0 0 0 0.3881 -0.8969 0.4035 C 0 0 0 0 0 0 0.0843 -1.9207 1.3168 C 0 0 0 0 0 0 -0.1990 -3.2062 0.8256 C 0 0 0 0 0 0 -0.2235 -3.4965 -0.4887 N 0 0 0 0 0 0 0.1111 -2.5286 -1.3620 C 0 0 0 0 0 0 0.4091 -1.2145 -0.9650 C 0 0 0 0 0 0 6.8898 0.1085 -1.4594 F 0 0 0 0 0 0 -4.7174 -0.1700 -0.3700 N 0 3 0 0 0 0 3.5547 2.9866 -0.3381 H 0 0 0 0 0 0 5.7968 2.4971 -1.3085 H 0 0 0 0 0 0 5.2714 -1.6789 -0.4161 H 0 0 0 0 0 0 3.0415 -1.1960 0.5603 H 0 0 0 0 0 0 -0.2191 3.2560 2.1829 H 0 0 0 0 0 0 -1.6555 -0.0361 2.3876 H 0 0 0 0 0 0 -2.0951 1.6511 2.4651 H 0 0 0 0 0 0 -2.6399 1.6938 0.0529 H 0 0 0 0 0 0 -2.0615 0.0638 -0.1580 H 0 0 0 0 0 0 -3.8356 -0.7606 1.4436 H 0 0 0 0 0 0 -4.5199 0.8503 1.4867 H 0 0 0 0 0 0 -5.7937 -1.9845 -0.4237 H 0 0 0 0 0 0 -6.2604 -0.9482 0.9174 H 0 0 0 0 0 0 -7.7019 -1.0474 -1.4789 H 0 0 0 0 0 0 -7.6982 0.3234 -0.3783 H 0 0 0 0 0 0 -6.0127 -0.0409 -2.8694 H 0 0 0 0 0 0 -6.8950 1.3990 -2.3663 H 0 0 0 0 0 0 -5.3197 1.8519 -0.5956 H 0 0 0 0 0 0 -4.2448 1.2855 -1.8742 H 0 0 0 0 0 0 0.0904 -1.7326 2.3807 H 0 0 0 0 0 0 -0.4366 -4.0134 1.5027 H 0 0 0 0 0 0 0.1134 -2.8011 -2.4071 H 0 0 0 0 0 0 0.6566 -0.4633 -1.7014 H 0 0 0 0 0 0 -4.1292 -0.7701 -0.9342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 26 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 26 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 M CHG 1 26 1 M END > ZINC03810104 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 17 > 0.000110209 > 1 $$$$ ZINC03815785 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.0746 -1.6247 0.4899 C 0 0 0 0 0 0 5.3523 -1.1032 0.7757 C 0 0 0 0 0 0 5.6515 0.2338 0.4575 C 0 0 0 0 0 0 4.6757 1.0463 -0.1482 C 0 0 0 0 0 0 3.3988 0.5217 -0.4330 C 0 0 0 0 0 0 3.0847 -0.8181 -0.1136 C 0 0 0 0 0 0 1.7505 -1.3793 -0.3936 C 0 0 0 0 0 0 0.5183 -0.7741 -0.5506 C 0 0 0 0 0 0 -0.4140 -1.7802 -0.8035 N 0 0 0 0 0 0 0.2854 -2.9208 -0.8072 C 0 0 0 0 0 0 1.5728 -2.7571 -0.5530 N 0 0 0 0 0 0 -1.8431 -1.6275 -1.0015 C 0 0 0 0 0 0 -2.5603 -1.3786 0.3421 C 0 0 0 0 0 0 -3.7265 0.7730 -0.0576 C 0 0 0 0 0 0 -5.0980 1.4613 -0.1820 C 0 0 0 0 0 0 -5.8592 1.1838 0.9849 O 0 0 0 0 0 0 -6.1166 -0.2010 1.1647 C 0 0 0 0 0 0 -4.7743 -0.9360 1.3403 C 0 0 0 0 0 0 0.1149 0.6203 -0.4536 C 0 0 0 0 0 0 -0.2547 1.3492 -1.5961 C 0 0 0 0 0 0 -0.6757 2.6809 -1.4437 C 0 0 0 0 0 0 -0.7833 3.2767 -0.2418 N 0 0 0 0 0 0 -0.3826 2.5967 0.8488 C 0 0 0 0 0 0 0.0573 1.2632 0.7935 C 0 0 0 0 0 0 6.8747 0.7381 0.7324 F 0 0 0 0 0 0 -3.8702 -0.6901 0.1857 N 0 3 0 0 0 0 3.8490 -2.6523 0.7338 H 0 0 0 0 0 0 6.1043 -1.7266 1.2369 H 0 0 0 0 0 0 4.9128 2.0706 -0.3961 H 0 0 0 0 0 0 2.6679 1.1544 -0.9097 H 0 0 0 0 0 0 -0.1541 -3.8934 -0.9786 H 0 0 0 0 0 0 -1.9903 -0.8128 -1.7086 H 0 0 0 0 0 0 -2.2317 -2.5241 -1.4869 H 0 0 0 0 0 0 -2.6953 -2.3449 0.8320 H 0 0 0 0 0 0 -1.9347 -0.7960 1.0211 H 0 0 0 0 0 0 -3.1713 1.2320 0.7631 H 0 0 0 0 0 0 -3.1495 0.9633 -0.9625 H 0 0 0 0 0 0 -4.9708 2.5407 -0.2752 H 0 0 0 0 0 0 -5.6317 1.1255 -1.0728 H 0 0 0 0 0 0 -6.7390 -0.3337 2.0506 H 0 0 0 0 0 0 -6.6799 -0.5968 0.3178 H 0 0 0 0 0 0 -4.9580 -2.0060 1.4544 H 0 0 0 0 0 0 -4.2945 -0.5990 2.2618 H 0 0 0 0 0 0 -0.1955 0.9040 -2.5794 H 0 0 0 0 0 0 -0.9680 3.2675 -2.3021 H 0 0 0 0 0 0 -0.4458 3.1168 1.7933 H 0 0 0 0 0 0 0.3549 0.7485 1.6962 H 0 0 0 0 0 0 -4.3224 -1.0926 -0.6245 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 26 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 26 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 26 48 1 0 0 0 M CHG 1 26 1 M END > ZINC03815785 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 1.05279 > 6.82768e-05 > 1 $$$$ ZINC03815745 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.7441 2.3607 0.1011 C 0 0 0 0 0 0 4.9496 2.4619 -0.6220 C 0 0 0 0 0 0 5.5619 1.3018 -1.1299 C 0 0 0 0 0 0 4.9724 0.0432 -0.9113 C 0 0 0 0 0 0 3.7670 -0.0544 -0.1873 C 0 0 0 0 0 0 3.1389 1.1042 0.3210 C 0 0 0 0 0 0 1.8770 1.0264 1.0718 C 0 0 0 0 0 0 0.8352 0.1228 0.9883 C 0 0 0 0 0 0 -0.1381 0.5254 1.9035 N 0 0 0 0 0 0 0.3736 1.6032 2.5110 C 0 0 0 0 0 0 1.5618 1.9689 2.0566 N 0 0 0 0 0 0 -1.4483 -0.0584 2.1309 C 0 0 0 0 0 0 -2.3964 0.2677 0.9618 C 0 0 0 0 0 0 -3.7539 -0.4475 1.0568 C 0 0 0 0 0 0 -5.1080 1.1058 -0.3422 C 0 0 0 0 0 0 -5.9438 1.2223 -1.6309 C 0 0 0 0 0 0 -6.9754 0.2463 -1.5993 O 0 0 0 0 0 0 -6.4786 -1.0838 -1.5661 C 0 0 0 0 0 0 -5.6639 -1.2751 -0.2730 C 0 0 0 0 0 0 0.6583 -1.0405 0.1293 C 0 0 0 0 0 0 0.5657 -2.3401 0.6341 C 0 0 0 0 0 0 0.4135 -3.3641 -0.3064 C 0 0 0 0 0 0 0.3246 -3.1005 -1.6173 N 0 0 0 0 0 0 0.4595 -1.8363 -1.9906 C 0 0 0 0 0 0 0.5938 -0.7914 -1.1851 N 0 0 0 0 0 0 6.7165 1.3951 -1.8264 F 0 0 0 0 0 0 -4.5707 -0.2723 -0.1745 N 0 3 0 0 0 0 3.2750 3.2509 0.4931 H 0 0 0 0 0 0 5.4063 3.4266 -0.7865 H 0 0 0 0 0 0 5.4500 -0.8448 -1.2982 H 0 0 0 0 0 0 3.3331 -1.0263 -0.0176 H 0 0 0 0 0 0 -0.1455 2.1535 3.2830 H 0 0 0 0 0 0 -1.3316 -1.1342 2.2614 H 0 0 0 0 0 0 -1.8476 0.3276 3.0704 H 0 0 0 0 0 0 -2.5309 1.3492 0.9240 H 0 0 0 0 0 0 -1.9154 -0.0093 0.0230 H 0 0 0 0 0 0 -3.5650 -1.5126 1.2056 H 0 0 0 0 0 0 -4.3082 -0.1086 1.9344 H 0 0 0 0 0 0 -5.7278 1.3681 0.5176 H 0 0 0 0 0 0 -4.2992 1.8360 -0.3812 H 0 0 0 0 0 0 -6.3946 2.2131 -1.7006 H 0 0 0 0 0 0 -5.3238 1.0922 -2.5198 H 0 0 0 0 0 0 -7.3199 -1.7777 -1.5893 H 0 0 0 0 0 0 -5.8739 -1.2871 -2.4518 H 0 0 0 0 0 0 -5.2522 -2.2858 -0.2507 H 0 0 0 0 0 0 -6.3259 -1.1851 0.5908 H 0 0 0 0 0 0 0.6479 -2.5466 1.6913 H 0 0 0 0 0 0 0.3401 -4.3981 -0.0034 H 0 0 0 0 0 0 0.3953 -1.6302 -3.0483 H 0 0 0 0 0 0 -3.9508 -0.4476 -0.9554 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 27 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 27 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 27 50 1 0 0 0 M CHG 1 27 1 M END > ZINC03815745 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -59.0931 > 7.44424e-05 > 1 $$$$ ZINC03810097 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.2484 1.9133 -0.3336 C 0 0 0 0 0 0 5.4795 1.6155 -0.9517 C 0 0 0 0 0 0 5.9045 0.2789 -1.0605 C 0 0 0 0 0 0 5.1020 -0.7573 -0.5486 C 0 0 0 0 0 0 3.8715 -0.4560 0.0693 C 0 0 0 0 0 0 3.4315 0.8816 0.1783 C 0 0 0 0 0 0 2.1431 1.2111 0.8096 C 0 0 0 0 0 0 0.9769 0.4801 0.9385 C 0 0 0 0 0 0 0.0644 1.2686 1.6443 N 0 0 0 0 0 0 0.7165 2.4072 1.9102 C 0 0 0 0 0 0 1.9482 2.4488 1.4283 N 0 0 0 0 0 0 -1.3007 0.9456 2.0275 C 0 0 0 0 0 0 -2.2383 0.8586 0.8077 C 0 0 0 0 0 0 -3.6176 0.2730 1.1550 C 0 0 0 0 0 0 -4.8728 1.1124 -0.8258 C 0 0 0 0 0 0 -5.6872 0.6869 -2.0622 C 0 0 0 0 0 0 -6.7671 -0.1345 -1.6419 O 0 0 0 0 0 0 -6.3389 -1.3350 -1.0151 C 0 0 0 0 0 0 -5.5512 -0.9731 0.2578 C 0 0 0 0 0 0 0.6263 -0.8408 0.4349 C 0 0 0 0 0 0 0.2974 -1.8968 1.3018 C 0 0 0 0 0 0 -0.0734 -3.1356 0.7528 C 0 0 0 0 0 0 -0.1600 -3.3501 -0.5736 N 0 0 0 0 0 0 0.2037 -2.3557 -1.4046 C 0 0 0 0 0 0 0.5869 -1.0837 -0.9486 C 0 0 0 0 0 0 7.0826 -0.0107 -1.6561 F 0 0 0 0 0 0 -4.4095 -0.0738 -0.0557 N 0 3 0 0 0 0 3.9242 2.9398 -0.2474 H 0 0 0 0 0 0 6.0997 2.4098 -1.3404 H 0 0 0 0 0 0 5.4363 -1.7813 -0.6281 H 0 0 0 0 0 0 3.2725 -1.2581 0.4701 H 0 0 0 0 0 0 0.2786 3.2313 2.4554 H 0 0 0 0 0 0 -1.2806 0.0050 2.5777 H 0 0 0 0 0 0 -1.6577 1.7016 2.7289 H 0 0 0 0 0 0 -2.3354 1.8539 0.3725 H 0 0 0 0 0 0 -1.7793 0.2371 0.0401 H 0 0 0 0 0 0 -3.4629 -0.6370 1.7384 H 0 0 0 0 0 0 -4.1763 0.9574 1.7966 H 0 0 0 0 0 0 -5.4875 1.7501 -0.1873 H 0 0 0 0 0 0 -4.0259 1.7169 -1.1523 H 0 0 0 0 0 0 -6.0866 1.5647 -2.5720 H 0 0 0 0 0 0 -5.0645 0.1560 -2.7846 H 0 0 0 0 0 0 -7.2139 -1.9347 -0.7609 H 0 0 0 0 0 0 -5.7342 -1.9296 -1.7023 H 0 0 0 0 0 0 -5.1917 -1.8877 0.7331 H 0 0 0 0 0 0 -6.2183 -0.4873 0.9730 H 0 0 0 0 0 0 0.3478 -1.7681 2.3735 H 0 0 0 0 0 0 -0.3342 -3.9648 1.3939 H 0 0 0 0 0 0 0.1565 -2.5691 -2.4623 H 0 0 0 0 0 0 0.8504 -0.3063 -1.6514 H 0 0 0 0 0 0 -3.7906 -0.6011 -0.6589 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 27 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 27 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 27 1 M END > ZINC03810097 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 4.93382 > 9.64815e-05 > 1 $$$$ ZINC03815744 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.7961 1.4033 -0.5554 C 0 0 0 0 0 0 -3.5743 1.1387 0.0955 C 0 0 0 0 0 0 -3.2503 -0.1719 0.5102 C 0 0 0 0 0 0 -4.1701 -1.2137 0.2695 C 0 0 0 0 0 0 -5.3904 -0.9539 -0.3816 C 0 0 0 0 0 0 -5.7043 0.3545 -0.7958 C 0 0 0 0 0 0 -6.5009 -2.2392 -0.6785 Cl 0 0 0 0 0 0 -1.9729 -0.4633 1.1814 C 0 0 0 0 0 0 -0.7378 0.1513 1.0978 C 0 0 0 0 0 0 0.1254 -0.5258 1.9631 N 0 0 0 0 0 0 -0.6209 -1.4861 2.5229 C 0 0 0 0 0 0 -1.8712 -1.5187 2.0909 N 0 0 0 0 0 0 1.5320 -0.2645 2.2222 C 0 0 0 0 0 0 2.4136 -0.6004 1.0041 C 0 0 0 0 0 0 3.8674 -0.1261 1.1698 C 0 0 0 0 0 0 4.9276 -1.6038 -0.5317 C 0 0 0 0 0 0 5.7327 -1.6218 -1.8450 C 0 0 0 0 0 0 6.9191 -0.8610 -1.6682 O 0 0 0 0 0 0 6.6629 0.5054 -1.3771 C 0 0 0 0 0 0 5.8934 0.5904 -0.0458 C 0 0 0 0 0 0 -0.2865 1.2592 0.2672 C 0 0 0 0 0 0 0.1817 2.4590 0.8295 C 0 0 0 0 0 0 0.6392 3.4760 -0.0249 C 0 0 0 0 0 0 0.6791 3.3422 -1.3641 N 0 0 0 0 0 0 0.1860 2.2133 -1.9061 C 0 0 0 0 0 0 -0.2915 1.1422 -1.1331 C 0 0 0 0 0 0 4.6411 -0.2092 -0.0981 N 0 3 0 0 0 0 -5.0384 2.4097 -0.8655 H 0 0 0 0 0 0 -2.8901 1.9507 0.2874 H 0 0 0 0 0 0 -3.9340 -2.2179 0.5884 H 0 0 0 0 0 0 -6.6441 0.5507 -1.2935 H 0 0 0 0 0 0 -0.2402 -2.1884 3.2510 H 0 0 0 0 0 0 1.6333 0.7828 2.5061 H 0 0 0 0 0 0 1.8437 -0.8478 3.0903 H 0 0 0 0 0 0 2.3719 -1.6766 0.8327 H 0 0 0 0 0 0 1.9934 -0.1354 0.1132 H 0 0 0 0 0 0 3.8489 0.9157 1.4965 H 0 0 0 0 0 0 4.3676 -0.6870 1.9619 H 0 0 0 0 0 0 5.4897 -2.1243 0.2464 H 0 0 0 0 0 0 4.0023 -2.1619 -0.6780 H 0 0 0 0 0 0 6.0034 -2.6452 -2.1082 H 0 0 0 0 0 0 5.1466 -1.2246 -2.6757 H 0 0 0 0 0 0 7.6127 1.0362 -1.2996 H 0 0 0 0 0 0 6.1037 0.9706 -2.1909 H 0 0 0 0 0 0 5.6652 1.6350 0.1743 H 0 0 0 0 0 0 6.5286 0.2288 0.7656 H 0 0 0 0 0 0 0.1717 2.6087 1.8995 H 0 0 0 0 0 0 1.0069 4.4082 0.3782 H 0 0 0 0 0 0 0.2011 2.1490 -2.9842 H 0 0 0 0 0 0 -0.6604 0.2449 -1.6090 H 0 0 0 0 0 0 4.0630 0.2151 -0.8126 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 27 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 27 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M CHG 1 27 1 M END > ZINC03815744 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 6.2827 > 4.86893e-05 > 1 $$$$ ZINC03815769 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.5599 2.4882 0.0742 C 0 0 0 0 0 0 4.7163 2.4082 -0.7273 C 0 0 0 0 0 0 5.1825 1.1542 -1.1618 C 0 0 0 0 0 0 4.4963 -0.0169 -0.7916 C 0 0 0 0 0 0 3.3396 0.0668 0.0096 C 0 0 0 0 0 0 2.8584 1.3208 0.4464 C 0 0 0 0 0 0 1.6457 1.4316 1.2700 C 0 0 0 0 0 0 0.5149 0.6399 1.3335 C 0 0 0 0 0 0 -0.3539 1.2244 2.2572 N 0 0 0 0 0 0 0.2982 2.2975 2.7216 C 0 0 0 0 0 0 1.4870 2.4889 2.1706 N 0 0 0 0 0 0 -1.6836 0.7831 2.6501 C 0 0 0 0 0 0 -2.6876 0.8569 1.4770 C 0 0 0 0 0 0 -3.3212 -0.5065 1.1284 C 0 0 0 0 0 0 -4.7765 0.4489 -0.6616 C 0 0 0 0 0 0 -5.2314 0.2661 -2.1204 C 0 0 0 0 0 0 -5.7882 -1.0323 -2.2663 O 0 0 0 0 0 0 -4.8387 -2.0616 -2.0278 C 0 0 0 0 0 0 -4.3434 -1.9578 -0.5735 C 0 0 0 0 0 0 0.1575 -0.5623 0.5972 C 0 0 0 0 0 0 0.3884 -1.8487 1.0946 C 0 0 0 0 0 0 -0.0331 -2.9151 0.2891 C 0 0 0 0 0 0 -0.6578 -2.6973 -0.8857 N 0 0 0 0 0 0 -0.7550 -1.4464 -1.2666 C 0 0 0 0 0 0 -0.4501 -0.3681 -0.5880 N 0 0 0 0 0 0 -1.4742 -1.2200 -2.3923 N 0 0 0 0 0 0 6.2884 1.0726 -1.9342 F 0 0 0 0 0 0 -3.8004 -0.6051 -0.2769 N 0 3 0 0 0 0 3.2036 3.4513 0.4093 H 0 0 0 0 0 0 5.2474 3.3060 -1.0077 H 0 0 0 0 0 0 4.8653 -0.9771 -1.1208 H 0 0 0 0 0 0 2.8364 -0.8405 0.2989 H 0 0 0 0 0 0 -0.1100 2.9656 3.4670 H 0 0 0 0 0 0 -1.5985 -0.2244 3.0593 H 0 0 0 0 0 0 -2.0273 1.4122 3.4732 H 0 0 0 0 0 0 -3.4738 1.5712 1.7257 H 0 0 0 0 0 0 -2.1925 1.2786 0.6007 H 0 0 0 0 0 0 -2.5832 -1.2967 1.2735 H 0 0 0 0 0 0 -4.1346 -0.7209 1.8242 H 0 0 0 0 0 0 -5.6427 0.4116 0.0017 H 0 0 0 0 0 0 -4.3367 1.4410 -0.5543 H 0 0 0 0 0 0 -5.9901 1.0073 -2.3745 H 0 0 0 0 0 0 -4.4020 0.4074 -2.8159 H 0 0 0 0 0 0 -5.3165 -3.0281 -2.1925 H 0 0 0 0 0 0 -4.0193 -1.9929 -2.7431 H 0 0 0 0 0 0 -3.5769 -2.7149 -0.3976 H 0 0 0 0 0 0 -5.1693 -2.1805 0.1047 H 0 0 0 0 0 0 0.8746 -2.0086 2.0477 H 0 0 0 0 0 0 0.0953 -3.9411 0.6009 H 0 0 0 0 0 0 -1.4112 -2.0116 -3.0184 H 0 0 0 0 0 0 -1.1801 -0.3621 -2.8394 H 0 0 0 0 0 0 -2.9808 -0.4915 -0.8707 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 28 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 28 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 28 52 1 0 0 0 M CHG 1 28 1 M END > ZINC03815769 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -108.14 > 9.03595e-05 > 1 $$$$ ZINC03815751 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.8403 1.4550 1.1164 C 0 0 0 0 0 0 -6.2054 2.1473 0.7415 S 0 0 0 0 0 0 -5.0963 0.8088 0.4179 C 0 0 0 0 0 0 -5.3997 -0.5083 0.8218 C 0 0 0 0 0 0 -4.4898 -1.5497 0.5559 C 0 0 0 0 0 0 -3.2777 -1.2743 -0.1076 C 0 0 0 0 0 0 -2.9637 0.0415 -0.5106 C 0 0 0 0 0 0 -3.8833 1.0770 -0.2449 C 0 0 0 0 0 0 -1.6946 0.3425 -1.1921 C 0 0 0 0 0 0 -0.4489 -0.2473 -1.0953 C 0 0 0 0 0 0 0.4025 0.4289 -1.9726 N 0 0 0 0 0 0 -0.3620 1.3611 -2.5551 C 0 0 0 0 0 0 -1.6134 1.3786 -2.1253 N 0 0 0 0 0 0 1.8156 0.1936 -2.2194 C 0 0 0 0 0 0 2.6806 0.5816 -1.0051 C 0 0 0 0 0 0 4.1461 0.1375 -1.1475 C 0 0 0 0 0 0 5.1595 1.6870 0.5183 C 0 0 0 0 0 0 5.9517 1.7607 1.8374 C 0 0 0 0 0 0 7.1558 1.0209 1.6934 O 0 0 0 0 0 0 6.9316 -0.3586 1.4400 C 0 0 0 0 0 0 6.1765 -0.4990 0.1052 C 0 0 0 0 0 0 0.0201 -1.3283 -0.2393 C 0 0 0 0 0 0 0.5212 -2.5277 -0.7735 C 0 0 0 0 0 0 0.9932 -3.5173 0.1049 C 0 0 0 0 0 0 1.0167 -3.3571 1.4415 N 0 0 0 0 0 0 0.4926 -2.2293 1.9566 C 0 0 0 0 0 0 -0.0013 -1.1846 1.1583 C 0 0 0 0 0 0 4.9070 0.2744 0.1235 N 0 3 0 0 0 0 -8.5699 2.2592 1.2138 H 0 0 0 0 0 0 -8.1690 0.7908 0.3168 H 0 0 0 0 0 0 -7.8219 0.9004 2.0545 H 0 0 0 0 0 0 -6.3215 -0.7338 1.3366 H 0 0 0 0 0 0 -4.7225 -2.5603 0.8593 H 0 0 0 0 0 0 -2.5913 -2.0802 -0.3167 H 0 0 0 0 0 0 -3.6504 2.0848 -0.5552 H 0 0 0 0 0 0 0.0060 2.0554 -3.2972 H 0 0 0 0 0 0 1.9431 -0.8579 -2.4759 H 0 0 0 0 0 0 2.1181 0.7623 -3.1003 H 0 0 0 0 0 0 2.6124 1.6607 -0.8625 H 0 0 0 0 0 0 2.2644 0.1306 -0.1052 H 0 0 0 0 0 0 4.1545 -0.9131 -1.4451 H 0 0 0 0 0 0 4.6393 0.6880 -1.9513 H 0 0 0 0 0 0 5.7176 2.1966 -0.2699 H 0 0 0 0 0 0 4.2211 2.2290 0.6401 H 0 0 0 0 0 0 6.1979 2.7970 2.0728 H 0 0 0 0 0 0 5.3665 1.3753 2.6742 H 0 0 0 0 0 0 7.8932 -0.8707 1.3864 H 0 0 0 0 0 0 6.3749 -0.8119 2.2623 H 0 0 0 0 0 0 5.9728 -1.5542 -0.0862 H 0 0 0 0 0 0 6.8112 -0.1473 -0.7110 H 0 0 0 0 0 0 0.5246 -2.6985 -1.8404 H 0 0 0 0 0 0 1.3858 -4.4484 -0.2764 H 0 0 0 0 0 0 0.4952 -2.1439 3.0333 H 0 0 0 0 0 0 -0.3959 -0.2871 1.6130 H 0 0 0 0 0 0 4.3316 -0.1412 0.8453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 28 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 28 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 M CHG 1 28 1 M END > ZINC03815751 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 9.11744 > 7.27176e-05 > 1 $$$$ ZINC03815754 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.3842 -2.2690 0.0676 C 0 0 0 0 0 0 4.6463 -2.0385 0.6495 C 0 0 0 0 0 0 5.1188 -0.7223 0.8107 C 0 0 0 0 0 0 4.3242 0.3634 0.3810 C 0 0 0 0 0 0 3.0656 0.1255 -0.2026 C 0 0 0 0 0 0 2.5811 -1.1896 -0.3592 C 0 0 0 0 0 0 1.2596 -1.4481 -0.9538 C 0 0 0 0 0 0 0.1212 -0.6668 -1.0251 C 0 0 0 0 0 0 -0.8447 -1.3964 -1.7234 N 0 0 0 0 0 0 -0.2500 -2.5536 -2.0387 C 0 0 0 0 0 0 0.9937 -2.6587 -1.5980 N 0 0 0 0 0 0 -2.2036 -1.0027 -2.0616 C 0 0 0 0 0 0 -3.1042 -0.8866 -0.8160 C 0 0 0 0 0 0 -4.4472 -0.1970 -1.1126 C 0 0 0 0 0 0 -5.6952 -0.9728 0.8985 C 0 0 0 0 0 0 -6.4393 -0.5074 2.1646 C 0 0 0 0 0 0 -7.4725 0.3915 1.7873 O 0 0 0 0 0 0 -6.9820 1.5674 1.1594 C 0 0 0 0 0 0 -6.2614 1.1677 -0.1416 C 0 0 0 0 0 0 -0.1592 0.6531 -0.4769 C 0 0 0 0 0 0 -0.4636 1.7457 -1.3064 C 0 0 0 0 0 0 -0.7698 2.9827 -0.7148 C 0 0 0 0 0 0 -0.8192 3.1615 0.6188 N 0 0 0 0 0 0 -0.4737 2.1315 1.4132 C 0 0 0 0 0 0 -0.1537 0.8583 0.9133 C 0 0 0 0 0 0 4.8663 1.9935 0.5621 Cl 0 0 0 0 0 0 6.6641 -0.4653 1.5352 Cl 0 0 0 0 0 0 -5.1755 0.1882 0.1261 N 0 3 0 0 0 0 3.0253 -3.2807 -0.0557 H 0 0 0 0 0 0 5.2534 -2.8717 0.9724 H 0 0 0 0 0 0 2.4787 0.9652 -0.5379 H 0 0 0 0 0 0 -0.7383 -3.3430 -2.5926 H 0 0 0 0 0 0 -2.1514 -0.0562 -2.5996 H 0 0 0 0 0 0 -2.6171 -1.7290 -2.7633 H 0 0 0 0 0 0 -3.2603 -1.8843 -0.4043 H 0 0 0 0 0 0 -2.5869 -0.3201 -0.0433 H 0 0 0 0 0 0 -4.2445 0.7091 -1.6875 H 0 0 0 0 0 0 -5.0730 -0.8287 -1.7463 H 0 0 0 0 0 0 -6.3722 -1.5587 0.2735 H 0 0 0 0 0 0 -4.8821 -1.6379 1.1914 H 0 0 0 0 0 0 -6.8824 -1.3618 2.6780 H 0 0 0 0 0 0 -5.7592 -0.0294 2.8720 H 0 0 0 0 0 0 -7.8209 2.2289 0.9394 H 0 0 0 0 0 0 -6.3164 2.1104 1.8329 H 0 0 0 0 0 0 -5.8545 2.0612 -0.6189 H 0 0 0 0 0 0 -6.9826 0.7378 -0.8400 H 0 0 0 0 0 0 -0.4443 1.6460 -2.3821 H 0 0 0 0 0 0 -1.0117 3.8396 -1.3262 H 0 0 0 0 0 0 -0.4876 2.3166 2.4771 H 0 0 0 0 0 0 0.0923 0.0515 1.5887 H 0 0 0 0 0 0 -4.5035 0.6647 0.7146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 28 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 28 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 28 51 1 0 0 0 M CHG 1 28 1 M END > ZINC03815754 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 3.5563 > 8.56313e-05 > 1 $$$$ ZINC03815753 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.5586 4.4665 -1.6443 C 0 0 0 0 0 0 -3.2884 3.0695 -1.6117 O 0 0 0 0 0 0 -2.1510 2.6488 -1.0182 C 0 0 0 0 0 0 -1.3224 3.5395 -0.4802 N 0 0 0 0 0 0 -0.2223 3.0614 0.1128 C 0 0 0 0 0 0 0.0632 1.6912 0.1519 C 0 0 0 0 0 0 -0.8749 0.8495 -0.4589 C 0 0 0 0 0 0 -1.9846 1.3362 -1.0255 N 0 0 0 0 0 0 -0.7556 -0.6073 -0.4656 C 0 0 0 0 0 0 -1.6898 -1.5673 -0.1215 C 0 0 0 0 0 0 -1.1221 -2.8316 -0.3054 N 0 0 0 0 0 0 0.0912 -2.5866 -0.7684 C 0 0 0 0 0 0 0.3930 -1.2865 -0.8838 N 0 0 0 0 0 0 1.6434 -0.7539 -1.3990 C 0 0 0 0 0 0 2.7909 -0.9146 -0.3857 C 0 0 0 0 0 0 4.1193 -0.3312 -0.9019 C 0 0 0 0 0 0 5.2048 0.1399 1.2912 C 0 0 0 0 0 0 6.4269 -0.1713 2.1765 C 0 0 0 0 0 0 7.6094 0.1207 1.4464 O 0 0 0 0 0 0 7.7512 -0.6773 0.2804 C 0 0 0 0 0 0 6.5745 -0.3786 -0.6676 C 0 0 0 0 0 0 -3.0760 -1.4195 0.3436 C 0 0 0 0 0 0 -3.4487 -0.3835 1.2276 C 0 0 0 0 0 0 -4.7834 -0.2600 1.6632 C 0 0 0 0 0 0 -5.7543 -1.1781 1.2225 C 0 0 0 0 0 0 -5.3918 -2.2197 0.3488 C 0 0 0 0 0 0 -4.0565 -2.3388 -0.0862 C 0 0 0 0 0 0 -7.0340 -1.0612 1.6424 F 0 0 0 0 0 0 5.2676 -0.6070 0.0046 N 0 3 0 0 0 0 -4.5055 4.6398 -2.1548 H 0 0 0 0 0 0 -2.7837 5.0091 -2.1877 H 0 0 0 0 0 0 -3.6433 4.8789 -0.6379 H 0 0 0 0 0 0 0.4410 3.7821 0.5676 H 0 0 0 0 0 0 0.9327 1.3093 0.6572 H 0 0 0 0 0 0 0.7760 -3.3789 -1.0343 H 0 0 0 0 0 0 1.8737 -1.2854 -2.3239 H 0 0 0 0 0 0 1.5058 0.2902 -1.6800 H 0 0 0 0 0 0 2.4975 -0.4334 0.5471 H 0 0 0 0 0 0 2.9158 -1.9744 -0.1584 H 0 0 0 0 0 0 4.3268 -0.7737 -1.8785 H 0 0 0 0 0 0 4.0231 0.7436 -1.0696 H 0 0 0 0 0 0 5.1646 1.2131 1.0935 H 0 0 0 0 0 0 4.2993 -0.1124 1.8436 H 0 0 0 0 0 0 6.4063 0.4421 3.0782 H 0 0 0 0 0 0 6.4277 -1.2134 2.5013 H 0 0 0 0 0 0 8.6980 -0.4338 -0.2035 H 0 0 0 0 0 0 7.7917 -1.7355 0.5447 H 0 0 0 0 0 0 6.6571 -1.0070 -1.5564 H 0 0 0 0 0 0 6.6378 0.6572 -1.0083 H 0 0 0 0 0 0 -2.7097 0.3225 1.5707 H 0 0 0 0 0 0 -5.0667 0.5374 2.3339 H 0 0 0 0 0 0 -6.1383 -2.9245 0.0137 H 0 0 0 0 0 0 -3.7742 -3.1369 -0.7564 H 0 0 0 0 0 0 5.2312 -1.5932 0.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 29 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 29 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 29 54 1 0 0 0 M CHG 1 29 1 M END > ZINC03815753 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -65.0122 > 6.90846e-05 > 1 $$$$ ZINC03815764 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.1659 -1.8772 0.5311 C 0 0 0 0 0 0 -2.9481 -1.5771 -0.1103 C 0 0 0 0 0 0 -2.7005 -0.2792 -0.6072 C 0 0 0 0 0 0 -3.6890 0.7124 -0.4575 C 0 0 0 0 0 0 -4.9084 0.4258 0.1865 C 0 0 0 0 0 0 -5.1451 -0.8760 0.6803 C 0 0 0 0 0 0 -5.9436 1.5277 0.3348 C 0 0 0 0 0 0 -6.9591 1.1474 1.1100 F 0 0 0 0 0 0 -5.3710 2.6006 0.8796 F 0 0 0 0 0 0 -6.4154 1.8516 -0.8674 F 0 0 0 0 0 0 -1.4307 0.0512 -1.2724 C 0 0 0 0 0 0 -0.1588 -0.4673 -1.1199 C 0 0 0 0 0 0 0.6765 0.2046 -2.0159 N 0 0 0 0 0 0 -0.1202 1.0671 -2.6593 C 0 0 0 0 0 0 -1.3801 1.0427 -2.2548 N 0 0 0 0 0 0 2.1038 0.0256 -2.2277 C 0 0 0 0 0 0 2.9297 0.5172 -1.0237 C 0 0 0 0 0 0 4.4208 0.1561 -1.1352 C 0 0 0 0 0 0 5.3266 1.8463 0.4541 C 0 0 0 0 0 0 6.1060 2.0350 1.7694 C 0 0 0 0 0 0 7.3538 1.3643 1.6656 O 0 0 0 0 0 0 7.2159 -0.0373 1.4822 C 0 0 0 0 0 0 6.4778 -0.2910 0.1545 C 0 0 0 0 0 0 0.3466 -1.4782 -0.2014 C 0 0 0 0 0 0 0.9059 -2.6811 -0.6650 C 0 0 0 0 0 0 1.4086 -3.6008 0.2706 C 0 0 0 0 0 0 1.4064 -3.3688 1.5968 N 0 0 0 0 0 0 0.8289 -2.2386 2.0448 C 0 0 0 0 0 0 0.3006 -1.2606 1.1860 C 0 0 0 0 0 0 5.1631 0.4028 0.1302 N 0 3 0 0 0 0 -4.3507 -2.8749 0.9036 H 0 0 0 0 0 0 -2.2077 -2.3527 -0.2323 H 0 0 0 0 0 0 -3.5113 1.7065 -0.8405 H 0 0 0 0 0 0 -6.0805 -1.1086 1.1706 H 0 0 0 0 0 0 0.2289 1.7402 -3.4295 H 0 0 0 0 0 0 2.2859 -1.0304 -2.4265 H 0 0 0 0 0 0 2.3941 0.5617 -3.1328 H 0 0 0 0 0 0 2.7961 1.5955 -0.9300 H 0 0 0 0 0 0 2.5307 0.0813 -0.1085 H 0 0 0 0 0 0 4.4949 -0.9056 -1.3796 H 0 0 0 0 0 0 4.8862 0.6945 -1.9634 H 0 0 0 0 0 0 5.8566 2.3491 -0.3575 H 0 0 0 0 0 0 4.3562 2.3351 0.5464 H 0 0 0 0 0 0 6.2871 3.0950 1.9526 H 0 0 0 0 0 0 5.5412 1.6570 2.6235 H 0 0 0 0 0 0 8.2073 -0.4914 1.4566 H 0 0 0 0 0 0 6.6838 -0.4819 2.3252 H 0 0 0 0 0 0 6.3403 -1.3651 0.0165 H 0 0 0 0 0 0 7.0944 0.0572 -0.6768 H 0 0 0 0 0 0 0.9317 -2.9081 -1.7210 H 0 0 0 0 0 0 1.8461 -4.5329 -0.0556 H 0 0 0 0 0 0 0.8142 -2.0957 3.1152 H 0 0 0 0 0 0 -0.1369 -0.3579 1.5877 H 0 0 0 0 0 0 4.6101 -0.0107 0.8704 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 30 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 30 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M CHG 1 30 1 M END > ZINC03815764 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 0.234992 > 7.54406e-05 > 1 $$$$ ZINC03815765 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.9214 -3.8375 -2.7629 C 0 0 0 0 0 0 -0.8310 -2.7924 -1.6567 C 0 0 0 0 0 0 -1.8213 -2.0884 -1.4345 O 0 0 0 0 0 0 0.3280 -2.7741 -0.9773 N 0 0 0 0 0 0 0.8394 -1.9657 0.0005 C 0 0 0 0 0 0 1.9299 -2.4726 0.5506 N 0 0 0 0 0 0 2.5636 -1.7311 1.4730 C 0 0 0 0 0 0 2.1106 -0.4551 1.8106 C 0 0 0 0 0 0 0.9555 -0.0061 1.1665 C 0 0 0 0 0 0 0.3074 -0.7756 0.2695 N 0 0 0 0 0 0 0.4488 1.3440 1.4108 C 0 0 0 0 0 0 1.1155 2.5545 1.3489 C 0 0 0 0 0 0 0.2338 3.5702 1.7265 N 0 0 0 0 0 0 -0.9058 2.9481 1.9821 C 0 0 0 0 0 0 -0.8609 1.6214 1.8099 N 0 0 0 0 0 0 -1.9604 0.7000 2.0154 C 0 0 0 0 0 0 -2.7523 0.5115 0.7144 C 0 0 0 0 0 0 -3.8194 -0.5893 0.8075 C 0 0 0 0 0 0 -4.7512 -0.1643 -1.4752 C 0 0 0 0 0 0 -4.9607 -0.8229 -2.8498 C 0 0 0 0 0 0 -5.7838 -1.9717 -2.6914 O 0 0 0 0 0 0 -5.1940 -2.9606 -1.8577 C 0 0 0 0 0 0 -4.9887 -2.3708 -0.4514 C 0 0 0 0 0 0 2.4975 2.8662 0.9657 C 0 0 0 0 0 0 3.1529 2.1372 -0.0502 C 0 0 0 0 0 0 4.4831 2.4416 -0.4029 C 0 0 0 0 0 0 5.1651 3.4812 0.2563 C 0 0 0 0 0 0 4.5176 4.2186 1.2647 C 0 0 0 0 0 0 3.1875 3.9116 1.6154 C 0 0 0 0 0 0 6.4413 3.7708 -0.0812 F 0 0 0 0 0 0 -4.1604 -1.1421 -0.5255 N 0 3 0 0 0 0 -0.0544 -3.7785 -3.4223 H 0 0 0 0 0 0 -0.9667 -4.8413 -2.3394 H 0 0 0 0 0 0 -1.8128 -3.6837 -3.3714 H 0 0 0 0 0 0 0.9820 -3.4981 -1.2248 H 0 0 0 0 0 0 3.4491 -2.1520 1.9258 H 0 0 0 0 0 0 2.6267 0.1538 2.5390 H 0 0 0 0 0 0 -1.7943 3.4741 2.3016 H 0 0 0 0 0 0 -1.5541 -0.2476 2.3708 H 0 0 0 0 0 0 -2.6010 1.0861 2.8097 H 0 0 0 0 0 0 -3.2100 1.4593 0.4282 H 0 0 0 0 0 0 -2.0493 0.2690 -0.0827 H 0 0 0 0 0 0 -3.4256 -1.4062 1.4151 H 0 0 0 0 0 0 -4.7113 -0.2209 1.3174 H 0 0 0 0 0 0 -5.7018 0.2061 -1.0871 H 0 0 0 0 0 0 -4.0984 0.7002 -1.5996 H 0 0 0 0 0 0 -5.4499 -0.1265 -3.5318 H 0 0 0 0 0 0 -4.0072 -1.0980 -3.3050 H 0 0 0 0 0 0 -5.8560 -3.8261 -1.8111 H 0 0 0 0 0 0 -4.2507 -3.3047 -2.2854 H 0 0 0 0 0 0 -4.5026 -3.1128 0.1842 H 0 0 0 0 0 0 -5.9547 -2.1429 0.0030 H 0 0 0 0 0 0 2.6315 1.3480 -0.5689 H 0 0 0 0 0 0 4.9834 1.8842 -1.1809 H 0 0 0 0 0 0 5.0414 5.0196 1.7655 H 0 0 0 0 0 0 2.6859 4.4784 2.3861 H 0 0 0 0 0 0 -3.2594 -1.4355 -0.9221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 31 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 31 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 31 1 M END > ZINC03815765 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > -90.5674 > 0.000118771 > 1 $$$$ ZINC03815768 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.9474 1.5324 -0.7450 C 0 0 0 0 0 0 6.1728 0.9786 -1.1671 C 0 0 0 0 0 0 6.4774 -0.3615 -0.8663 C 0 0 0 0 0 0 5.5601 -1.1446 -0.1418 C 0 0 0 0 0 0 4.3358 -0.5874 0.2791 C 0 0 0 0 0 0 4.0163 0.7550 -0.0221 C 0 0 0 0 0 0 2.7374 1.3485 0.3999 C 0 0 0 0 0 0 1.5073 0.7723 0.6573 C 0 0 0 0 0 0 0.6362 1.7957 1.0345 N 0 0 0 0 0 0 1.3705 2.9139 0.9971 C 0 0 0 0 0 0 2.6241 2.7252 0.6152 N 0 0 0 0 0 0 -0.7691 1.6936 1.3899 C 0 0 0 0 0 0 -1.6508 1.4273 0.1562 C 0 0 0 0 0 0 -3.0983 1.0639 0.5193 C 0 0 0 0 0 0 -3.9345 0.7170 -0.7273 C 0 0 0 0 0 0 -5.4868 -0.9748 0.2298 C 0 0 0 0 0 0 -6.9638 -1.2966 0.5259 C 0 0 0 0 0 0 -7.7092 -1.1915 -0.6785 O 0 0 0 0 0 0 -7.6875 0.1163 -1.2313 C 0 0 0 0 0 0 -6.2339 0.4791 -1.5880 C 0 0 0 0 0 0 1.0653 -0.6109 0.5488 C 0 0 0 0 0 0 0.6806 -1.3479 1.6816 C 0 0 0 0 0 0 0.2445 -2.6725 1.5128 C 0 0 0 0 0 0 0.1591 -3.2681 0.3084 N 0 0 0 0 0 0 0.5611 -2.5737 -0.7728 C 0 0 0 0 0 0 1.0140 -1.2458 -0.7034 C 0 0 0 0 0 0 7.6502 -0.8968 -1.2721 F 0 0 0 0 0 0 -5.3432 0.3657 -0.4026 N 0 3 0 0 0 0 4.7149 2.5618 -0.9742 H 0 0 0 0 0 0 6.8801 1.5796 -1.7193 H 0 0 0 0 0 0 5.8009 -2.1711 0.0923 H 0 0 0 0 0 0 3.6476 -1.1947 0.8450 H 0 0 0 0 0 0 0.9781 3.8909 1.2406 H 0 0 0 0 0 0 -0.8755 0.8979 2.1268 H 0 0 0 0 0 0 -1.0743 2.6156 1.8869 H 0 0 0 0 0 0 -1.6290 2.3016 -0.4963 H 0 0 0 0 0 0 -1.2218 0.6103 -0.4250 H 0 0 0 0 0 0 -3.0708 0.2179 1.2063 H 0 0 0 0 0 0 -3.5528 1.8942 1.0618 H 0 0 0 0 0 0 -3.9231 1.5835 -1.3918 H 0 0 0 0 0 0 -3.4685 -0.0980 -1.2856 H 0 0 0 0 0 0 -5.0760 -1.7406 -0.4315 H 0 0 0 0 0 0 -4.9208 -1.0296 1.1599 H 0 0 0 0 0 0 -7.0586 -2.3116 0.9141 H 0 0 0 0 0 0 -7.3718 -0.6268 1.2850 H 0 0 0 0 0 0 -8.3119 0.1339 -2.1256 H 0 0 0 0 0 0 -8.1164 0.8338 -0.5295 H 0 0 0 0 0 0 -6.2015 1.4939 -1.9888 H 0 0 0 0 0 0 -5.8784 -0.1834 -2.3803 H 0 0 0 0 0 0 0.7317 -0.9098 2.6677 H 0 0 0 0 0 0 -0.0596 -3.2628 2.3646 H 0 0 0 0 0 0 0.5030 -3.0847 -1.7226 H 0 0 0 0 0 0 1.3152 -0.7215 -1.5987 H 0 0 0 0 0 0 -5.6663 1.0529 0.2656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 28 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 28 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 28 54 1 0 0 0 M CHG 1 28 1 M END > ZINC03815768 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 8.08759 > 9.24017e-05 > 1 $$$$ ZINC03815713 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -8.2121 0.4521 0.6000 C 0 0 0 0 0 0 -7.5078 0.3626 1.8149 C 0 0 0 0 0 0 -6.1330 0.0574 1.8103 C 0 0 0 0 0 0 -5.4452 -0.1616 0.5998 C 0 0 0 0 0 0 -6.1625 -0.0695 -0.6198 C 0 0 0 0 0 0 -7.5380 0.2358 -0.6164 C 0 0 0 0 0 0 -4.1021 -0.4546 0.6921 O 0 0 0 0 0 0 -3.3772 -0.6793 -0.5076 C 0 0 0 0 0 0 -1.9194 -0.9734 -0.1411 C 0 0 0 0 0 0 -1.0460 -1.2535 -1.3740 C 0 0 0 0 0 0 0.3371 -1.5085 -1.0086 N 0 0 0 0 0 0 0.9293 -2.7055 -0.9248 C 0 0 0 0 0 0 2.1988 -2.6598 -0.5461 N 0 0 0 0 0 0 2.4726 -1.3000 -0.3685 C 0 0 0 0 0 0 1.3227 -0.5879 -0.6553 C 0 0 0 0 0 0 1.0570 0.8421 -0.5987 C 0 0 0 0 0 0 0.8452 1.5907 -1.7686 C 0 0 0 0 0 0 0.6138 2.9719 -1.6556 C 0 0 0 0 0 0 0.5924 3.6195 -0.4755 N 0 0 0 0 0 0 0.7972 2.9004 0.6445 C 0 0 0 0 0 0 1.0415 1.5170 0.6328 C 0 0 0 0 0 0 3.8050 -0.8475 0.0566 C 0 0 0 0 0 0 4.2864 0.4371 -0.2796 C 0 0 0 0 0 0 5.5631 0.8581 0.1439 C 0 0 0 0 0 0 6.3713 -0.0052 0.9063 C 0 0 0 0 0 0 5.9046 -1.2888 1.2436 C 0 0 0 0 0 0 4.6272 -1.7058 0.8187 C 0 0 0 0 0 0 7.5960 0.3983 1.3130 F 0 0 0 0 0 0 -9.2670 0.6865 0.6015 H 0 0 0 0 0 0 -8.0200 0.5281 2.7515 H 0 0 0 0 0 0 -5.5962 -0.0098 2.7453 H 0 0 0 0 0 0 -5.6815 -0.2280 -1.5724 H 0 0 0 0 0 0 -8.0769 0.3045 -1.5501 H 0 0 0 0 0 0 -3.4255 0.2019 -1.1496 H 0 0 0 0 0 0 -3.8011 -1.5253 -1.0511 H 0 0 0 0 0 0 -1.8820 -1.8275 0.5360 H 0 0 0 0 0 0 -1.5161 -0.1255 0.4137 H 0 0 0 0 0 0 -1.0774 -0.4134 -2.0672 H 0 0 0 0 0 0 -1.4274 -2.1187 -1.9176 H 0 0 0 0 0 0 0.4176 -3.6336 -1.1357 H 0 0 0 0 0 0 0.8638 1.1155 -2.7380 H 0 0 0 0 0 0 0.4481 3.5735 -2.5371 H 0 0 0 0 0 0 0.7725 3.4448 1.5769 H 0 0 0 0 0 0 1.2012 0.9801 1.5562 H 0 0 0 0 0 0 3.6810 1.1036 -0.8731 H 0 0 0 0 0 0 5.9253 1.8414 -0.1168 H 0 0 0 0 0 0 6.5264 -1.9517 1.8265 H 0 0 0 0 0 0 4.2675 -2.6910 1.0765 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03815713 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -29.1189 > 7.75777e-05 > 1 $$$$ ZINC03815778 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.3293 2.3685 0.5175 C 0 0 0 0 0 0 6.2098 1.2762 0.6566 C 0 0 0 0 0 0 5.8614 0.0178 0.1262 C 0 0 0 0 0 0 4.6310 -0.1368 -0.5415 C 0 0 0 0 0 0 3.7508 0.9520 -0.6902 C 0 0 0 0 0 0 4.1017 2.2072 -0.1561 C 0 0 0 0 0 0 4.1635 -1.7711 -1.2022 S 0 0 2 0 0 0 3.1808 -1.5014 -2.3439 O 0 0 0 0 0 0 3.1721 -2.2895 0.2826 C 0 0 0 0 0 0 1.6801 -2.0797 -0.0158 C 0 0 0 0 0 0 0.7899 -2.3203 1.2138 C 0 0 0 0 0 0 -0.6184 -2.1071 0.9228 N 0 0 0 0 0 0 -1.5649 -3.0512 0.8606 C 0 0 0 0 0 0 -2.7744 -2.5944 0.5696 N 0 0 0 0 0 0 -2.6116 -1.2128 0.4307 C 0 0 0 0 0 0 -1.2809 -0.9090 0.6516 C 0 0 0 0 0 0 -0.5852 0.3696 0.5929 C 0 0 0 0 0 0 0.0024 0.9396 1.7350 C 0 0 0 0 0 0 0.6456 2.1832 1.6163 C 0 0 0 0 0 0 0.7194 2.8665 0.4583 N 0 0 0 0 0 0 0.1558 2.3185 -0.6351 C 0 0 0 0 0 0 -0.5102 1.0823 -0.6152 C 0 0 0 0 0 0 -3.7534 -0.3486 0.1015 C 0 0 0 0 0 0 -3.7965 0.9999 0.5187 C 0 0 0 0 0 0 -4.8955 1.8179 0.1875 C 0 0 0 0 0 0 -5.9633 1.2912 -0.5623 C 0 0 0 0 0 0 -5.9336 -0.0521 -0.9793 C 0 0 0 0 0 0 -4.8326 -0.8666 -0.6467 C 0 0 0 0 0 0 -7.0179 2.0754 -0.8801 F 0 0 0 0 0 0 5.5955 3.3336 0.9243 H 0 0 0 0 0 0 7.1520 1.4053 1.1694 H 0 0 0 0 0 0 6.5335 -0.8211 0.2311 H 0 0 0 0 0 0 2.8124 0.8224 -1.2108 H 0 0 0 0 0 0 3.4261 3.0446 -0.2629 H 0 0 0 0 0 0 3.3816 -3.3357 0.5044 H 0 0 0 0 0 0 3.4782 -1.7039 1.1499 H 0 0 0 0 0 0 1.5324 -1.0628 -0.3774 H 0 0 0 0 0 0 1.3741 -2.7350 -0.8326 H 0 0 0 0 0 0 0.9200 -3.3404 1.5773 H 0 0 0 0 0 0 1.0767 -1.6601 2.0320 H 0 0 0 0 0 0 -1.3647 -4.1002 1.0256 H 0 0 0 0 0 0 -0.0432 0.4359 2.6888 H 0 0 0 0 0 0 1.1067 2.6456 2.4765 H 0 0 0 0 0 0 0.2361 2.8834 -1.5520 H 0 0 0 0 0 0 -0.9419 0.6785 -1.5193 H 0 0 0 0 0 0 -2.9881 1.4104 1.1029 H 0 0 0 0 0 0 -4.9225 2.8483 0.5092 H 0 0 0 0 0 0 -6.7546 -0.4562 -1.5526 H 0 0 0 0 0 0 -4.8073 -1.8983 -0.9653 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03815778 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_8_4_9 > -33.5467 > 0.000110309 > 1 $$$$ ZINC03810102 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.6129 1.0929 2.2119 C 0 0 0 0 0 0 -6.7909 2.0157 1.5379 C 0 0 0 0 0 0 -5.9872 1.5907 0.4627 C 0 0 0 0 0 0 -6.0047 0.2376 0.0591 C 0 0 0 0 0 0 -6.8333 -0.6849 0.7347 C 0 0 0 0 0 0 -7.6355 -0.2557 1.8094 C 0 0 0 0 0 0 -5.1211 -0.2256 -1.0766 C 0 0 0 0 0 0 -2.8339 -1.0807 -1.5353 C 0 0 0 0 0 0 -1.4864 -1.4279 -0.8860 C 0 0 0 0 0 0 -0.3936 -1.7701 -1.9174 C 0 0 0 0 0 0 0.9232 -1.8467 -1.3062 N 0 0 0 0 0 0 1.6562 -2.9527 -1.1284 C 0 0 0 0 0 0 2.8128 -2.7411 -0.5218 N 0 0 0 0 0 0 2.8670 -1.3620 -0.3027 C 0 0 0 0 0 0 1.6968 -0.8066 -0.7855 C 0 0 0 0 0 0 1.2228 0.5703 -0.7675 C 0 0 0 0 0 0 0.9901 1.2831 -1.9560 C 0 0 0 0 0 0 0.4996 2.5971 -1.8743 C 0 0 0 0 0 0 0.2087 3.1961 -0.7044 N 0 0 0 0 0 0 0.4754 2.5325 0.4359 C 0 0 0 0 0 0 0.9668 1.2166 0.4536 C 0 0 0 0 0 0 4.0425 -0.7481 0.3372 C 0 0 0 0 0 0 4.3987 0.5941 0.0791 C 0 0 0 0 0 0 5.5200 1.1715 0.7083 C 0 0 0 0 0 0 6.2966 0.4091 1.5999 C 0 0 0 0 0 0 5.9551 -0.9306 1.8600 C 0 0 0 0 0 0 4.8331 -1.5048 1.2294 C 0 0 0 0 0 0 7.3698 0.9640 2.2055 F 0 0 0 0 0 0 -3.8120 -0.6212 -0.5258 N 0 3 0 0 0 0 -8.2339 1.4223 3.0341 H 0 0 0 0 0 0 -6.7855 3.0527 1.8461 H 0 0 0 0 0 0 -5.3711 2.3199 -0.0456 H 0 0 0 0 0 0 -6.8747 -1.7238 0.4376 H 0 0 0 0 0 0 -8.2769 -0.9574 2.3256 H 0 0 0 0 0 0 -5.0042 0.5793 -1.8051 H 0 0 0 0 0 0 -5.5897 -1.0647 -1.5946 H 0 0 0 0 0 0 -2.6902 -0.2902 -2.2750 H 0 0 0 0 0 0 -3.2279 -1.9488 -2.0673 H 0 0 0 0 0 0 -1.5964 -2.2646 -0.1938 H 0 0 0 0 0 0 -1.1601 -0.5811 -0.2823 H 0 0 0 0 0 0 -0.3527 -1.0238 -2.7108 H 0 0 0 0 0 0 -0.6109 -2.7222 -2.4046 H 0 0 0 0 0 0 1.3332 -3.9379 -1.4338 H 0 0 0 0 0 0 1.2063 0.8403 -2.9176 H 0 0 0 0 0 0 0.3102 3.1699 -2.7702 H 0 0 0 0 0 0 0.2627 3.0525 1.3583 H 0 0 0 0 0 0 1.1501 0.7137 1.3924 H 0 0 0 0 0 0 3.8206 1.1855 -0.6128 H 0 0 0 0 0 0 5.7907 2.1975 0.5066 H 0 0 0 0 0 0 6.5558 -1.5156 2.5409 H 0 0 0 0 0 0 4.5735 -2.5342 1.4275 H 0 0 0 0 0 0 -3.9725 -1.3498 0.1559 H 0 0 0 0 0 0 -3.4380 0.1808 -0.0365 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 29 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 1 29 1 M END > ZINC03810102 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > -17.0577 > 9.19559e-05 > 1 $$$$ ZINC03810103 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.8821 -0.9558 -0.4409 C 0 0 0 0 0 0 -2.4913 0.5560 1.4843 C 0 0 0 0 0 0 -1.3963 1.4898 0.9307 C 0 0 0 0 0 0 -0.3235 1.8314 1.9887 C 0 0 0 0 0 0 1.0137 1.9072 1.4209 N 0 0 0 0 0 0 1.7949 2.9928 1.3630 C 0 0 0 0 0 0 2.9666 2.7821 0.7853 N 0 0 0 0 0 0 2.9767 1.4247 0.4540 C 0 0 0 0 0 0 1.7675 0.8806 0.8445 C 0 0 0 0 0 0 1.2377 -0.4677 0.6867 C 0 0 0 0 0 0 0.8681 -1.2511 1.7937 C 0 0 0 0 0 0 0.3092 -2.5204 1.5720 C 0 0 0 0 0 0 0.0663 -3.0045 0.3393 N 0 0 0 0 0 0 0.4876 -2.2891 -0.7208 C 0 0 0 0 0 0 1.0516 -1.0092 -0.5966 C 0 0 0 0 0 0 4.1535 0.8192 -0.1904 C 0 0 0 0 0 0 4.4568 -0.5493 -0.0183 C 0 0 0 0 0 0 5.5800 -1.1191 -0.6511 C 0 0 0 0 0 0 6.4110 -0.3224 -1.4601 C 0 0 0 0 0 0 6.1222 1.0434 -1.6336 C 0 0 0 0 0 0 4.9982 1.6099 -0.9995 C 0 0 0 0 0 0 7.4857 -0.8701 -2.0697 F 0 0 0 0 0 0 -4.7640 -0.2939 1.0208 C 0 0 0 0 0 0 -5.8349 -0.3732 -0.0505 C 0 0 0 0 0 0 -6.4213 0.8098 -0.5523 C 0 0 0 0 0 0 -7.4036 0.7385 -1.5587 C 0 0 0 0 0 0 -7.8060 -0.5120 -2.0644 C 0 0 0 0 0 0 -7.2308 -1.6936 -1.5605 C 0 0 0 0 0 0 -6.2487 -1.6264 -0.5538 C 0 0 0 0 0 0 -3.4515 0.0979 0.4428 N 0 3 2 0 0 0 -2.6658 -1.8686 0.1172 H 0 0 0 0 0 0 -3.5653 -1.2143 -1.2506 H 0 0 0 0 0 0 -1.9580 -0.6314 -0.9169 H 0 0 0 0 0 0 -2.0434 -0.3167 1.9645 H 0 0 0 0 0 0 -3.0173 1.0977 2.2727 H 0 0 0 0 0 0 -1.8336 2.4164 0.5556 H 0 0 0 0 0 0 -0.9181 1.0336 0.0661 H 0 0 0 0 0 0 -0.2947 1.0879 2.7851 H 0 0 0 0 0 0 -0.5582 2.7791 2.4764 H 0 0 0 0 0 0 1.4988 3.9618 1.7394 H 0 0 0 0 0 0 1.0334 -0.8956 2.8008 H 0 0 0 0 0 0 0.0095 -3.1419 2.4029 H 0 0 0 0 0 0 0.3217 -2.7249 -1.6950 H 0 0 0 0 0 0 1.3426 -0.4516 -1.4759 H 0 0 0 0 0 0 3.8358 -1.1669 0.6108 H 0 0 0 0 0 0 5.8110 -2.1654 -0.5153 H 0 0 0 0 0 0 6.7647 1.6543 -2.2506 H 0 0 0 0 0 0 4.7787 2.6593 -1.1303 H 0 0 0 0 0 0 -4.6814 -1.2448 1.5513 H 0 0 0 0 0 0 -5.0969 0.4410 1.7562 H 0 0 0 0 0 0 -6.1388 1.7810 -0.1707 H 0 0 0 0 0 0 -7.8589 1.6418 -1.9419 H 0 0 0 0 0 0 -8.5645 -0.5657 -2.8336 H 0 0 0 0 0 0 -7.5514 -2.6523 -1.9455 H 0 0 0 0 0 0 -5.8254 -2.5471 -0.1760 H 0 0 0 0 0 0 -3.6560 0.8935 -0.1467 H 0 0 0 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M CHG 1 30 1 M END > ZINC03810103 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 30_R_23_2_1_56 > -6.51378 > 6.4989e-05 > 1 $$$$ ZINC04617903 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -2.0871 1.2486 -0.1426 C 0 0 0 0 0 0 -3.4908 1.3691 -0.1448 C 0 0 0 0 0 0 -4.3035 0.2222 -0.0085 C 0 0 0 0 0 0 -3.6937 -1.0450 0.1293 C 0 0 0 0 0 0 -2.2887 -1.1621 0.1305 C 0 0 0 0 0 0 -1.4733 -0.0156 -0.0048 C 0 0 0 0 0 0 -0.0133 -0.1243 -0.0079 C 0 0 0 0 0 0 0.6813 -1.2672 -0.0070 N 0 0 0 0 0 0 2.0315 -0.9757 0.0012 C 0 0 0 0 0 0 2.1229 0.3998 -0.0158 C 0 0 0 0 0 0 0.8203 0.9151 -0.0118 N 0 0 0 0 0 0 3.2873 1.2931 -0.0487 C 0 0 0 0 0 0 3.2166 2.5641 0.5604 C 0 0 0 0 0 0 4.3276 3.4311 0.5417 C 0 0 0 0 0 0 5.5190 3.0307 -0.0910 C 0 0 0 0 0 0 5.5984 1.7675 -0.7063 C 0 0 0 0 0 0 4.4850 0.9036 -0.6861 C 0 0 0 0 0 0 6.5869 3.8597 -0.1093 F 0 0 0 0 0 0 3.0219 -2.0396 0.0465 C 0 0 0 0 0 0 4.1063 -1.9801 0.9375 C 0 0 0 0 0 0 5.0317 -3.0372 0.9514 C 0 0 0 0 0 0 4.9350 -4.1089 0.1425 N 0 0 0 0 0 0 3.8935 -4.1662 -0.7084 C 0 0 0 0 0 0 2.9118 -3.1637 -0.7898 C 0 0 0 0 0 0 -5.7923 0.3488 -0.0100 C 0 0 0 0 0 0 -6.6713 -0.6799 0.1214 N 0 0 0 0 0 0 -7.9457 -0.2144 0.0775 C 0 0 0 0 0 0 -8.9844 -0.8599 0.1646 O 0 0 0 0 0 0 -7.8339 1.1142 -0.0829 O 0 0 0 0 0 0 -6.4527 1.4482 -0.1355 N 0 0 0 0 0 0 -1.4740 2.1328 -0.2481 H 0 0 0 0 0 0 -3.9354 2.3488 -0.2517 H 0 0 0 0 0 0 -4.2933 -1.9367 0.2361 H 0 0 0 0 0 0 -1.8451 -2.1396 0.2411 H 0 0 0 0 0 0 0.2908 -2.1948 0.0100 H 0 0 0 0 0 0 2.2993 2.8674 1.0430 H 0 0 0 0 0 0 4.2671 4.4020 1.0103 H 0 0 0 0 0 0 6.5126 1.4652 -1.1952 H 0 0 0 0 0 0 4.5469 -0.0598 -1.1683 H 0 0 0 0 0 0 4.2210 -1.1467 1.6142 H 0 0 0 0 0 0 5.8722 -3.0207 1.6293 H 0 0 0 0 0 0 3.8414 -5.0366 -1.3457 H 0 0 0 0 0 0 2.1036 -3.2530 -1.4997 H 0 0 0 0 0 0 -6.4705 -1.6570 0.2381 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC04617903 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -54.9359 > 7.97548e-05 > 1 $$$$ ZINC03815762 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -7.5492 0.7205 -2.2717 C 0 0 0 0 0 0 -6.9858 -0.5693 -2.2892 C 0 0 0 0 0 0 -6.2114 -1.0155 -1.2013 C 0 0 0 0 0 0 -5.9942 -0.1684 -0.0921 C 0 0 0 0 0 0 -6.5691 1.1216 -0.0742 C 0 0 0 0 0 0 -7.3435 1.5640 -1.1638 C 0 0 0 0 0 0 -5.1431 -0.6353 1.0727 C 0 0 0 0 0 0 -3.0715 -0.1289 2.3184 C 0 0 0 0 0 0 -1.7195 0.6067 2.2762 C 0 0 0 0 0 0 -0.8368 0.0605 1.1377 C 0 0 0 0 0 0 -1.5998 0.1676 -0.1930 C 0 0 0 0 0 0 -2.9592 -0.5489 -0.1154 C 0 0 0 0 0 0 0.4701 0.7059 1.0460 N 0 0 0 0 0 0 0.7965 1.9693 1.3580 C 0 0 0 0 0 0 2.0547 2.2864 1.1053 N 0 0 0 0 0 0 2.6236 1.1286 0.5694 C 0 0 0 0 0 0 1.6417 0.1571 0.5211 C 0 0 0 0 0 0 1.6842 -1.2033 0.0074 C 0 0 0 0 0 0 1.6898 -2.3074 0.8762 C 0 0 0 0 0 0 1.7305 -3.6001 0.3260 C 0 0 0 0 0 0 1.7446 -3.8297 -0.9997 N 0 0 0 0 0 0 1.7633 -2.7715 -1.8316 C 0 0 0 0 0 0 1.7280 -1.4428 -1.3752 C 0 0 0 0 0 0 4.0395 1.1016 0.1601 C 0 0 0 0 0 0 4.7652 -0.1091 0.1017 C 0 0 0 0 0 0 6.1157 -0.1173 -0.3018 C 0 0 0 0 0 0 6.7540 1.0874 -0.6486 C 0 0 0 0 0 0 6.0437 2.3000 -0.5900 C 0 0 0 0 0 0 4.6933 2.3046 -0.1867 C 0 0 0 0 0 0 8.0485 1.0790 -1.0367 F 0 0 0 0 0 0 -3.7852 -0.0358 1.0149 N 0 3 0 0 0 0 -8.1490 1.0594 -3.1056 H 0 0 0 0 0 0 -7.1568 -1.2171 -3.1385 H 0 0 0 0 0 0 -5.7953 -2.0131 -1.2327 H 0 0 0 0 0 0 -6.4371 1.7829 0.7708 H 0 0 0 0 0 0 -7.7902 2.5491 -1.1518 H 0 0 0 0 0 0 -5.0829 -1.7254 1.0918 H 0 0 0 0 0 0 -5.6505 -0.3387 1.9928 H 0 0 0 0 0 0 -2.9160 -1.1782 2.5782 H 0 0 0 0 0 0 -3.6860 0.3012 3.1116 H 0 0 0 0 0 0 -1.2047 0.4897 3.2322 H 0 0 0 0 0 0 -1.8951 1.6761 2.1513 H 0 0 0 0 0 0 -0.6576 -0.9942 1.3492 H 0 0 0 0 0 0 -1.7394 1.2163 -0.4619 H 0 0 0 0 0 0 -1.0058 -0.2698 -0.9979 H 0 0 0 0 0 0 -2.8049 -1.6238 -0.0018 H 0 0 0 0 0 0 -3.4787 -0.4079 -1.0643 H 0 0 0 0 0 0 0.1034 2.6888 1.7677 H 0 0 0 0 0 0 1.6848 -2.1700 1.9475 H 0 0 0 0 0 0 1.7389 -4.4700 0.9662 H 0 0 0 0 0 0 1.7948 -2.9892 -2.8890 H 0 0 0 0 0 0 1.7430 -0.6231 -2.0790 H 0 0 0 0 0 0 4.2957 -1.0398 0.3758 H 0 0 0 0 0 0 6.6667 -1.0454 -0.3436 H 0 0 0 0 0 0 6.5366 3.2242 -0.8536 H 0 0 0 0 0 0 4.1510 3.2374 -0.1418 H 0 0 0 0 0 0 -3.9420 0.9459 0.8301 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 31 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 31 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 31 1 M END > ZINC03815762 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > 6.37763 > 9.58449e-05 > 1 $$$$ ZINC03794499 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 3.2209 -0.9225 1.3106 C 0 0 0 0 0 0 1.8312 -0.8865 1.0899 C 0 0 0 0 0 0 1.1914 0.3186 0.7296 C 0 0 0 0 0 0 1.9613 1.4958 0.6028 C 0 0 0 0 0 0 3.3535 1.4633 0.8183 C 0 0 0 0 0 0 3.9898 0.2517 1.1654 C 0 0 0 0 0 0 5.4921 0.2009 1.3680 C 0 0 0 0 0 0 7.5426 -0.8536 0.4729 C 0 0 0 0 0 0 8.1837 -1.4935 -0.7726 C 0 0 0 0 0 0 8.1443 -0.5561 -1.8393 O 0 0 0 0 0 0 6.8218 -0.1971 -2.2151 C 0 0 0 0 0 0 6.1361 0.4863 -1.0186 C 0 0 0 0 0 0 -0.2530 0.3341 0.5046 C 0 0 0 0 0 0 -1.0336 1.4189 0.5285 N 0 0 0 0 0 0 -2.3344 1.0403 0.2615 C 0 0 0 0 0 0 -2.3070 -0.3284 0.0963 C 0 0 0 0 0 0 -0.9784 -0.7514 0.2420 N 0 0 0 0 0 0 -3.3868 -1.2896 -0.1667 C 0 0 0 0 0 0 -4.6936 -1.0672 0.3184 C 0 0 0 0 0 0 -5.7219 -1.9946 0.0554 C 0 0 0 0 0 0 -5.4476 -3.1544 -0.6929 C 0 0 0 0 0 0 -4.1470 -3.3881 -1.1763 C 0 0 0 0 0 0 -3.1214 -2.4583 -0.9117 C 0 0 0 0 0 0 -6.4325 -4.0448 -0.9461 F 0 0 0 0 0 0 -3.3955 2.0319 0.1845 C 0 0 0 0 0 0 -4.3191 2.0204 -0.8738 C 0 0 0 0 0 0 -5.3195 3.0067 -0.9114 C 0 0 0 0 0 0 -5.4397 3.9652 0.0256 N 0 0 0 0 0 0 -4.5540 3.9760 1.0387 C 0 0 0 0 0 0 -3.5133 3.0385 1.1581 C 0 0 0 0 0 0 6.1605 -0.3924 0.1823 N 0 3 0 0 0 0 3.6768 -1.8600 1.5960 H 0 0 0 0 0 0 1.2409 -1.7866 1.2010 H 0 0 0 0 0 0 1.4880 2.4274 0.3283 H 0 0 0 0 0 0 3.9219 2.3768 0.7113 H 0 0 0 0 0 0 5.8878 1.1966 1.5786 H 0 0 0 0 0 0 5.6889 -0.4033 2.2558 H 0 0 0 0 0 0 8.1508 -0.0089 0.8032 H 0 0 0 0 0 0 7.5351 -1.5763 1.2910 H 0 0 0 0 0 0 9.2225 -1.7575 -0.5701 H 0 0 0 0 0 0 7.6708 -2.4144 -1.0561 H 0 0 0 0 0 0 6.8664 0.4848 -3.0653 H 0 0 0 0 0 0 6.2660 -1.0776 -2.5425 H 0 0 0 0 0 0 5.1093 0.7344 -1.2922 H 0 0 0 0 0 0 6.6402 1.4293 -0.7979 H 0 0 0 0 0 0 -0.7359 2.3647 0.7043 H 0 0 0 0 0 0 -4.9079 -0.1846 0.9013 H 0 0 0 0 0 0 -6.7206 -1.8205 0.4283 H 0 0 0 0 0 0 -3.9397 -4.2805 -1.7480 H 0 0 0 0 0 0 -2.1219 -2.6345 -1.2797 H 0 0 0 0 0 0 -4.2582 1.2792 -1.6562 H 0 0 0 0 0 0 -6.0408 3.0260 -1.7151 H 0 0 0 0 0 0 -4.6776 4.7548 1.7767 H 0 0 0 0 0 0 -2.8384 3.0855 1.9989 H 0 0 0 0 0 0 5.6126 -1.2116 -0.0459 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 31 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 31 1 M END > ZINC03794499 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > -11.1306 > 0.000107021 > 1 $$$$