ZINC01532339 3D Structure written by MMmdl. 56 55 0 0 1 0 999 V2000 -7.2390 0.8953 -1.2147 C 0 0 0 0 0 0 -7.0755 0.0518 0.0000 N 0 3 0 0 0 0 -7.2390 0.8940 1.2156 C 0 0 0 0 0 0 -8.1421 -0.9855 -0.0005 C 0 0 0 0 0 0 -5.7452 -0.6416 -0.0003 C 0 0 0 0 0 0 -4.4942 0.2736 0.0001 C 0 0 0 0 0 0 -3.1834 -0.5329 -0.0003 C 0 0 0 0 0 0 -1.9332 0.3625 0.0002 C 0 0 0 0 0 0 -0.6257 -0.4467 -0.0002 C 0 0 0 0 0 0 0.6257 0.4467 0.0002 C 0 0 0 0 0 0 1.9332 -0.3625 -0.0002 C 0 0 0 0 0 0 3.1834 0.5329 0.0003 C 0 0 0 0 0 0 4.4942 -0.2736 -0.0001 C 0 0 0 0 0 0 5.7452 0.6416 0.0003 C 0 0 0 0 0 0 7.0755 -0.0518 -0.0000 N 0 3 0 0 0 0 7.2390 -0.8940 -1.2156 C 0 0 0 0 0 0 8.1421 0.9855 0.0005 C 0 0 0 0 0 0 7.2390 -0.8953 1.2147 C 0 0 0 0 0 0 -6.5502 1.7404 -1.2245 H 0 0 0 0 0 0 -7.0715 0.3179 -2.1256 H 0 0 0 0 0 0 -8.2462 1.3120 -1.2724 H 0 0 0 0 0 0 -8.2463 1.3107 1.2737 H 0 0 0 0 0 0 -7.0716 0.3158 2.1259 H 0 0 0 0 0 0 -6.5502 1.7391 1.2262 H 0 0 0 0 0 0 -8.0751 -1.6270 -0.8811 H 0 0 0 0 0 0 -8.0751 -1.6279 0.8794 H 0 0 0 0 0 0 -9.1379 -0.5381 -0.0003 H 0 0 0 0 0 0 -5.6911 -1.3002 0.8690 H 0 0 0 0 0 0 -5.6911 -1.2993 -0.8704 H 0 0 0 0 0 0 -4.4913 0.9249 -0.8742 H 0 0 0 0 0 0 -4.4913 0.9240 0.8752 H 0 0 0 0 0 0 -3.1537 -1.1876 0.8726 H 0 0 0 0 0 0 -3.1537 -1.1867 -0.8738 H 0 0 0 0 0 0 -1.9511 1.0167 -0.8730 H 0 0 0 0 0 0 -1.9511 1.0158 0.8740 H 0 0 0 0 0 0 -0.6030 -1.1009 0.8728 H 0 0 0 0 0 0 -0.6030 -1.1000 -0.8739 H 0 0 0 0 0 0 0.6030 1.1009 -0.8728 H 0 0 0 0 0 0 0.6030 1.1000 0.8739 H 0 0 0 0 0 0 1.9511 -1.0167 0.8730 H 0 0 0 0 0 0 1.9511 -1.0158 -0.8740 H 0 0 0 0 0 0 3.1537 1.1876 -0.8726 H 0 0 0 0 0 0 3.1537 1.1867 0.8738 H 0 0 0 0 0 0 4.4913 -0.9249 0.8742 H 0 0 0 0 0 0 4.4913 -0.9240 -0.8752 H 0 0 0 0 0 0 5.6911 1.3002 -0.8690 H 0 0 0 0 0 0 5.6911 1.2993 0.8704 H 0 0 0 0 0 0 7.0716 -0.3158 -2.1259 H 0 0 0 0 0 0 8.2463 -1.3107 -1.2737 H 0 0 0 0 0 0 6.5502 -1.7391 -1.2262 H 0 0 0 0 0 0 8.0751 1.6270 0.8811 H 0 0 0 0 0 0 9.1379 0.5381 0.0003 H 0 0 0 0 0 0 8.0751 1.6279 -0.8794 H 0 0 0 0 0 0 6.5502 -1.7404 1.2245 H 0 0 0 0 0 0 8.2462 -1.3120 1.2724 H 0 0 0 0 0 0 7.0715 -0.3179 2.1256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 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 8 1 0 0 0 7 32 1 0 0 0 7 33 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 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 M CHG 2 2 1 15 1 M END > ZINC01532339 > 0 > CORINA 3.44 0027 09.01.2008 > 1 > 79.3268 > 8.05432e-05 > 1 $$$$ ZINC00001341 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.9129 0.4291 -0.0420 C 0 0 0 0 0 0 2.4077 0.7864 -0.0098 C 0 0 0 0 0 0 1.4343 -0.3605 0.0099 N 0 3 0 0 0 0 1.6903 -1.1944 1.2190 C 0 0 0 0 0 0 1.6387 -1.1923 -1.2104 C 0 0 0 0 0 0 -0.0366 0.1285 0.0416 C 0 0 0 0 0 0 -0.3792 1.5072 0.0500 C 0 0 0 0 0 0 -1.7323 1.9007 0.0791 C 0 0 0 0 0 0 -2.7550 0.9346 0.1000 C 0 0 0 0 0 0 -2.4236 -0.4323 0.0918 C 0 0 0 0 0 0 -1.0768 -0.8332 0.0628 C 0 0 0 0 0 0 -3.3919 -1.3885 0.1115 O 0 0 0 0 0 0 4.5068 1.3444 -0.0538 H 0 0 0 0 0 0 4.2393 -0.1294 0.8351 H 0 0 0 0 0 0 4.2018 -0.1279 -0.9331 H 0 0 0 0 0 0 2.2039 1.4129 -0.8802 H 0 0 0 0 0 0 2.2411 1.4114 0.8697 H 0 0 0 0 0 0 0.9856 -2.0209 1.3091 H 0 0 0 0 0 0 2.6803 -1.6497 1.2079 H 0 0 0 0 0 0 1.6058 -0.5976 2.1286 H 0 0 0 0 0 0 1.5157 -0.5939 -2.1146 H 0 0 0 0 0 0 2.6283 -1.6475 -1.2422 H 0 0 0 0 0 0 0.9308 -2.0187 -1.2719 H 0 0 0 0 0 0 0.3558 2.2977 0.0351 H 0 0 0 0 0 0 -1.9922 2.9508 0.0856 H 0 0 0 0 0 0 -3.7882 1.2542 0.1222 H 0 0 0 0 0 0 -0.8718 -1.8938 0.0575 H 0 0 0 0 0 0 -4.2823 -1.0639 0.1307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 21 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 M CHG 1 3 1 M END > ZINC00001341 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 33.9917 > 4.86517e-05 > 1 $$$$ ZINC01717164 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 6.4227 0.2532 0.3097 C 0 0 0 0 0 0 5.1848 -0.3169 -0.3928 C 0 0 0 0 0 0 3.8724 0.1847 0.2253 C 0 0 0 0 0 0 2.6374 -0.3898 -0.4827 C 0 0 0 0 0 0 1.4137 0.1058 0.1281 N 0 0 0 0 0 0 0.1587 -0.2573 -0.3155 C 0 0 0 0 0 0 -0.0808 -1.0201 -1.2501 O 0 0 0 0 0 0 -0.7560 0.3686 0.4519 O 0 0 0 0 0 0 -2.1022 0.1745 0.2491 C 0 0 0 0 0 0 -2.9164 1.2930 -0.0262 C 0 0 0 0 0 0 -4.3046 1.1374 -0.2083 C 0 0 0 0 0 0 -4.8899 -0.1393 -0.1067 C 0 0 0 0 0 0 -4.0864 -1.2594 0.1810 C 0 0 0 0 0 0 -2.6985 -1.1031 0.3641 C 0 0 0 0 0 0 6.4443 1.3419 0.2519 H 0 0 0 0 0 0 6.4443 -0.0275 1.3632 H 0 0 0 0 0 0 7.3377 -0.1206 -0.1510 H 0 0 0 0 0 0 5.2170 -1.4065 -0.3499 H 0 0 0 0 0 0 5.2169 -0.0505 -1.4503 H 0 0 0 0 0 0 3.8460 1.2746 0.1797 H 0 0 0 0 0 0 3.8460 -0.0842 1.2824 H 0 0 0 0 0 0 2.6453 -1.4805 -0.4353 H 0 0 0 0 0 0 2.6451 -0.1187 -1.5402 H 0 0 0 0 0 0 1.4460 0.7422 0.9086 H 0 0 0 0 0 0 -2.4729 2.2750 -0.1018 H 0 0 0 0 0 0 -4.9202 1.9982 -0.4259 H 0 0 0 0 0 0 -5.9546 -0.2597 -0.2483 H 0 0 0 0 0 0 -4.5330 -2.2399 0.2604 H 0 0 0 0 0 0 -2.0892 -1.9679 0.5840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 M END > ZINC01717164 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 1.06697 > 5.7322e-05 > 1 $$$$ ZINC03814209 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -7.1242 0.4279 0.3509 C 0 0 0 0 0 0 -5.8329 0.6781 -0.4370 C 0 0 0 0 0 0 -4.5952 0.0940 0.2580 C 0 0 0 0 0 0 -3.3063 0.3482 -0.5361 C 0 0 0 0 0 0 -2.1555 -0.2179 0.1506 N 0 0 0 0 0 0 -0.8724 -0.1287 -0.3481 C 0 0 0 0 0 0 -0.5431 0.4193 -1.3985 O 0 0 0 0 0 0 -0.0399 -0.7458 0.5135 O 0 0 0 0 0 0 1.3127 -0.7869 0.2697 C 0 0 0 0 0 0 1.9389 -2.0396 0.0991 C 0 0 0 0 0 0 3.3282 -2.1169 -0.1216 C 0 0 0 0 0 0 4.1011 -0.9401 -0.1616 C 0 0 0 0 0 0 3.4856 0.3126 0.0230 C 0 0 0 0 0 0 2.0970 0.3896 0.2436 C 0 0 0 0 0 0 4.4350 1.7521 -0.0143 Cl 0 0 0 0 0 0 -7.0773 0.8809 1.3417 H 0 0 0 0 0 0 -7.9841 0.8537 -0.1670 H 0 0 0 0 0 0 -7.3098 -0.6391 0.4781 H 0 0 0 0 0 0 -5.7008 1.7517 -0.5790 H 0 0 0 0 0 0 -5.9309 0.2467 -1.4342 H 0 0 0 0 0 0 -4.7333 -0.9793 0.3975 H 0 0 0 0 0 0 -4.5027 0.5289 1.2544 H 0 0 0 0 0 0 -3.1502 1.4200 -0.6738 H 0 0 0 0 0 0 -3.3811 -0.0915 -1.5326 H 0 0 0 0 0 0 -2.2638 -0.6997 1.0288 H 0 0 0 0 0 0 1.3497 -2.9448 0.1326 H 0 0 0 0 0 0 3.8012 -3.0784 -0.2594 H 0 0 0 0 0 0 5.1668 -0.9954 -0.3309 H 0 0 0 0 0 0 1.6340 1.3553 0.3841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 M END > ZINC03814209 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -1.02688 > 0.00011312 > 1 $$$$ ZINC03814208 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 7.4000 -0.0820 -0.0623 C 0 0 0 0 0 0 6.1060 0.6163 0.3723 C 0 0 0 0 0 0 4.8481 -0.1334 -0.0878 C 0 0 0 0 0 0 3.5565 0.5711 0.3506 C 0 0 0 0 0 0 2.3864 -0.1655 -0.1016 N 0 0 0 0 0 0 1.0972 0.2520 0.1566 C 0 0 0 0 0 0 0.7784 1.2641 0.7784 O 0 0 0 0 0 0 0.2469 -0.6401 -0.3898 O 0 0 0 0 0 0 -1.1133 -0.4612 -0.3017 C 0 0 0 0 0 0 -1.7548 0.6631 -0.8722 C 0 0 0 0 0 0 -3.1544 0.8005 -0.7893 C 0 0 0 0 0 0 -3.9227 -0.1888 -0.1470 C 0 0 0 0 0 0 -3.2916 -1.3171 0.4101 C 0 0 0 0 0 0 -1.8918 -1.4547 0.3285 C 0 0 0 0 0 0 -5.6360 -0.0220 -0.0477 Cl 0 0 0 0 0 0 7.4614 -0.1616 -1.1481 H 0 0 0 0 0 0 8.2745 0.4731 0.2785 H 0 0 0 0 0 0 7.4651 -1.0885 0.3523 H 0 0 0 0 0 0 6.0940 1.6316 -0.0268 H 0 0 0 0 0 0 6.0976 0.7138 1.4588 H 0 0 0 0 0 0 4.8660 -1.1476 0.3141 H 0 0 0 0 0 0 4.8624 -0.2280 -1.1747 H 0 0 0 0 0 0 3.5207 1.5846 -0.0538 H 0 0 0 0 0 0 3.5241 0.6628 1.4380 H 0 0 0 0 0 0 2.4852 -1.0198 -0.6267 H 0 0 0 0 0 0 -1.1727 1.4277 -1.3662 H 0 0 0 0 0 0 -3.6396 1.6651 -1.2177 H 0 0 0 0 0 0 -3.8833 -2.0768 0.8992 H 0 0 0 0 0 0 -1.4134 -2.3242 0.7549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 M END > ZINC03814208 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -3.51984 > 0.000129356 > 1 $$$$ ZINC03814207 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 7.1680 0.4453 -0.4983 C 0 0 0 0 0 0 5.9712 0.2595 0.4420 C 0 0 0 0 0 0 4.6330 0.2128 -0.3085 C 0 0 0 0 0 0 3.4394 0.0268 0.6387 C 0 0 0 0 0 0 2.1900 -0.0130 -0.1053 N 0 0 0 0 0 0 0.9634 -0.1754 0.5050 C 0 0 0 0 0 0 0.7727 -0.3061 1.7131 O 0 0 0 0 0 0 0.0132 -0.1669 -0.4514 O 0 0 0 0 0 0 -1.3161 -0.3255 -0.1338 C 0 0 0 0 0 0 -1.7944 -1.4786 0.5284 C 0 0 0 0 0 0 -3.1665 -1.6142 0.8094 C 0 0 0 0 0 0 -4.0720 -0.6076 0.4223 C 0 0 0 0 0 0 -3.6098 0.5479 -0.2555 C 0 0 0 0 0 0 -2.2326 0.6706 -0.5292 C 0 0 0 0 0 0 -4.4231 1.5775 -0.6766 O 0 0 0 0 0 0 -5.8118 1.4944 -0.3913 C 0 0 0 0 0 0 7.2385 -0.3731 -1.2155 H 0 0 0 0 0 0 7.0896 1.3772 -1.0591 H 0 0 0 0 0 0 8.1024 0.4746 0.0630 H 0 0 0 0 0 0 5.9553 1.0731 1.1687 H 0 0 0 0 0 0 6.1027 -0.6601 1.0140 H 0 0 0 0 0 0 4.6548 -0.6020 -1.0338 H 0 0 0 0 0 0 4.5072 1.1347 -0.8785 H 0 0 0 0 0 0 3.3987 0.8422 1.3635 H 0 0 0 0 0 0 3.5470 -0.8983 1.2083 H 0 0 0 0 0 0 2.1819 0.0834 -1.1083 H 0 0 0 0 0 0 -1.1075 -2.2564 0.8305 H 0 0 0 0 0 0 -3.5247 -2.4933 1.3248 H 0 0 0 0 0 0 -5.1164 -0.7473 0.6557 H 0 0 0 0 0 0 -1.8755 1.5475 -1.0484 H 0 0 0 0 0 0 -6.2664 0.6277 -0.8729 H 0 0 0 0 0 0 -5.9964 1.4504 0.6829 H 0 0 0 0 0 0 -6.3115 2.3838 -0.7750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M END > ZINC03814207 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2.76144 > 0.000123886 > 1 $$$$ ZINC03814205 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -7.3211 0.1099 -0.1507 C 0 0 0 0 0 0 -6.0383 0.0466 0.6868 C 0 0 0 0 0 0 -4.7697 0.0356 -0.1773 C 0 0 0 0 0 0 -3.4894 -0.0279 0.6674 C 0 0 0 0 0 0 -2.3089 -0.0368 -0.1826 N 0 0 0 0 0 0 -1.0263 -0.0867 0.3231 C 0 0 0 0 0 0 -0.7239 -0.1265 1.5147 O 0 0 0 0 0 0 -0.1645 -0.0837 -0.7140 O 0 0 0 0 0 0 1.1954 -0.1092 -0.5088 C 0 0 0 0 0 0 1.9526 -1.1348 -1.1081 C 0 0 0 0 0 0 3.3505 -1.1763 -0.9445 C 0 0 0 0 0 0 4.0187 -0.1937 -0.1880 C 0 0 0 0 0 0 3.2589 0.8454 0.4040 C 0 0 0 0 0 0 1.8608 0.8888 0.2389 C 0 0 0 0 0 0 5.3864 -0.3141 -0.0799 O 0 0 0 0 0 0 6.0827 0.6419 0.7061 C 0 0 0 0 0 0 -7.4019 -0.7500 -0.8163 H 0 0 0 0 0 0 -8.2035 0.1163 0.4899 H 0 0 0 0 0 0 -7.3501 1.0120 -0.7626 H 0 0 0 0 0 0 -6.0621 -0.8458 1.3139 H 0 0 0 0 0 0 -6.0107 0.8989 1.3672 H 0 0 0 0 0 0 -4.7516 0.9298 -0.8023 H 0 0 0 0 0 0 -4.8031 -0.8186 -0.8554 H 0 0 0 0 0 0 -3.4891 -0.9246 1.2901 H 0 0 0 0 0 0 -3.4378 0.8275 1.3438 H 0 0 0 0 0 0 -2.3942 -0.0086 -1.1862 H 0 0 0 0 0 0 1.4601 -1.8966 -1.6942 H 0 0 0 0 0 0 3.9198 -1.9710 -1.4037 H 0 0 0 0 0 0 3.7232 1.6229 0.9905 H 0 0 0 0 0 0 1.2967 1.6880 0.6974 H 0 0 0 0 0 0 7.1457 0.4010 0.7071 H 0 0 0 0 0 0 5.9734 1.6480 0.2991 H 0 0 0 0 0 0 5.7415 0.6312 1.7422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M END > ZINC03814205 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -1.19476 > 9.5326e-05 > 1 $$$$ ZINC00001792 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -4.4818 -1.4349 -0.8615 C 0 0 0 0 0 0 -3.6513 -0.5885 -0.0046 N 0 0 0 0 0 0 -4.3111 0.0432 1.1425 C 0 0 0 0 0 0 -2.3046 -0.3799 -0.3145 C 0 0 0 0 0 0 -1.7060 -0.8623 -1.2796 O 0 0 0 0 0 0 -1.7183 0.4291 0.6129 O 0 0 0 0 0 0 -0.3991 0.8101 0.5107 C 0 0 0 0 0 0 -0.0826 2.1745 0.6602 C 0 0 0 0 0 0 1.2490 2.6161 0.5472 C 0 0 0 0 0 0 2.2824 1.6985 0.2759 C 0 0 0 0 0 0 1.9829 0.3201 0.1312 C 0 0 0 0 0 0 0.6446 -0.1157 0.2746 C 0 0 0 0 0 0 3.0690 -0.7251 -0.1991 N 0 3 0 0 0 0 4.4268 -0.1274 -0.3348 C 0 0 0 0 0 0 3.1340 -1.7461 0.8811 C 0 0 0 0 0 0 2.7439 -1.3964 -1.4871 C 0 0 0 0 0 0 -3.9057 -2.2405 -1.3203 H 0 0 0 0 0 0 -5.2922 -1.9033 -0.3022 H 0 0 0 0 0 0 -4.9216 -0.8398 -1.6626 H 0 0 0 0 0 0 -4.2010 1.1281 1.1066 H 0 0 0 0 0 0 -5.3808 -0.1685 1.1670 H 0 0 0 0 0 0 -3.8825 -0.3154 2.0792 H 0 0 0 0 0 0 -0.8700 2.8907 0.8551 H 0 0 0 0 0 0 1.4721 3.6689 0.6591 H 0 0 0 0 0 0 3.2832 2.0935 0.1832 H 0 0 0 0 0 0 0.3927 -1.1614 0.1751 H 0 0 0 0 0 0 4.7453 0.3573 0.5897 H 0 0 0 0 0 0 5.1760 -0.8855 -0.5703 H 0 0 0 0 0 0 4.4604 0.6112 -1.1377 H 0 0 0 0 0 0 2.2030 -2.3062 0.9751 H 0 0 0 0 0 0 3.9255 -2.4748 0.6976 H 0 0 0 0 0 0 3.3330 -1.2781 1.8468 H 0 0 0 0 0 0 2.6527 -0.6663 -2.2934 H 0 0 0 0 0 0 3.5164 -2.1116 -1.7747 H 0 0 0 0 0 0 1.8031 -1.9464 -1.4410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 M CHG 1 13 1 M END > ZINC00001792 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 35.217 > 6.12849e-05 > 1 $$$$ ZINC02156329 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 7.3277 0.5791 -0.3128 C 0 0 0 0 0 0 6.0275 0.7509 0.4815 C 0 0 0 0 0 0 4.8106 0.1601 -0.2441 C 0 0 0 0 0 0 3.5127 0.3356 0.5566 C 0 0 0 0 0 0 2.3821 -0.2346 -0.1596 N 0 0 0 0 0 0 1.0961 -0.2104 0.3386 C 0 0 0 0 0 0 0.7465 0.2758 1.4128 O 0 0 0 0 0 0 0.2841 -0.8112 -0.5534 O 0 0 0 0 0 0 -1.0650 -0.9051 -0.3089 C 0 0 0 0 0 0 -1.6457 -2.1794 -0.1501 C 0 0 0 0 0 0 -3.0291 -2.3048 0.0756 C 0 0 0 0 0 0 -3.8402 -1.1545 0.1319 C 0 0 0 0 0 0 -3.2779 0.1318 -0.0428 C 0 0 0 0 0 0 -1.8869 0.2435 -0.2697 C 0 0 0 0 0 0 -4.1282 1.3377 0.0059 N 0 3 0 0 0 0 -5.3226 1.1937 0.2473 O 0 0 0 0 0 0 -3.6035 2.4262 -0.2059 O 0 5 0 0 0 0 8.1725 1.0079 0.2272 H 0 0 0 0 0 0 7.5480 -0.4743 -0.4886 H 0 0 0 0 0 0 7.2682 1.0759 -1.2817 H 0 0 0 0 0 0 5.8606 1.8119 0.6726 H 0 0 0 0 0 0 6.1375 0.2770 1.4580 H 0 0 0 0 0 0 4.9837 -0.9005 -0.4328 H 0 0 0 0 0 0 4.7062 0.6378 -1.2195 H 0 0 0 0 0 0 3.3219 1.3943 0.7432 H 0 0 0 0 0 0 3.5998 -0.1472 1.5319 H 0 0 0 0 0 0 2.5078 -0.6696 -1.0598 H 0 0 0 0 0 0 -1.0260 -3.0637 -0.1946 H 0 0 0 0 0 0 -3.4688 -3.2833 0.2059 H 0 0 0 0 0 0 -4.9016 -1.2611 0.3069 H 0 0 0 0 0 0 -1.4427 1.2196 -0.4038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02156329 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 1.36261 > 9.40722e-05 > 1 $$$$ ZINC03814213 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 7.6857 -0.0563 -0.0676 C 0 0 0 0 0 0 6.3928 0.5126 0.5289 C 0 0 0 0 0 0 5.1337 -0.0966 -0.1033 C 0 0 0 0 0 0 3.8432 0.4773 0.4985 C 0 0 0 0 0 0 2.6720 -0.1213 -0.1229 N 0 0 0 0 0 0 1.3835 0.2198 0.2327 C 0 0 0 0 0 0 1.0657 1.0441 1.0884 O 0 0 0 0 0 0 0.5311 -0.5055 -0.5186 O 0 0 0 0 0 0 -0.8279 -0.3501 -0.3839 C 0 0 0 0 0 0 -1.4681 0.8755 -0.6754 C 0 0 0 0 0 0 -2.8669 0.9943 -0.5537 C 0 0 0 0 0 0 -3.6528 -0.1104 -0.1506 C 0 0 0 0 0 0 -3.0067 -1.3385 0.1243 C 0 0 0 0 0 0 -1.6077 -1.4582 0.0037 C 0 0 0 0 0 0 -5.1200 0.0144 -0.0232 N 0 3 0 0 0 0 -5.6339 1.0976 -0.2837 O 0 0 0 0 0 0 -5.7558 -0.9727 0.3330 O 0 5 0 0 0 0 7.7496 -1.1346 0.0817 H 0 0 0 0 0 0 7.7466 0.1385 -1.1388 H 0 0 0 0 0 0 8.5611 0.3948 0.4007 H 0 0 0 0 0 0 6.3821 1.5954 0.3968 H 0 0 0 0 0 0 6.3851 0.3349 1.6053 H 0 0 0 0 0 0 5.1505 -1.1791 0.0318 H 0 0 0 0 0 0 5.1475 0.0840 -1.1792 H 0 0 0 0 0 0 3.8087 1.5598 0.3608 H 0 0 0 0 0 0 3.8115 0.2938 1.5743 H 0 0 0 0 0 0 2.7698 -0.8170 -0.8453 H 0 0 0 0 0 0 -0.8847 1.7318 -0.9831 H 0 0 0 0 0 0 -3.3379 1.9424 -0.7706 H 0 0 0 0 0 0 -3.5871 -2.1972 0.4301 H 0 0 0 0 0 0 -1.1305 -2.4043 0.2150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03814213 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7.45861 > 0.000137537 > 1 $$$$ ZINC01530756 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -3.7785 -1.2194 1.8013 C 0 0 0 0 0 0 -4.1942 -1.1061 0.3217 C 0 0 0 0 0 0 -4.6955 1.3381 0.1243 C 0 0 0 0 0 0 -6.1614 1.2256 -0.3274 C 0 0 0 0 0 0 -2.3963 0.5403 -0.2859 C 0 0 0 0 0 0 -1.4801 -0.4927 -0.9902 C 0 0 0 0 0 0 -0.0699 -0.1364 -0.8775 N 0 0 0 0 0 0 0.6114 -0.1760 0.2752 C 0 0 0 0 0 0 0.0683 -0.4704 1.3379 O 0 0 0 0 0 0 2.0840 0.0912 0.1815 C 0 0 0 0 0 0 2.9696 -0.5540 1.0721 C 0 0 0 0 0 0 4.3551 -0.3085 1.0078 C 0 0 0 0 0 0 4.8673 0.5954 0.0577 C 0 0 0 0 0 0 3.9908 1.2568 -0.8236 C 0 0 0 0 0 0 2.6049 1.0106 -0.7600 C 0 0 0 0 0 0 6.1835 0.8283 -0.0050 N 0 0 0 0 0 0 -3.8474 0.1969 -0.3270 N 0 3 0 0 0 0 -2.6967 -1.1756 1.9362 H 0 0 0 0 0 0 -4.2293 -0.4469 2.4242 H 0 0 0 0 0 0 -4.1001 -2.1786 2.2101 H 0 0 0 0 0 0 -5.2652 -1.2904 0.2399 H 0 0 0 0 0 0 -3.7415 -1.9252 -0.2374 H 0 0 0 0 0 0 -4.6398 1.4575 1.2074 H 0 0 0 0 0 0 -4.3028 2.2667 -0.2943 H 0 0 0 0 0 0 -6.2482 1.0872 -1.4059 H 0 0 0 0 0 0 -6.6931 0.4116 0.1658 H 0 0 0 0 0 0 -6.7032 2.1400 -0.0790 H 0 0 0 0 0 0 -2.1004 0.6985 0.7518 H 0 0 0 0 0 0 -2.2444 1.5022 -0.7787 H 0 0 0 0 0 0 -1.7314 -0.5738 -2.0484 H 0 0 0 0 0 0 -1.5944 -1.4899 -0.5622 H 0 0 0 0 0 0 0.4715 0.0319 -1.7142 H 0 0 0 0 0 0 2.5877 -1.2449 1.8107 H 0 0 0 0 0 0 5.0158 -0.8178 1.6947 H 0 0 0 0 0 0 4.3744 1.9597 -1.5493 H 0 0 0 0 0 0 1.9549 1.5462 -1.4348 H 0 0 0 0 0 0 6.8263 0.4124 0.6546 H 0 0 0 0 0 0 6.5763 1.5180 -0.6295 H 0 0 0 0 0 0 -4.0660 0.0819 -1.3074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 17 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 17 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 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 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 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 M CHG 1 17 1 M END > ZINC01530756 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 21.4861 > 8.62503e-05 > 1 $$$$ ZINC03814210 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -7.7670 0.9615 -0.3550 C 0 0 0 0 0 0 -6.6009 0.4734 0.5127 C 0 0 0 0 0 0 -5.2721 0.4315 -0.2546 C 0 0 0 0 0 0 -4.1091 -0.0579 0.6198 C 0 0 0 0 0 0 -2.8678 -0.0849 -0.1383 N 0 0 0 0 0 0 -1.6684 -0.4891 0.4103 C 0 0 0 0 0 0 -1.4956 -0.8679 1.5674 O 0 0 0 0 0 0 -0.7162 -0.3976 -0.5399 O 0 0 0 0 0 0 0.5828 -0.7584 -0.2690 C 0 0 0 0 0 0 0.9265 -2.0835 0.0848 C 0 0 0 0 0 0 2.2704 -2.4282 0.3245 C 0 0 0 0 0 0 3.2794 -1.4530 0.2026 C 0 0 0 0 0 0 2.9498 -0.1286 -0.1589 C 0 0 0 0 0 0 1.6011 0.2073 -0.4023 C 0 0 0 0 0 0 4.0347 0.9273 -0.3106 C 0 0 0 0 0 0 5.1103 0.6203 0.4154 F 0 0 0 0 0 0 4.3896 1.0067 -1.5921 F 0 0 0 0 0 0 3.5852 2.1187 0.0849 F 0 0 0 0 0 0 -8.6954 0.9805 0.2167 H 0 0 0 0 0 0 -7.5877 1.9705 -0.7278 H 0 0 0 0 0 0 -7.9212 0.3085 -1.2146 H 0 0 0 0 0 0 -6.8321 -0.5200 0.8997 H 0 0 0 0 0 0 -6.5018 1.1257 1.3815 H 0 0 0 0 0 0 -5.0467 1.4275 -0.6392 H 0 0 0 0 0 0 -5.3775 -0.2216 -1.1223 H 0 0 0 0 0 0 -4.3173 -1.0587 1.0032 H 0 0 0 0 0 0 -3.9855 0.5940 1.4869 H 0 0 0 0 0 0 -2.8472 0.1997 -1.1048 H 0 0 0 0 0 0 0.1566 -2.8363 0.1810 H 0 0 0 0 0 0 2.5265 -3.4408 0.6017 H 0 0 0 0 0 0 4.3106 -1.7206 0.3833 H 0 0 0 0 0 0 1.3499 1.2174 -0.6907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M END > ZINC03814210 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 0.344537 > 0.000110846 > 1 $$$$ ZINC03814211 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -8.1606 0.0542 -0.0460 C 0 0 0 0 0 0 -6.8641 -0.6740 0.3283 C 0 0 0 0 0 0 -5.6088 0.1158 -0.0675 C 0 0 0 0 0 0 -4.3148 -0.6188 0.3100 C 0 0 0 0 0 0 -3.1472 0.1570 -0.0791 N 0 0 0 0 0 0 -1.8567 -0.2767 0.1430 C 0 0 0 0 0 0 -1.5338 -1.3361 0.6776 O 0 0 0 0 0 0 -1.0088 0.6604 -0.3266 O 0 0 0 0 0 0 0.3514 0.4767 -0.2521 C 0 0 0 0 0 0 0.9960 -0.5868 -0.9248 C 0 0 0 0 0 0 2.3959 -0.7302 -0.8509 C 0 0 0 0 0 0 3.1710 0.1895 -0.1120 C 0 0 0 0 0 0 2.5274 1.2625 0.5415 C 0 0 0 0 0 0 1.1274 1.4068 0.4695 C 0 0 0 0 0 0 4.6854 0.0430 -0.0402 C 0 0 0 0 0 0 5.2394 0.7524 -1.0223 F 0 0 0 0 0 0 5.1470 0.4923 1.1273 F 0 0 0 0 0 0 5.0483 -1.2331 -0.1740 F 0 0 0 0 0 0 -8.2287 1.0221 0.4516 H 0 0 0 0 0 0 -8.2227 0.2243 -1.1213 H 0 0 0 0 0 0 -9.0331 -0.5304 0.2472 H 0 0 0 0 0 0 -6.8491 -1.6521 -0.1545 H 0 0 0 0 0 0 -6.8550 -0.8622 1.4029 H 0 0 0 0 0 0 -5.6299 1.0927 0.4180 H 0 0 0 0 0 0 -5.6240 0.3011 -1.1426 H 0 0 0 0 0 0 -4.2760 -1.5947 -0.1780 H 0 0 0 0 0 0 -4.2817 -0.8013 1.3859 H 0 0 0 0 0 0 -3.2494 1.0520 -0.5306 H 0 0 0 0 0 0 0.4159 -1.3007 -1.4920 H 0 0 0 0 0 0 2.8791 -1.5490 -1.3636 H 0 0 0 0 0 0 3.1144 1.9780 1.0986 H 0 0 0 0 0 0 0.6470 2.2332 0.9731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M END > ZINC03814211 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4.37492 > 0.000135393 > 1 $$$$ ZINC03814214 3D Structure written by MMmdl. 69 69 0 0 1 0 999 V2000 -6.3017 2.6488 -0.3908 C 0 0 0 0 0 0 -5.9353 1.8283 0.7957 N 0 3 0 0 0 0 -7.0686 0.9109 1.0949 C 0 0 0 0 0 0 -5.7346 2.7180 1.9720 C 0 0 0 0 0 0 -4.7134 0.9937 0.5268 C 0 0 0 0 0 0 -3.4155 1.7645 0.1842 C 0 0 0 0 0 0 -2.3443 0.8387 -0.0271 O 0 0 0 0 0 0 -1.0683 1.3505 -0.2095 C 0 0 0 0 0 0 -0.8231 2.7342 -0.3986 C 0 0 0 0 0 0 0.4856 3.2197 -0.5383 C 0 0 0 0 0 0 1.5767 2.3402 -0.4834 C 0 0 0 0 0 0 1.3729 0.9497 -0.3037 C 0 0 0 0 0 0 0.0444 0.4595 -0.1947 C 0 0 0 0 0 0 -0.1221 -0.9000 -0.0445 O 0 0 0 0 0 0 -0.9255 -1.5365 -1.0328 C 0 0 0 0 0 0 -0.3356 -2.9284 -1.3691 C 0 0 0 0 0 0 -0.6670 -4.0555 -0.4356 N 0 3 0 0 0 0 -2.1208 -4.3736 -0.4684 C 0 0 0 0 0 0 0.0802 -5.2626 -0.8827 C 0 0 0 0 0 0 -0.2571 -3.7407 0.9591 C 0 0 0 0 0 0 2.4130 0.0361 -0.2405 O 0 0 0 0 0 0 3.7506 0.5385 -0.2175 C 0 0 0 0 0 0 4.7403 -0.6379 -0.0397 C 0 0 0 0 0 0 6.1994 -0.2814 0.0164 N 0 3 0 0 0 0 6.4947 0.6068 1.1737 C 0 0 0 0 0 0 6.9788 -1.5382 0.1839 C 0 0 0 0 0 0 6.6434 0.3777 -1.2420 C 0 0 0 0 0 0 -6.4198 2.0314 -1.2832 H 0 0 0 0 0 0 -7.2490 3.1684 -0.2310 H 0 0 0 0 0 0 -5.5605 3.4178 -0.6100 H 0 0 0 0 0 0 -6.8631 0.2910 1.9695 H 0 0 0 0 0 0 -7.9888 1.4620 1.3003 H 0 0 0 0 0 0 -7.2751 0.2412 0.2581 H 0 0 0 0 0 0 -4.9869 3.4898 1.7879 H 0 0 0 0 0 0 -6.6588 3.2386 2.2322 H 0 0 0 0 0 0 -5.4247 2.1528 2.8528 H 0 0 0 0 0 0 -4.9283 0.3061 -0.2931 H 0 0 0 0 0 0 -4.5170 0.3661 1.3980 H 0 0 0 0 0 0 -3.5555 2.3562 -0.7211 H 0 0 0 0 0 0 -3.1500 2.4390 0.9993 H 0 0 0 0 0 0 -1.6141 3.4674 -0.4422 H 0 0 0 0 0 0 0.6551 4.2791 -0.6816 H 0 0 0 0 0 0 2.5578 2.7774 -0.5904 H 0 0 0 0 0 0 -1.9631 -1.5925 -0.7077 H 0 0 0 0 0 0 -0.9239 -0.9420 -1.9494 H 0 0 0 0 0 0 -0.6823 -3.2064 -2.3665 H 0 0 0 0 0 0 0.7475 -2.8264 -1.4596 H 0 0 0 0 0 0 -2.4616 -4.5804 -1.4846 H 0 0 0 0 0 0 -2.3406 -5.2600 0.1303 H 0 0 0 0 0 0 -2.7344 -3.5679 -0.0666 H 0 0 0 0 0 0 1.1589 -5.0982 -0.8616 H 0 0 0 0 0 0 -0.1273 -6.1243 -0.2450 H 0 0 0 0 0 0 -0.1881 -5.5444 -1.9028 H 0 0 0 0 0 0 -0.8402 -2.9223 1.3827 H 0 0 0 0 0 0 -0.3974 -4.6014 1.6161 H 0 0 0 0 0 0 0.7962 -3.4594 1.0083 H 0 0 0 0 0 0 3.9484 1.0634 -1.1527 H 0 0 0 0 0 0 3.8517 1.2479 0.6048 H 0 0 0 0 0 0 4.4720 -1.1729 0.8732 H 0 0 0 0 0 0 4.5794 -1.3442 -0.8560 H 0 0 0 0 0 0 6.1446 0.1713 2.1113 H 0 0 0 0 0 0 7.5692 0.7727 1.2766 H 0 0 0 0 0 0 6.0383 1.5915 1.0698 H 0 0 0 0 0 0 6.8142 -2.2264 -0.6471 H 0 0 0 0 0 0 8.0522 -1.3426 0.2319 H 0 0 0 0 0 0 6.7056 -2.0604 1.1026 H 0 0 0 0 0 0 6.1877 1.3583 -1.3812 H 0 0 0 0 0 0 7.7241 0.5353 -1.2421 H 0 0 0 0 0 0 6.4064 -0.2304 -2.1169 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 4 1 0 0 0 2 5 1 0 0 0 3 31 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 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 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 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 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 61 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 26 65 1 0 0 0 26 66 1 0 0 0 27 67 1 0 0 0 27 68 1 0 0 0 27 69 1 0 0 0 M CHG 3 2 1 17 1 24 1 M END > ZINC03814214 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 185.567 > 7.29884e-05 > 1 $$$$ ZINC02012157 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2277 1.1097 -0.0718 C 0 0 0 0 0 0 2.9317 0.4035 0.3529 C 0 0 2 0 0 0 2.2150 -0.2484 -0.8457 C 0 0 0 0 0 0 0.9458 -0.9356 -0.4375 C 0 0 0 0 0 0 0.8030 -2.2539 -0.0829 C 0 0 0 0 0 0 -0.5180 -2.4824 0.2669 N 0 0 0 0 0 0 -1.2715 -1.3366 0.1320 C 0 0 0 0 0 0 -0.3625 -0.3443 -0.3370 C 0 0 0 0 0 0 -0.8811 0.9486 -0.5747 C 0 0 0 0 0 0 -2.2321 1.2468 -0.3232 C 0 0 0 0 0 0 -3.1094 0.2509 0.1492 C 0 0 0 0 0 0 -2.6256 -1.0515 0.3729 C 0 0 0 0 0 0 -2.6670 2.5167 -0.5407 O 0 0 0 0 0 0 2.0312 1.3397 1.0563 N 0 3 0 0 0 0 4.0414 1.9162 -0.7831 H 0 0 0 0 0 0 4.7600 1.5319 0.7820 H 0 0 0 0 0 0 4.9110 0.4084 -0.5548 H 0 0 0 0 0 0 3.1918 -0.3862 1.0611 H 0 0 0 0 0 0 2.0025 0.4966 -1.6149 H 0 0 0 0 0 0 2.8842 -0.9678 -1.3223 H 0 0 0 0 0 0 1.5301 -3.0576 -0.0508 H 0 0 0 0 0 0 -0.8763 -3.3893 0.5414 H 0 0 0 0 0 0 -0.2548 1.7259 -0.9817 H 0 0 0 0 0 0 -4.1514 0.4709 0.3387 H 0 0 0 0 0 0 -3.2963 -1.8211 0.7267 H 0 0 0 0 0 0 -3.6074 2.6253 -0.4904 H 0 0 0 0 0 0 1.1755 0.8484 1.2839 H 0 0 0 0 0 0 2.4587 1.6754 1.9070 H 0 0 0 0 0 0 1.7999 2.1215 0.4611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 20 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 M CHG 1 14 1 M END > ZINC02012157 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_14_3_1_18 > 0.322969 > 9.89202e-05 > 1 $$$$ ZINC02572146 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.4909 2.5658 -0.2452 C 0 0 0 0 0 0 -1.2627 1.7164 -0.1917 C 0 0 0 0 0 0 -1.1211 0.3594 -0.3571 C 0 0 0 0 0 0 0.2837 0.0732 -0.2201 C 0 0 0 0 0 0 1.0669 -1.1022 -0.2867 C 0 0 0 0 0 0 2.4591 -1.0627 -0.0882 C 0 0 0 0 0 0 3.1090 0.1592 0.1755 C 0 0 0 0 0 0 2.3569 1.3465 0.2408 C 0 0 0 0 0 0 0.9662 1.2948 0.0450 C 0 0 0 0 0 0 -0.0137 2.2641 0.0515 N 0 0 0 0 0 0 3.1627 -2.2257 -0.1550 O 0 0 0 0 0 0 -2.2043 -0.6383 -0.6250 C 0 0 0 0 0 0 -2.4940 -1.4914 0.6198 C 0 0 0 0 0 0 -3.5334 -2.5048 0.3602 N 0 3 0 0 0 0 -3.2312 2.2298 0.4809 H 0 0 0 0 0 0 -2.2654 3.6104 -0.0270 H 0 0 0 0 0 0 -2.9455 2.5279 -1.2358 H 0 0 0 0 0 0 0.6056 -2.0515 -0.5014 H 0 0 0 0 0 0 4.1789 0.1989 0.3271 H 0 0 0 0 0 0 2.8502 2.2863 0.4394 H 0 0 0 0 0 0 0.1485 3.2517 0.1947 H 0 0 0 0 0 0 4.0992 -2.1201 -0.0637 H 0 0 0 0 0 0 -1.9005 -1.2753 -1.4574 H 0 0 0 0 0 0 -3.1096 -0.1259 -0.9539 H 0 0 0 0 0 0 -2.8135 -0.8508 1.4442 H 0 0 0 0 0 0 -1.5847 -1.9971 0.9504 H 0 0 0 0 0 0 -3.6938 -3.0461 1.1986 H 0 0 0 0 0 0 -4.3948 -2.0538 0.0865 H 0 0 0 0 0 0 -3.2295 -3.1245 -0.3780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 M CHG 1 14 1 M END > ZINC02572146 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -2.78285 > 0.000111154 > 1 $$$$ ZINC01592424 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.6631 1.4297 -0.8714 C 0 0 0 0 0 0 -2.6469 0.1395 -0.2302 C 0 0 0 0 0 0 -1.9462 -0.6051 0.9178 C 0 0 0 0 0 0 -0.6094 -1.1288 0.4956 C 0 0 0 0 0 0 -0.2605 -2.4437 0.3101 C 0 0 0 0 0 0 1.0634 -2.5033 -0.0934 N 0 0 0 0 0 0 1.6132 -1.2417 -0.1723 C 0 0 0 0 0 0 0.5677 -0.3505 0.2067 C 0 0 0 0 0 0 0.8706 1.0306 0.2189 C 0 0 0 0 0 0 2.1470 1.5005 -0.1406 C 0 0 0 0 0 0 3.1615 0.5976 -0.5155 C 0 0 0 0 0 0 2.8925 -0.7834 -0.5294 C 0 0 0 0 0 0 2.3806 2.8410 -0.1198 O 0 0 0 0 0 0 -3.9520 0.6896 0.1933 N 0 3 0 0 0 0 -4.0744 2.2803 -1.2196 H 0 0 0 0 0 0 -4.8716 0.7851 -1.7271 H 0 0 0 0 0 0 -5.6151 1.8113 -0.4991 H 0 0 0 0 0 0 -2.7906 -0.5386 -1.0739 H 0 0 0 0 0 0 -2.0135 0.9543 -0.5865 H 0 0 0 0 0 0 -1.8124 0.0609 1.7721 H 0 0 0 0 0 0 -2.5699 -1.4280 1.2708 H 0 0 0 0 0 0 -0.8398 -3.3506 0.4329 H 0 0 0 0 0 0 1.5553 -3.3669 -0.2830 H 0 0 0 0 0 0 0.1240 1.7481 0.5153 H 0 0 0 0 0 0 4.1458 0.9499 -0.7912 H 0 0 0 0 0 0 3.6676 -1.4801 -0.8120 H 0 0 0 0 0 0 3.2735 3.0835 -0.3213 H 0 0 0 0 0 0 -4.5384 -0.0719 0.5071 H 0 0 0 0 0 0 -3.7983 1.3157 0.9726 H 0 0 0 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 M CHG 1 14 1 M END > ZINC01592424 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 11.1074 > 5.24271e-05 > 1 $$$$ ZINC03795925 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.8002 0.4519 -0.4606 C 0 0 0 0 0 0 3.7352 -0.8975 0.2730 C 0 0 0 0 0 0 2.4293 -1.6428 -0.0453 C 0 0 0 0 0 0 1.1968 -0.7845 0.2925 C 0 0 1 0 0 0 1.2603 0.5882 -0.4212 C 0 0 2 0 0 0 2.5819 1.3252 -0.1185 C 0 0 0 0 0 0 -0.0013 1.4386 -0.1497 C 0 0 1 0 0 0 -1.2621 0.5873 -0.4214 C 0 0 1 0 0 0 -1.1977 -0.7855 0.2923 C 0 0 1 0 0 0 -2.4295 -1.6446 -0.0457 C 0 0 0 0 0 0 -3.7361 -0.9004 0.2723 C 0 0 0 0 0 0 -3.8019 0.4490 -0.4613 C 0 0 0 0 0 0 -2.5844 1.3232 -0.1190 C 0 0 0 0 0 0 -0.0016 1.9782 1.2061 N 0 0 0 0 0 0 -0.0002 -1.5118 -0.1210 N 0 0 2 0 0 0 3.8400 0.2824 -1.5376 H 0 0 0 0 0 0 4.7197 0.9756 -0.1967 H 0 0 0 0 0 0 3.8091 -0.7343 1.3490 H 0 0 0 0 0 0 4.5906 -1.5137 -0.0058 H 0 0 0 0 0 0 2.4007 -2.5807 0.5102 H 0 0 0 0 0 0 2.4171 -1.9086 -1.1037 H 0 0 0 0 0 0 1.1639 -0.6251 1.3723 H 0 0 0 0 0 0 1.2634 0.3819 -1.4936 H 0 0 0 0 0 0 2.6256 2.2586 -0.6800 H 0 0 0 0 0 0 2.6280 1.5918 0.9376 H 0 0 0 0 0 0 -0.0016 2.2877 -0.8349 H 0 0 0 0 0 0 -1.2649 0.3809 -1.4938 H 0 0 0 0 0 0 -1.1652 -0.6260 1.3721 H 0 0 0 0 0 0 -2.4170 -1.9105 -1.1041 H 0 0 0 0 0 0 -2.4003 -2.5825 0.5098 H 0 0 0 0 0 0 -4.5909 -1.5173 -0.0066 H 0 0 0 0 0 0 -3.8103 -0.7373 1.3483 H 0 0 0 0 0 0 -3.8414 0.2795 -1.5383 H 0 0 0 0 0 0 -4.7219 0.9720 -0.1976 H 0 0 0 0 0 0 -2.6287 2.2566 -0.6805 H 0 0 0 0 0 0 -2.6309 1.5898 0.9371 H 0 0 0 0 0 0 0.8079 2.5678 1.3337 H 0 0 0 0 0 0 -0.8116 2.5671 1.3335 H 0 0 0 0 0 0 0.0002 -2.4288 0.3012 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 M END > ZINC03795925 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_15_5_3_22 > 5_S_7_4_6_23 > 7_ANR_5_8_14_26 > 8_R_7_9_13_27 > 9_R_15_8_10_28 > 31.8825 > 0.000133056 > 1 $$$$ ZINC03814212 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 0.0590 -2.5164 -0.0037 C 0 0 0 0 0 0 -0.0175 -0.9875 -0.0021 C 0 0 0 0 0 0 1.2302 -0.3046 0.0073 C 0 0 0 0 0 0 1.5493 1.0452 0.0114 C 0 0 0 0 0 0 0.6673 2.1155 0.0068 C 0 0 0 0 0 0 -0.7344 2.0524 -0.0029 C 0 0 0 0 0 0 -1.6395 0.9725 -0.0105 C 0 0 0 0 0 0 -2.9682 1.0954 -0.0194 N 0 0 0 0 0 0 -3.4254 -0.1515 -0.0243 C 0 0 0 0 0 0 -2.4836 -1.0876 -0.0191 N 0 0 0 0 0 0 -1.3225 -0.4264 -0.0103 C 0 0 0 0 0 0 -4.7225 -0.4387 -0.0335 N 0 0 0 0 0 0 2.9483 1.1319 0.0210 N 0 0 0 0 0 0 3.3974 -0.1078 0.0224 C 0 0 0 0 0 0 2.4231 -1.0084 0.0145 N 0 0 0 0 0 0 4.7241 -0.4646 0.0310 N 0 0 0 0 0 0 0.5807 -2.8709 0.8856 H 0 0 0 0 0 0 -0.9140 -3.0066 -0.0110 H 0 0 0 0 0 0 0.5928 -2.8685 -0.8867 H 0 0 0 0 0 0 1.0935 3.1076 0.0111 H 0 0 0 0 0 0 -1.2052 3.0230 -0.0048 H 0 0 0 0 0 0 -5.0340 -1.3967 -0.0370 H 0 0 0 0 0 0 -5.4157 0.2916 -0.0373 H 0 0 0 0 0 0 2.5197 -2.0091 0.0138 H 0 0 0 0 0 0 5.0490 -1.4172 0.0319 H 0 0 0 0 0 0 5.4210 0.2650 0.0368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03814212 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -44.7516 > 0.000134577 > 1 $$$$ ZINC03814249 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.1292 1.8331 -0.8728 C 0 0 0 0 0 0 4.7825 1.3572 -0.3312 C 0 0 0 0 0 0 3.7947 2.0748 -0.4889 O 0 0 0 0 0 0 4.7102 0.1626 0.3028 N 0 0 0 0 0 0 5.8598 -0.7351 0.4404 C 0 0 0 0 0 0 3.4485 -0.3014 0.8935 C 0 0 0 0 0 0 2.5462 -0.9692 -0.1643 C 0 0 0 0 0 0 1.1235 -1.2981 0.3317 C 0 0 0 0 0 0 0.2865 -0.0256 0.5813 C 0 0 0 0 0 0 -1.1620 -0.3526 0.9817 C 0 0 0 0 0 0 -1.0611 -2.4774 -0.2569 C 0 0 0 0 0 0 0.3868 -2.1865 -0.6879 C 0 0 0 0 0 0 -3.2584 -1.4659 0.2377 C 0 0 0 0 0 0 -4.0755 -0.2023 0.0496 C 0 0 0 0 0 0 -4.5117 0.5386 1.1702 C 0 0 0 0 0 0 -5.2536 1.7215 0.9891 C 0 0 0 0 0 0 -5.5660 2.1660 -0.3093 C 0 0 0 0 0 0 -5.1415 1.4255 -1.4285 C 0 0 0 0 0 0 -4.3989 0.2422 -1.2514 C 0 0 0 0 0 0 -1.8197 -1.2187 -0.0342 N 0 3 0 0 0 0 6.4716 1.1865 -1.6802 H 0 0 0 0 0 0 6.0395 2.8448 -1.2694 H 0 0 0 0 0 0 6.8823 1.8499 -0.0854 H 0 0 0 0 0 0 6.3375 -0.9148 -0.5237 H 0 0 0 0 0 0 6.6013 -0.3065 1.1160 H 0 0 0 0 0 0 5.5772 -1.7104 0.8375 H 0 0 0 0 0 0 2.9492 0.5505 1.3563 H 0 0 0 0 0 0 3.6417 -0.9932 1.7143 H 0 0 0 0 0 0 3.0392 -1.8832 -0.4999 H 0 0 0 0 0 0 2.4780 -0.3304 -1.0470 H 0 0 0 0 0 0 1.2102 -1.8523 1.2686 H 0 0 0 0 0 0 0.7349 0.5791 1.3702 H 0 0 0 0 0 0 0.2915 0.6040 -0.3108 H 0 0 0 0 0 0 -1.7078 0.5850 1.0971 H 0 0 0 0 0 0 -1.1780 -0.8454 1.9557 H 0 0 0 0 0 0 -1.5480 -3.0759 -1.0291 H 0 0 0 0 0 0 -1.0658 -3.0781 0.6549 H 0 0 0 0 0 0 0.3918 -1.7078 -1.6692 H 0 0 0 0 0 0 0.9240 -3.1288 -0.8128 H 0 0 0 0 0 0 -3.6504 -2.2180 -0.4496 H 0 0 0 0 0 0 -3.3963 -1.8662 1.2441 H 0 0 0 0 0 0 -4.2893 0.2120 2.1767 H 0 0 0 0 0 0 -5.5912 2.2895 1.8455 H 0 0 0 0 0 0 -6.1403 3.0722 -0.4467 H 0 0 0 0 0 0 -5.3947 1.7670 -2.4232 H 0 0 0 0 0 0 -4.0946 -0.3155 -2.1261 H 0 0 0 0 0 0 -1.7961 -0.7015 -0.9025 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 20 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 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 46 1 0 0 0 20 47 1 0 0 0 M CHG 1 20 1 M END > ZINC03814249 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 36.761 > 4.22345e-05 > 1 $$$$ ZINC03814203 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7153 -1.0143 -2.2402 C 0 0 0 0 0 0 1.5919 -0.8377 -0.7173 C 0 0 1 0 0 0 1.5267 -2.1776 0.0345 C 0 0 0 0 0 0 2.8986 -2.3140 0.6866 C 0 0 0 0 0 0 2.7969 -0.0721 -0.1030 C 0 0 1 0 0 0 2.2552 1.1641 0.4643 N 0 0 0 0 0 0 0.9202 1.2040 0.3172 C 0 0 0 0 0 0 0.4560 0.0781 -0.3521 C 0 0 0 0 0 0 -0.9125 -0.1133 -0.6072 C 0 0 0 0 0 0 -1.8298 0.8653 -0.1482 C 0 0 0 0 0 0 -1.3485 2.0274 0.5039 C 0 0 0 0 0 0 0.0321 2.2086 0.7424 C 0 0 0 0 0 0 -3.1841 0.7275 -0.3410 O 0 0 0 0 0 0 -3.8388 -0.3503 0.1415 C 0 0 0 0 0 0 -3.3265 -1.2737 0.7747 O 0 0 0 0 0 0 -5.1701 -0.2413 -0.1977 N 0 0 0 0 0 0 -6.1602 -1.2413 0.1747 C 0 0 0 0 0 0 3.0918 2.3430 0.6572 C 0 0 0 0 0 0 4.7720 -0.7825 1.2422 C 0 0 0 0 0 0 3.3228 -0.9304 0.9801 N 0 3 2 0 0 0 1.8260 -0.0515 -2.7417 H 0 0 0 0 0 0 2.5770 -1.6267 -2.5074 H 0 0 0 0 0 0 0.8291 -1.4954 -2.6564 H 0 0 0 0 0 0 0.7623 -2.1425 0.8140 H 0 0 0 0 0 0 1.2803 -3.0233 -0.6098 H 0 0 0 0 0 0 3.5930 -2.7737 -0.0197 H 0 0 0 0 0 0 2.8721 -2.9342 1.5840 H 0 0 0 0 0 0 3.5592 0.1320 -0.8582 H 0 0 0 0 0 0 -1.2610 -0.9987 -1.1200 H 0 0 0 0 0 0 -2.0491 2.7805 0.8358 H 0 0 0 0 0 0 0.3833 3.0932 1.2533 H 0 0 0 0 0 0 -5.4411 0.5787 -0.7189 H 0 0 0 0 0 0 -7.1466 -0.9558 -0.1914 H 0 0 0 0 0 0 -5.9062 -2.2141 -0.2492 H 0 0 0 0 0 0 -6.2151 -1.3456 1.2595 H 0 0 0 0 0 0 4.1243 2.1637 0.3560 H 0 0 0 0 0 0 2.7185 3.1795 0.0634 H 0 0 0 0 0 0 3.0883 2.6488 1.7045 H 0 0 0 0 0 0 5.0109 0.2444 1.5207 H 0 0 0 0 0 0 5.0823 -1.4278 2.0654 H 0 0 0 0 0 0 5.3646 -1.0427 0.3637 H 0 0 0 0 0 0 2.8163 -0.6413 1.8061 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 5 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 20 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 M CHG 1 20 1 M END > ZINC03814203 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 2_S_5_8_3_1 > 5_S_20_6_2_28 > 20_R_5_4_19_42 > 48.1462 > 4.88062e-05 > 1 $$$$ ZINC01663056 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.9390 -2.7336 1.2840 C 0 0 0 0 0 0 4.7496 -1.5809 0.6765 C 0 0 0 0 0 0 3.8710 -0.4432 0.1863 C 0 0 0 0 0 0 3.8088 0.7360 0.8297 C 0 0 0 0 0 0 2.9528 1.8896 0.3455 C 0 0 2 0 0 0 1.5976 1.8881 1.0805 C 0 0 0 0 0 0 0.7417 0.6430 0.7400 C 0 0 2 0 0 0 0.6644 0.4248 -0.7947 C 0 0 2 0 0 0 -0.3739 -0.6452 -1.2456 C 0 0 2 0 0 0 -1.5390 -0.7760 -0.2347 C 0 0 2 0 0 0 -2.8416 -1.1751 -0.9596 C 0 0 0 0 0 0 -4.0395 -1.2638 0.0006 C 0 0 0 0 0 0 -4.2418 0.0429 0.7846 C 0 0 1 0 0 0 -2.9516 0.4588 1.5096 C 0 0 0 0 0 0 -1.7391 0.5374 0.5613 C 0 0 1 0 0 0 -4.7810 1.3455 -0.3119 Cl 0 0 0 0 0 0 0.1860 -1.9684 -1.4695 N 0 0 0 0 0 0 2.0687 0.4305 -1.4814 C 0 0 1 0 0 0 2.7356 1.7850 -1.1771 C 0 0 0 0 0 0 3.0679 -0.7037 -1.0868 C 0 0 0 0 0 0 -0.5642 0.8244 1.3822 N 0 0 2 0 0 0 3.3103 -2.3816 2.1027 H 0 0 0 0 0 0 3.2894 -3.2058 0.5471 H 0 0 0 0 0 0 4.5989 -3.5054 1.6803 H 0 0 0 0 0 0 5.3592 -1.9422 -0.1524 H 0 0 0 0 0 0 5.4461 -1.2027 1.4259 H 0 0 0 0 0 0 4.3735 0.8945 1.7371 H 0 0 0 0 0 0 3.4858 2.8158 0.5633 H 0 0 0 0 0 0 1.0568 2.7947 0.8048 H 0 0 0 0 0 0 1.7623 1.9448 2.1576 H 0 0 0 0 0 0 1.1950 -0.2462 1.1811 H 0 0 0 0 0 0 0.2084 1.3469 -1.1609 H 0 0 0 0 0 0 -0.7687 -0.3068 -2.2050 H 0 0 0 0 0 0 -1.2980 -1.5542 0.4935 H 0 0 0 0 0 0 -3.0612 -0.4515 -1.7454 H 0 0 0 0 0 0 -2.7079 -2.1350 -1.4582 H 0 0 0 0 0 0 -4.9462 -1.5132 -0.5518 H 0 0 0 0 0 0 -3.8735 -2.0821 0.7026 H 0 0 0 0 0 0 -5.0406 -0.0902 1.5151 H 0 0 0 0 0 0 -3.1058 1.4147 2.0112 H 0 0 0 0 0 0 -2.7454 -0.2696 2.2957 H 0 0 0 0 0 0 -1.8912 1.3598 -0.1399 H 0 0 0 0 0 0 -0.5113 -2.5774 -1.8715 H 0 0 0 0 0 0 0.9436 -1.9078 -2.1342 H 0 0 0 0 0 0 1.8996 0.3643 -2.5565 H 0 0 0 0 0 0 2.1243 2.6143 -1.5359 H 0 0 0 0 0 0 3.6893 1.8627 -1.7016 H 0 0 0 0 0 0 3.7935 -0.8246 -1.8915 H 0 0 0 0 0 0 2.5776 -1.6658 -0.9889 H 0 0 0 0 0 0 -0.6330 1.7322 1.8186 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 25 1 0 0 0 2 26 1 0 0 0 3 20 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 M END > ZINC01663056 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 5_S_4_6_19_28 > 7_R_21_8_6_31 > 8_R_9_7_18_32 > 9_R_17_10_8_33 > 10_R_9_15_11_34 > 13_S_16_14_12_39 > 15_R_21_10_14_42 > 18_S_8_20_19_45 > 58.0921 > 8.80322e-05 > 1 $$$$ ZINC03814250 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.1501 2.2308 -0.3393 C 0 0 0 0 0 0 5.8710 1.7543 0.9554 C 0 0 0 0 0 0 5.1502 0.5569 1.1261 C 0 0 0 0 0 0 4.7017 -0.1665 -0.0010 C 0 0 0 0 0 0 4.9917 0.3102 -1.2985 C 0 0 0 0 0 0 5.7132 1.5079 -1.4653 C 0 0 0 0 0 0 3.9071 -1.4458 0.1765 C 0 0 0 0 0 0 1.7150 -2.4795 -0.2948 C 0 0 0 0 0 0 0.2547 -2.2013 -0.6907 C 0 0 0 0 0 0 -0.4741 -1.3452 0.3618 C 0 0 0 0 0 0 0.3497 -0.0661 0.6217 C 0 0 0 0 0 0 1.8105 -0.3799 0.9862 C 0 0 0 0 0 0 -1.9102 -1.0254 -0.1000 C 0 0 0 0 0 0 -2.8027 -0.3973 0.9915 C 0 0 0 0 0 0 -4.0745 0.0855 0.4370 N 0 0 0 0 0 0 -5.1995 -0.8602 0.5309 C 0 0 0 0 0 0 -6.5765 -0.2054 0.3455 C 0 0 0 0 0 0 -6.5560 0.7243 -0.8671 C 0 0 0 0 0 0 -5.4897 1.8145 -0.6888 C 0 0 0 0 0 0 -4.1358 1.2858 -0.1956 C 0 0 0 0 0 0 -3.1373 1.9871 -0.3642 O 0 0 0 0 0 0 2.4597 -1.2146 -0.0609 N 0 3 0 0 0 0 6.7081 3.1483 -0.4689 H 0 0 0 0 0 0 6.2180 2.3091 1.8167 H 0 0 0 0 0 0 4.9534 0.2058 2.1296 H 0 0 0 0 0 0 4.6775 -0.2333 -2.1786 H 0 0 0 0 0 0 5.9409 1.8741 -2.4573 H 0 0 0 0 0 0 4.0715 -1.8652 1.1711 H 0 0 0 0 0 0 4.2958 -2.1774 -0.5346 H 0 0 0 0 0 0 1.7469 -3.0989 0.6039 H 0 0 0 0 0 0 2.1947 -3.0546 -1.0890 H 0 0 0 0 0 0 -0.2714 -3.1486 -0.8247 H 0 0 0 0 0 0 0.2229 -1.7024 -1.6613 H 0 0 0 0 0 0 -0.5348 -1.9201 1.2882 H 0 0 0 0 0 0 0.3177 0.5819 -0.2567 H 0 0 0 0 0 0 -0.0913 0.5158 1.4317 H 0 0 0 0 0 0 1.8532 -0.8927 1.9490 H 0 0 0 0 0 0 2.3449 0.5631 1.1105 H 0 0 0 0 0 0 -2.3959 -1.9382 -0.4491 H 0 0 0 0 0 0 -1.8657 -0.3661 -0.9688 H 0 0 0 0 0 0 -2.3019 0.4392 1.4799 H 0 0 0 0 0 0 -2.9807 -1.1229 1.7857 H 0 0 0 0 0 0 -5.1850 -1.3803 1.4895 H 0 0 0 0 0 0 -5.0576 -1.6222 -0.2368 H 0 0 0 0 0 0 -6.8431 0.3614 1.2394 H 0 0 0 0 0 0 -7.3449 -0.9708 0.2260 H 0 0 0 0 0 0 -7.5358 1.1833 -1.0044 H 0 0 0 0 0 0 -6.3532 0.1514 -1.7733 H 0 0 0 0 0 0 -5.3445 2.3539 -1.6253 H 0 0 0 0 0 0 -5.8345 2.5487 0.0398 H 0 0 0 0 0 0 2.4107 -0.6798 -0.9174 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 22 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 22 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 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 19 50 1 0 0 0 20 21 2 0 0 0 22 51 1 0 0 0 M CHG 1 22 1 M END > ZINC03814250 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 48.8789 > 7.24589e-05 > 1 $$$$ ZINC03814269 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.0277 -2.2652 -0.9206 C 0 0 0 0 0 0 -6.7098 -2.1258 0.4434 C 0 0 0 0 0 0 -6.0146 -0.9868 0.8927 C 0 0 0 0 0 0 -5.6306 0.0161 -0.0248 C 0 0 0 0 0 0 -5.9597 -0.1232 -1.3912 C 0 0 0 0 0 0 -6.6556 -1.2634 -1.8366 C 0 0 0 0 0 0 -4.8633 1.2350 0.4497 C 0 0 0 0 0 0 -2.7180 2.4283 0.1859 C 0 0 0 0 0 0 -1.2612 2.3074 -0.2954 C 0 0 0 0 0 0 -0.4816 1.2469 0.5039 C 0 0 0 0 0 0 -1.2525 -0.0875 0.4424 C 0 0 0 0 0 0 -2.7125 0.0709 0.9043 C 0 0 0 0 0 0 0.9691 1.1237 -0.0088 C 0 0 0 0 0 0 1.8770 0.2634 0.8871 C 0 0 0 0 0 0 3.2353 0.2293 0.3725 N 0 0 0 0 0 0 4.1874 -0.6245 0.7606 C 0 0 0 0 0 0 4.0006 -1.5010 1.6045 O 0 0 0 0 0 0 5.5127 -0.4190 0.0728 C 0 0 0 0 0 0 6.6137 -1.2365 0.3957 C 0 0 0 0 0 0 7.8373 -1.0244 -0.2581 C 0 0 0 0 0 0 7.9164 0.0002 -1.2148 C 0 0 0 0 0 0 6.7709 0.7679 -1.4763 C 0 0 0 0 0 0 5.5921 0.5707 -0.8537 N 0 0 0 0 0 0 -3.4201 1.1194 0.1188 N 0 3 0 0 0 0 -7.5670 -3.1381 -1.2632 H 0 0 0 0 0 0 -7.0080 -2.8939 1.1442 H 0 0 0 0 0 0 -5.7880 -0.8967 1.9461 H 0 0 0 0 0 0 -5.6966 0.6386 -2.1117 H 0 0 0 0 0 0 -6.9143 -1.3714 -2.8814 H 0 0 0 0 0 0 -5.0019 1.3828 1.5226 H 0 0 0 0 0 0 -5.2962 2.1094 -0.0402 H 0 0 0 0 0 0 -2.7422 2.8077 1.2096 H 0 0 0 0 0 0 -3.2372 3.1630 -0.4324 H 0 0 0 0 0 0 -0.7686 3.2774 -0.2013 H 0 0 0 0 0 0 -1.2393 2.0634 -1.3593 H 0 0 0 0 0 0 -0.4381 1.5746 1.5449 H 0 0 0 0 0 0 -1.2253 -0.4886 -0.5726 H 0 0 0 0 0 0 -0.7683 -0.8357 1.0719 H 0 0 0 0 0 0 -2.7420 0.3217 1.9665 H 0 0 0 0 0 0 -3.2151 -0.8916 0.7976 H 0 0 0 0 0 0 1.4071 2.1214 -0.0775 H 0 0 0 0 0 0 0.9733 0.7239 -1.0245 H 0 0 0 0 0 0 1.5021 -0.7594 0.9493 H 0 0 0 0 0 0 1.9001 0.6563 1.9051 H 0 0 0 0 0 0 3.5671 0.8880 -0.3231 H 0 0 0 0 0 0 6.5146 -2.0159 1.1391 H 0 0 0 0 0 0 8.6986 -1.6355 -0.0302 H 0 0 0 0 0 0 8.8399 0.1959 -1.7398 H 0 0 0 0 0 0 6.8006 1.5631 -2.2066 H 0 0 0 0 0 0 -3.3925 0.8185 -0.8458 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 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 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 24 1 0 0 0 12 39 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 45 1 0 0 0 16 17 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 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 24 50 1 0 0 0 M CHG 1 24 1 M END > ZINC03814269 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 7.99547 > 9.04257e-05 > 1 $$$$ ZINC03814270 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.4862 -2.7285 0.8435 C 0 0 0 0 0 0 6.3532 -2.3706 -0.5112 C 0 0 0 0 0 0 5.8231 -1.1137 -0.8599 C 0 0 0 0 0 0 5.4194 -0.2110 0.1486 C 0 0 0 0 0 0 5.5631 -0.5702 1.5070 C 0 0 0 0 0 0 6.0941 -1.8280 1.8517 C 0 0 0 0 0 0 4.8282 1.1358 -0.2208 C 0 0 0 0 0 0 2.7842 2.5068 -0.0248 C 0 0 0 0 0 0 1.2791 2.4790 0.2932 C 0 0 0 0 0 0 0.4925 1.6104 -0.7070 C 0 0 0 0 0 0 1.1386 0.2097 -0.7655 C 0 0 0 0 0 0 2.6480 0.2763 -1.0564 C 0 0 0 0 0 0 -0.9977 1.5465 -0.3124 C 0 0 0 0 0 0 -1.9191 0.9260 -1.3838 C 0 0 0 0 0 0 -3.2673 0.7158 -0.8694 N 0 0 0 0 0 0 -3.6066 -0.3032 -0.0653 C 0 0 0 0 0 0 -2.7928 -1.1487 0.3027 O 0 0 0 0 0 0 -5.0514 -0.4086 0.3164 C 0 0 0 0 0 0 -5.6489 -1.6715 0.5024 C 0 0 0 0 0 0 -7.0013 -1.7372 0.8855 C 0 0 0 0 0 0 -7.7048 -0.5372 1.0833 C 0 0 0 0 0 0 -7.1401 0.6759 0.9277 N 0 0 0 0 0 0 -5.8436 0.7311 0.5658 C 0 0 0 0 0 0 3.3516 1.1336 -0.0638 N 0 3 0 0 0 0 6.8985 -3.6924 1.1099 H 0 0 0 0 0 0 6.6660 -3.0629 -1.2812 H 0 0 0 0 0 0 5.7370 -0.8568 -1.9067 H 0 0 0 0 0 0 5.2808 0.1088 2.2994 H 0 0 0 0 0 0 6.2098 -2.1051 2.8909 H 0 0 0 0 0 0 5.1062 1.4105 -1.2403 H 0 0 0 0 0 0 5.2780 1.8848 0.4338 H 0 0 0 0 0 0 2.9550 3.0048 -0.9814 H 0 0 0 0 0 0 3.2966 3.1015 0.7338 H 0 0 0 0 0 0 0.8885 3.4986 0.2844 H 0 0 0 0 0 0 1.1231 2.1091 1.3087 H 0 0 0 0 0 0 0.5642 2.0739 -1.6931 H 0 0 0 0 0 0 0.9669 -0.3186 0.1747 H 0 0 0 0 0 0 0.6631 -0.3990 -1.5355 H 0 0 0 0 0 0 2.8179 0.6600 -2.0642 H 0 0 0 0 0 0 3.0478 -0.7387 -1.0374 H 0 0 0 0 0 0 -1.3623 2.5520 -0.0950 H 0 0 0 0 0 0 -1.0912 0.9923 0.6235 H 0 0 0 0 0 0 -1.5330 -0.0309 -1.7373 H 0 0 0 0 0 0 -1.9740 1.5761 -2.2576 H 0 0 0 0 0 0 -3.9966 1.3343 -1.1915 H 0 0 0 0 0 0 -5.0822 -2.5791 0.3496 H 0 0 0 0 0 0 -7.4918 -2.6889 1.0297 H 0 0 0 0 0 0 -8.7440 -0.5514 1.3774 H 0 0 0 0 0 0 -5.4317 1.7250 0.4674 H 0 0 0 0 0 0 3.1802 0.7166 0.8412 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 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 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 24 1 0 0 0 12 39 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 45 1 0 0 0 16 17 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 M CHG 1 24 1 M END > ZINC03814270 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 10.941 > 5.55263e-05 > 1 $$$$ ZINC03814271 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.5359 2.7285 -0.7606 C 0 0 0 0 0 0 6.3811 2.3548 0.5876 C 0 0 0 0 0 0 5.8409 1.0960 0.9130 C 0 0 0 0 0 0 5.4489 0.2071 -0.1123 C 0 0 0 0 0 0 5.6146 0.5821 -1.4639 C 0 0 0 0 0 0 6.1556 1.8417 -1.7854 C 0 0 0 0 0 0 4.8469 -1.1415 0.2319 C 0 0 0 0 0 0 2.8004 -2.5012 -0.0114 C 0 0 0 0 0 0 1.3001 -2.4634 -0.3511 C 0 0 0 0 0 0 0.5018 -1.6035 0.6476 C 0 0 0 0 0 0 1.1530 -0.2063 0.7320 C 0 0 0 0 0 0 2.6578 -0.2825 1.0444 C 0 0 0 0 0 0 -0.9825 -1.5292 0.2321 C 0 0 0 0 0 0 -1.9171 -0.9168 1.2970 C 0 0 0 0 0 0 -3.2554 -0.6906 0.7663 N 0 0 0 0 0 0 -3.5860 0.3275 -0.0383 C 0 0 0 0 0 0 -2.7706 1.1660 -0.4212 O 0 0 0 0 0 0 -5.0410 0.4207 -0.3893 C 0 0 0 0 0 0 -5.6276 1.6717 -0.6548 C 0 0 0 0 0 0 -6.9884 1.7234 -0.9930 C 0 0 0 0 0 0 -7.7619 0.6255 -1.0796 N 0 0 0 0 0 0 -7.2004 -0.5727 -0.8409 C 0 0 0 0 0 0 -5.8486 -0.7328 -0.4928 C 0 0 0 0 0 0 3.3728 -1.1310 0.0525 N 0 3 0 0 0 0 6.9559 3.6938 -1.0091 H 0 0 0 0 0 0 6.6850 3.0365 1.3705 H 0 0 0 0 0 0 5.7382 0.8269 1.9552 H 0 0 0 0 0 0 5.3418 -0.0862 -2.2687 H 0 0 0 0 0 0 6.2882 2.1309 -2.8193 H 0 0 0 0 0 0 5.1083 -1.4295 1.2521 H 0 0 0 0 0 0 5.3036 -1.8845 -0.4248 H 0 0 0 0 0 0 2.9551 -3.0113 0.9416 H 0 0 0 0 0 0 3.3215 -3.0890 -0.7694 H 0 0 0 0 0 0 0.9056 -3.4815 -0.3602 H 0 0 0 0 0 0 1.1607 -2.0810 -1.3643 H 0 0 0 0 0 0 0.5575 -2.0788 1.6292 H 0 0 0 0 0 0 0.9976 0.3336 -0.2045 H 0 0 0 0 0 0 0.6689 0.3955 1.5020 H 0 0 0 0 0 0 2.8112 -0.6786 2.0501 H 0 0 0 0 0 0 3.0618 0.7310 1.0432 H 0 0 0 0 0 0 -1.3476 -2.5308 -0.0016 H 0 0 0 0 0 0 -1.0595 -0.9646 -0.6990 H 0 0 0 0 0 0 -1.5314 0.0344 1.6660 H 0 0 0 0 0 0 -1.9881 -1.5763 2.1627 H 0 0 0 0 0 0 -4.0153 -1.2817 1.0693 H 0 0 0 0 0 0 -5.0422 2.5791 -0.6037 H 0 0 0 0 0 0 -7.4679 2.6688 -1.1999 H 0 0 0 0 0 0 -7.8476 -1.4324 -0.9336 H 0 0 0 0 0 0 -5.4572 -1.7261 -0.3365 H 0 0 0 0 0 0 3.2174 -0.7026 -0.8500 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 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 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 24 1 0 0 0 12 39 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 45 1 0 0 0 16 17 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 M CHG 1 24 1 M END > ZINC03814271 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -6.15898 > 0.000115313 > 1 $$$$ ZINC03814272 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.0812 -2.3196 0.8229 C 0 0 0 0 0 0 -6.8378 -1.2204 1.6678 C 0 0 0 0 0 0 -6.1434 -0.0964 1.1810 C 0 0 0 0 0 0 -5.6866 -0.0707 -0.1553 C 0 0 0 0 0 0 -5.9416 -1.1716 -1.0026 C 0 0 0 0 0 0 -6.6357 -2.2941 -0.5120 C 0 0 0 0 0 0 -4.9215 1.1323 -0.6720 C 0 0 0 0 0 0 -2.8580 2.4419 -0.3222 C 0 0 0 0 0 0 -1.4508 2.4316 0.3008 C 0 0 0 0 0 0 -0.5619 1.3409 -0.3227 C 0 0 0 0 0 0 -1.2826 -0.0169 -0.2062 C 0 0 0 0 0 0 -2.6957 0.0320 -0.8138 C 0 0 0 0 0 0 0.8404 1.3320 0.3210 C 0 0 0 0 0 0 1.8398 0.4051 -0.3919 C 0 0 0 0 0 0 3.2692 0.5116 0.1765 C 0 0 0 0 0 0 4.2749 -0.4237 -0.5136 C 0 0 0 0 0 0 3.8842 -1.1670 -1.4150 O 0 0 0 0 0 0 5.6905 -0.3820 -0.0460 C 0 0 0 0 0 0 6.1142 0.4754 0.9992 C 0 0 0 0 0 0 7.4613 0.4854 1.4130 C 0 0 0 0 0 0 8.3985 -0.3588 0.7894 C 0 0 0 0 0 0 7.9889 -1.2146 -0.2495 C 0 0 0 0 0 0 6.6428 -1.2256 -0.6640 C 0 0 0 0 0 0 -3.5141 1.1133 -0.1989 N 0 3 0 0 0 0 -7.6195 -3.1802 1.1965 H 0 0 0 0 0 0 -7.1940 -1.2418 2.6890 H 0 0 0 0 0 0 -5.9802 0.7408 1.8452 H 0 0 0 0 0 0 -5.6156 -1.1703 -2.0336 H 0 0 0 0 0 0 -6.8352 -3.1373 -1.1596 H 0 0 0 0 0 0 -5.4312 2.0279 -0.3112 H 0 0 0 0 0 0 -4.9609 1.1737 -1.7623 H 0 0 0 0 0 0 -3.4613 3.2043 0.1741 H 0 0 0 0 0 0 -2.7973 2.7268 -1.3747 H 0 0 0 0 0 0 -1.5212 2.2841 1.3802 H 0 0 0 0 0 0 -0.9871 3.4104 0.1620 H 0 0 0 0 0 0 -0.4370 1.5748 -1.3823 H 0 0 0 0 0 0 -0.7126 -0.7939 -0.7178 H 0 0 0 0 0 0 -1.3358 -0.3240 0.8400 H 0 0 0 0 0 0 -3.1699 -0.9391 -0.6646 H 0 0 0 0 0 0 -2.6314 0.1850 -1.8929 H 0 0 0 0 0 0 0.7718 1.0551 1.3744 H 0 0 0 0 0 0 1.2446 2.3460 0.3036 H 0 0 0 0 0 0 1.5103 -0.6315 -0.3134 H 0 0 0 0 0 0 1.8627 0.6406 -1.4575 H 0 0 0 0 0 0 3.6312 1.5346 0.0740 H 0 0 0 0 0 0 3.2619 0.2747 1.2403 H 0 0 0 0 0 0 5.4241 1.1365 1.5010 H 0 0 0 0 0 0 7.7788 1.1418 2.2108 H 0 0 0 0 0 0 9.4316 -0.3505 1.1070 H 0 0 0 0 0 0 8.7075 -1.8636 -0.7296 H 0 0 0 0 0 0 6.3442 -1.8893 -1.4642 H 0 0 0 0 0 0 -3.5677 0.9012 0.7878 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 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 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 24 1 0 0 0 12 39 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 45 1 0 0 0 15 46 1 0 0 0 16 17 2 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 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 M CHG 1 24 1 M END > ZINC03814272 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 56.8001 > 7.0734e-05 > 1 $$$$ ZINC03814215 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.4497 -2.7548 0.7920 C 0 0 0 0 0 0 -6.0768 -1.8539 1.8070 C 0 0 0 0 0 0 -5.5530 -0.5905 1.4718 C 0 0 0 0 0 0 -5.3973 -0.2260 0.1162 C 0 0 0 0 0 0 -5.7818 -1.1292 -0.8993 C 0 0 0 0 0 0 -6.3048 -2.3917 -0.5602 C 0 0 0 0 0 0 -4.8139 1.1269 -0.2428 C 0 0 0 0 0 0 -2.7843 2.5153 -0.0198 C 0 0 0 0 0 0 -1.2830 2.4998 0.3165 C 0 0 0 0 0 0 -0.4763 1.6403 -0.6756 C 0 0 0 0 0 0 -1.1108 0.2345 -0.7466 C 0 0 0 0 0 0 -2.6168 0.2893 -1.0558 C 0 0 0 0 0 0 1.0082 1.5848 -0.2592 C 0 0 0 0 0 0 1.9499 0.9764 -1.3204 C 0 0 0 0 0 0 3.2776 0.7255 -0.7743 N 0 0 0 0 0 0 3.5771 -0.3104 0.0211 C 0 0 0 0 0 0 2.7381 -1.1385 0.3741 O 0 0 0 0 0 0 5.0223 -0.4420 0.4029 C 0 0 0 0 0 0 5.8296 0.7006 0.6182 C 0 0 0 0 0 0 7.1814 0.5568 0.9896 C 0 0 0 0 0 0 7.7340 -0.7270 1.1576 C 0 0 0 0 0 0 6.9333 -1.8680 0.9618 C 0 0 0 0 0 0 5.5818 -1.7249 0.5912 C 0 0 0 0 0 0 -3.3391 1.1373 -0.0689 N 0 3 0 0 0 0 -6.8562 -3.7231 1.0509 H 0 0 0 0 0 0 -6.2014 -2.1352 2.8441 H 0 0 0 0 0 0 -5.2853 0.0885 2.2693 H 0 0 0 0 0 0 -5.6862 -0.8686 -1.9443 H 0 0 0 0 0 0 -6.6026 -3.0845 -1.3357 H 0 0 0 0 0 0 -5.2776 1.8701 0.4088 H 0 0 0 0 0 0 -5.0827 1.4021 -1.2646 H 0 0 0 0 0 0 -3.3110 3.1037 0.7339 H 0 0 0 0 0 0 -2.9477 3.0141 -0.9774 H 0 0 0 0 0 0 -1.1365 2.1287 1.3330 H 0 0 0 0 0 0 -0.9010 3.5227 0.3150 H 0 0 0 0 0 0 -0.5373 2.1062 -1.6613 H 0 0 0 0 0 0 -0.6214 -0.3686 -1.5122 H 0 0 0 0 0 0 -0.9464 -0.2954 0.1941 H 0 0 0 0 0 0 -3.0081 -0.7291 -1.0448 H 0 0 0 0 0 0 -2.7777 0.6749 -2.0644 H 0 0 0 0 0 0 1.0896 1.0259 0.6750 H 0 0 0 0 0 0 1.3639 2.5907 -0.0296 H 0 0 0 0 0 0 1.5596 0.0353 -1.7093 H 0 0 0 0 0 0 2.0405 1.6471 -2.1754 H 0 0 0 0 0 0 4.0457 1.3104 -1.0672 H 0 0 0 0 0 0 5.4209 1.6948 0.5144 H 0 0 0 0 0 0 7.7957 1.4309 1.1528 H 0 0 0 0 0 0 8.7702 -0.8374 1.4446 H 0 0 0 0 0 0 7.3546 -2.8537 1.0995 H 0 0 0 0 0 0 4.9707 -2.6057 0.4492 H 0 0 0 0 0 0 -3.1740 0.7190 0.8366 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 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 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 24 1 0 0 0 12 39 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 45 1 0 0 0 16 17 2 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 46 1 0 0 0 20 21 1 0 0 0 20 47 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 50 1 0 0 0 24 51 1 0 0 0 M CHG 1 24 1 M END > ZINC03814215 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 39.1138 > 7.90849e-05 > 1 $$$$ ZINC03814266 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.9084 2.8003 0.8479 C 0 0 0 0 0 0 -6.8001 2.4113 -0.5005 C 0 0 0 0 0 0 -6.2930 1.1396 -0.8291 C 0 0 0 0 0 0 -5.8879 0.2530 0.1931 C 0 0 0 0 0 0 -6.0070 0.6436 1.5452 C 0 0 0 0 0 0 -6.5149 1.9161 1.8698 C 0 0 0 0 0 0 -5.3214 -1.1098 -0.1552 C 0 0 0 0 0 0 -3.2944 -2.5059 0.0420 C 0 0 0 0 0 0 -1.7846 -2.4933 0.3385 C 0 0 0 0 0 0 -0.9995 -1.6577 -0.6909 C 0 0 0 0 0 0 -1.6272 -0.2495 -0.7710 C 0 0 0 0 0 0 -3.1413 -0.3005 -1.0396 C 0 0 0 0 0 0 0.4966 -1.6057 -0.3170 C 0 0 0 0 0 0 1.4122 -1.0222 -1.4143 C 0 0 0 0 0 0 2.7634 -0.7936 -0.9173 N 0 0 0 0 0 0 3.1104 0.2426 -0.1419 C 0 0 0 0 0 0 2.3015 1.0900 0.2331 O 0 0 0 0 0 0 4.5706 0.3513 0.1902 C 0 0 0 0 0 0 5.3663 -0.8034 0.3851 C 0 0 0 0 0 0 6.7317 -0.6788 0.7134 C 0 0 0 0 0 0 7.3104 0.5956 0.8590 C 0 0 0 0 0 0 6.5230 1.7478 0.6822 C 0 0 0 0 0 0 5.1576 1.6259 0.3545 C 0 0 0 0 0 0 8.6208 0.7112 1.1742 F 0 0 0 0 0 0 -3.8428 -1.1258 -0.0188 N 0 3 0 0 0 0 -7.3029 3.7757 1.0989 H 0 0 0 0 0 0 -7.1138 3.0914 -1.2810 H 0 0 0 0 0 0 -6.2257 0.8589 -1.8711 H 0 0 0 0 0 0 -5.7231 -0.0222 2.3482 H 0 0 0 0 0 0 -6.6117 2.2174 2.9043 H 0 0 0 0 0 0 -5.6178 -1.4023 -1.1645 H 0 0 0 0 0 0 -5.7725 -1.8379 0.5218 H 0 0 0 0 0 0 -3.4859 -3.0217 -0.9011 H 0 0 0 0 0 0 -3.8044 -3.0767 0.8204 H 0 0 0 0 0 0 -1.4088 -3.5184 0.3464 H 0 0 0 0 0 0 -1.6092 -2.1040 1.3435 H 0 0 0 0 0 0 -1.0908 -2.1414 -1.6656 H 0 0 0 0 0 0 -1.4350 0.2965 0.1551 H 0 0 0 0 0 0 -1.1545 0.3360 -1.5604 H 0 0 0 0 0 0 -3.3309 -0.7033 -2.0363 H 0 0 0 0 0 0 -3.5263 0.7204 -1.0371 H 0 0 0 0 0 0 0.8511 -2.6105 -0.0809 H 0 0 0 0 0 0 0.6086 -1.0318 0.6049 H 0 0 0 0 0 0 1.4601 -1.7002 -2.2671 H 0 0 0 0 0 0 1.0253 -0.0765 -1.7960 H 0 0 0 0 0 0 3.5064 -1.3986 -1.2329 H 0 0 0 0 0 0 4.9398 -1.7918 0.2992 H 0 0 0 0 0 0 7.3415 -1.5580 0.8620 H 0 0 0 0 0 0 6.9699 2.7239 0.8027 H 0 0 0 0 0 0 4.5580 2.5169 0.2282 H 0 0 0 0 0 0 -3.6527 -0.6918 0.8743 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 25 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 33 1 0 0 0 8 34 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 13 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 25 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 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 51 1 0 0 0 M CHG 1 25 1 M END > ZINC03814266 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 38.6597 > 8.21359e-05 > 1 $$$$ ZINC03814265 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.3132 2.8399 0.8822 C 0 0 0 0 0 0 -7.2337 2.4276 -0.4612 C 0 0 0 0 0 0 -6.7403 1.1475 -0.7781 C 0 0 0 0 0 0 -6.3201 0.2759 0.2508 C 0 0 0 0 0 0 -6.4102 0.6900 1.5982 C 0 0 0 0 0 0 -6.9045 1.9708 1.9111 C 0 0 0 0 0 0 -5.7682 -1.0959 -0.0853 C 0 0 0 0 0 0 -3.7455 -2.5004 0.0958 C 0 0 0 0 0 0 -2.2301 -2.4917 0.3622 C 0 0 0 0 0 0 -1.4608 -1.6783 -0.6964 C 0 0 0 0 0 0 -2.0821 -0.2680 -0.7880 C 0 0 0 0 0 0 -3.6014 -0.3145 -1.0259 C 0 0 0 0 0 0 0.0427 -1.6288 -0.3529 C 0 0 0 0 0 0 0.9396 -1.0694 -1.4778 C 0 0 0 0 0 0 2.3016 -0.8403 -1.0112 N 0 0 0 0 0 0 2.6696 0.2068 -0.2606 C 0 0 0 0 0 0 1.8728 1.0651 0.1157 O 0 0 0 0 0 0 4.1365 0.3125 0.0408 C 0 0 0 0 0 0 4.9292 -0.8433 0.2401 C 0 0 0 0 0 0 6.3014 -0.7215 0.5393 C 0 0 0 0 0 0 6.8904 0.5521 0.6512 C 0 0 0 0 0 0 6.1057 1.7060 0.4697 C 0 0 0 0 0 0 4.7337 1.5862 0.1712 C 0 0 0 0 0 0 8.5687 0.6966 1.0175 Cl 0 0 0 0 0 0 -4.2872 -1.1183 0.0222 N 0 3 0 0 0 0 -7.6972 3.8217 1.1243 H 0 0 0 0 0 0 -7.5589 3.0962 -1.2468 H 0 0 0 0 0 0 -6.6951 0.8489 -1.8164 H 0 0 0 0 0 0 -6.1143 0.0361 2.4067 H 0 0 0 0 0 0 -6.9792 2.2900 2.9419 H 0 0 0 0 0 0 -6.0861 -1.4037 -1.0835 H 0 0 0 0 0 0 -6.2098 -1.8098 0.6127 H 0 0 0 0 0 0 -3.9584 -3.0310 -0.8346 H 0 0 0 0 0 0 -4.2432 -3.0550 0.8935 H 0 0 0 0 0 0 -1.8599 -3.5188 0.3802 H 0 0 0 0 0 0 -2.0327 -2.0866 1.3568 H 0 0 0 0 0 0 -1.5740 -2.1778 -1.6608 H 0 0 0 0 0 0 -1.8686 0.2924 0.1246 H 0 0 0 0 0 0 -1.6218 0.3014 -1.5964 H 0 0 0 0 0 0 -3.8129 -0.7330 -2.0118 H 0 0 0 0 0 0 -3.9806 0.7085 -1.0333 H 0 0 0 0 0 0 0.3961 -2.6316 -0.1067 H 0 0 0 0 0 0 0.1760 -1.0401 0.5567 H 0 0 0 0 0 0 0.9670 -1.7620 -2.3197 H 0 0 0 0 0 0 0.5505 -0.1281 -1.8678 H 0 0 0 0 0 0 3.0350 -1.4548 -1.3310 H 0 0 0 0 0 0 4.4953 -1.8303 0.1798 H 0 0 0 0 0 0 6.9066 -1.6037 0.6907 H 0 0 0 0 0 0 6.5576 2.6830 0.5637 H 0 0 0 0 0 0 4.1364 2.4783 0.0410 H 0 0 0 0 0 0 -4.0771 -0.6704 0.9040 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 25 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 33 1 0 0 0 8 34 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 13 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 25 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 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 51 1 0 0 0 M CHG 1 25 1 M END > ZINC03814265 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 38.881 > 7.22515e-05 > 1 $$$$ ZINC03814257 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.0084 -2.6476 -0.0218 C 0 0 0 0 0 0 -5.6074 -1.2984 0.3490 C 0 0 0 0 0 0 -6.9663 -1.2576 0.7315 C 0 0 0 0 0 0 -7.5787 -0.0404 1.0795 C 0 0 0 0 0 0 -6.8345 1.1510 1.0533 C 0 0 0 0 0 0 -5.4794 1.1224 0.6749 C 0 0 0 0 0 0 -4.8504 -0.0930 0.3120 C 0 0 0 0 0 0 -3.3951 -0.0717 -0.0716 C 0 0 0 0 0 0 -2.5927 -0.9148 0.3289 O 0 0 0 0 0 0 -3.0424 0.9169 -0.9041 N 0 0 0 0 0 0 -1.7001 1.0913 -1.4438 C 0 0 0 0 0 0 -0.7491 1.7113 -0.3982 C 0 0 0 0 0 0 0.7407 1.6992 -0.7989 C 0 0 0 0 0 0 1.3274 0.2712 -0.8048 C 0 0 0 0 0 0 2.8375 0.2625 -1.0982 C 0 0 0 0 0 0 3.0701 2.5225 -0.1523 C 0 0 0 0 0 0 1.5658 2.5714 0.1667 C 0 0 0 0 0 0 5.0533 1.0585 -0.2939 C 0 0 0 0 0 0 5.5863 -0.2976 0.1264 C 0 0 0 0 0 0 5.7147 -0.6117 1.4974 C 0 0 0 0 0 0 6.1913 -1.8773 1.8896 C 0 0 0 0 0 0 6.5444 -2.8308 0.9163 C 0 0 0 0 0 0 6.4267 -2.5183 -0.4510 C 0 0 0 0 0 0 5.9508 -1.2538 -0.8471 C 0 0 0 0 0 0 3.5780 1.1258 -0.1383 N 0 3 0 0 0 0 -4.2891 -2.9638 0.7344 H 0 0 0 0 0 0 -5.7750 -3.4194 -0.0943 H 0 0 0 0 0 0 -4.4999 -2.5983 -0.9849 H 0 0 0 0 0 0 -7.5518 -2.1656 0.7621 H 0 0 0 0 0 0 -8.6189 -0.0236 1.3725 H 0 0 0 0 0 0 -7.3030 2.0845 1.3309 H 0 0 0 0 0 0 -4.9204 2.0467 0.6818 H 0 0 0 0 0 0 -3.7826 1.5255 -1.2209 H 0 0 0 0 0 0 -1.3417 0.1192 -1.7842 H 0 0 0 0 0 0 -1.7552 1.7254 -2.3293 H 0 0 0 0 0 0 -1.0723 2.7375 -0.2149 H 0 0 0 0 0 0 -0.8597 1.1951 0.5573 H 0 0 0 0 0 0 0.8277 2.1217 -1.8020 H 0 0 0 0 0 0 1.1351 -0.2136 0.1547 H 0 0 0 0 0 0 0.8255 -0.3459 -1.5509 H 0 0 0 0 0 0 3.0220 0.6005 -2.1197 H 0 0 0 0 0 0 3.1938 -0.7671 -1.0409 H 0 0 0 0 0 0 3.2605 2.9755 -1.1274 H 0 0 0 0 0 0 3.6087 3.1235 0.5829 H 0 0 0 0 0 0 1.2190 3.6056 0.1187 H 0 0 0 0 0 0 1.3961 2.2478 1.1956 H 0 0 0 0 0 0 5.3421 1.2825 -1.3227 H 0 0 0 0 0 0 5.5352 1.8116 0.3326 H 0 0 0 0 0 0 5.4616 0.1078 2.2636 H 0 0 0 0 0 0 6.2950 -2.1202 2.9386 H 0 0 0 0 0 0 6.9149 -3.8009 1.2190 H 0 0 0 0 0 0 6.7092 -3.2517 -1.1943 H 0 0 0 0 0 0 5.8755 -1.0327 -1.9029 H 0 0 0 0 0 0 3.3891 0.7512 0.7816 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 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 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ZINC03814257 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 44.0364 > 7.10729e-05 > 1 $$$$ ZINC03814258 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.4476 2.6450 0.7329 C 0 0 0 0 0 0 6.7624 1.2990 0.6168 C 0 0 0 0 0 0 7.4884 0.1138 0.8492 C 0 0 0 0 0 0 6.8475 -1.1357 0.7550 C 0 0 0 0 0 0 5.4806 -1.2053 0.4216 C 0 0 0 0 0 0 4.7460 -0.0220 0.1715 C 0 0 0 0 0 0 5.3934 1.2276 0.2858 C 0 0 0 0 0 0 3.2861 -0.0735 -0.1706 C 0 0 0 0 0 0 2.5107 0.8212 0.1653 O 0 0 0 0 0 0 2.9002 -1.1203 -0.9126 N 0 0 0 0 0 0 1.5451 -1.3086 -1.4146 C 0 0 0 0 0 0 0.5970 -1.8116 -0.3052 C 0 0 0 0 0 0 -0.8990 -1.7889 -0.6810 C 0 0 0 0 0 0 -1.4455 -0.3494 -0.7953 C 0 0 0 0 0 0 -2.9600 -0.3201 -1.0634 C 0 0 0 0 0 0 -3.2381 -2.4867 0.0699 C 0 0 0 0 0 0 -1.7300 -2.5539 0.3668 C 0 0 0 0 0 0 -5.1816 -0.9811 -0.1594 C 0 0 0 0 0 0 -5.6682 0.4200 0.1568 C 0 0 0 0 0 0 -5.7620 0.8486 1.4993 C 0 0 0 0 0 0 -6.1953 2.1555 1.7940 C 0 0 0 0 0 0 -6.5394 3.0365 0.7516 C 0 0 0 0 0 0 -6.4561 2.6101 -0.5872 C 0 0 0 0 0 0 -6.0236 1.3039 -0.8859 C 0 0 0 0 0 0 -3.7061 -1.0791 -0.0232 N 0 3 0 0 0 0 7.3846 3.0118 1.7576 H 0 0 0 0 0 0 8.5004 2.5714 0.4585 H 0 0 0 0 0 0 6.9805 3.3792 0.0759 H 0 0 0 0 0 0 8.5367 0.1590 1.1089 H 0 0 0 0 0 0 7.4065 -2.0405 0.9461 H 0 0 0 0 0 0 5.0043 -2.1733 0.3744 H 0 0 0 0 0 0 4.8314 2.1360 0.1165 H 0 0 0 0 0 0 3.6220 -1.7650 -1.1975 H 0 0 0 0 0 0 1.5702 -2.0183 -2.2421 H 0 0 0 0 0 0 1.2038 -0.3613 -1.8336 H 0 0 0 0 0 0 0.8951 -2.8280 -0.0421 H 0 0 0 0 0 0 0.7395 -1.2215 0.6021 H 0 0 0 0 0 0 -1.0168 -2.2896 -1.6442 H 0 0 0 0 0 0 -1.2215 0.2068 0.1174 H 0 0 0 0 0 0 -0.9408 0.1894 -1.5981 H 0 0 0 0 0 0 -3.1732 -0.7352 -2.0503 H 0 0 0 0 0 0 -3.2859 0.7209 -1.0856 H 0 0 0 0 0 0 -3.4596 -3.0125 -0.8612 H 0 0 0 0 0 0 -3.7794 -3.0090 0.8610 H 0 0 0 0 0 0 -1.4134 -3.5984 0.3989 H 0 0 0 0 0 0 -1.5318 -2.1520 1.3626 H 0 0 0 0 0 0 -5.4961 -1.2798 -1.1613 H 0 0 0 0 0 0 -5.6726 -1.6658 0.5348 H 0 0 0 0 0 0 -5.5150 0.1868 2.3177 H 0 0 0 0 0 0 -6.2724 2.4863 2.8210 H 0 0 0 0 0 0 -6.8765 4.0386 0.9796 H 0 0 0 0 0 0 -6.7316 3.2885 -1.3835 H 0 0 0 0 0 0 -5.9743 0.9953 -1.9210 H 0 0 0 0 0 0 -3.4892 -0.6359 0.8592 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ZINC03814258 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 36.9072 > 7.46876e-05 > 1 $$$$ ZINC03814259 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.8491 0.6749 1.2650 C 0 0 0 0 0 0 7.3837 0.5427 0.9040 C 0 0 0 0 0 0 6.5960 1.6957 0.7142 C 0 0 0 0 0 0 5.2339 1.5733 0.3775 C 0 0 0 0 0 0 4.6473 0.2996 0.2146 C 0 0 0 0 0 0 5.4394 -0.8546 0.4204 C 0 0 0 0 0 0 6.8018 -0.7325 0.7579 C 0 0 0 0 0 0 3.1916 0.1905 -0.1322 C 0 0 0 0 0 0 2.3748 1.0355 0.2330 O 0 0 0 0 0 0 2.8559 -0.8467 -0.9112 N 0 0 0 0 0 0 1.5116 -1.0797 -1.4234 C 0 0 0 0 0 0 0.5856 -1.6627 -0.3346 C 0 0 0 0 0 0 -0.9101 -1.6898 -0.7121 C 0 0 0 0 0 0 -1.5171 -0.2715 -0.7742 C 0 0 0 0 0 0 -3.0315 -0.2965 -1.0434 C 0 0 0 0 0 0 -3.2176 -2.5133 0.0089 C 0 0 0 0 0 0 -1.7080 -2.5275 0.3055 C 0 0 0 0 0 0 -5.2231 -1.0838 -0.1678 C 0 0 0 0 0 0 -5.7686 0.2827 0.1991 C 0 0 0 0 0 0 -5.8804 0.6572 1.5564 C 0 0 0 0 0 0 -6.3687 1.9329 1.8984 C 0 0 0 0 0 0 -6.7497 2.8363 0.8886 C 0 0 0 0 0 0 -6.6485 2.4636 -0.4649 C 0 0 0 0 0 0 -6.1611 1.1888 -0.8108 C 0 0 0 0 0 0 -3.7448 -1.1242 -0.0331 N 0 3 0 0 0 0 9.0261 1.5780 1.8501 H 0 0 0 0 0 0 9.1850 -0.1777 1.8560 H 0 0 0 0 0 0 9.4565 0.7273 0.3612 H 0 0 0 0 0 0 7.0312 2.6784 0.8288 H 0 0 0 0 0 0 4.6357 2.4637 0.2412 H 0 0 0 0 0 0 5.0114 -1.8422 0.3344 H 0 0 0 0 0 0 7.3982 -1.6210 0.9103 H 0 0 0 0 0 0 3.6073 -1.4466 -1.2166 H 0 0 0 0 0 0 1.5703 -1.7592 -2.2743 H 0 0 0 0 0 0 1.1283 -0.1354 -1.8115 H 0 0 0 0 0 0 0.9266 -2.6743 -0.1080 H 0 0 0 0 0 0 0.7023 -1.1004 0.5938 H 0 0 0 0 0 0 -1.0062 -2.1593 -1.6932 H 0 0 0 0 0 0 -1.3170 0.2596 0.1588 H 0 0 0 0 0 0 -1.0358 0.3175 -1.5557 H 0 0 0 0 0 0 -3.2269 -0.6837 -2.0452 H 0 0 0 0 0 0 -3.4012 0.7299 -1.0278 H 0 0 0 0 0 0 -3.4166 -3.0132 -0.9413 H 0 0 0 0 0 0 -3.7362 -3.0868 0.7794 H 0 0 0 0 0 0 -1.3474 -3.5581 0.2996 H 0 0 0 0 0 0 -1.5270 -2.1545 1.3157 H 0 0 0 0 0 0 -5.5246 -1.3583 -1.1806 H 0 0 0 0 0 0 -5.6846 -1.8139 0.5000 H 0 0 0 0 0 0 -5.6056 -0.0233 2.3502 H 0 0 0 0 0 0 -6.4597 2.2219 2.9368 H 0 0 0 0 0 0 -7.1290 3.8142 1.1530 H 0 0 0 0 0 0 -6.9524 3.1586 -1.2360 H 0 0 0 0 0 0 -6.0988 0.9210 -1.8565 H 0 0 0 0 0 0 -3.5468 -0.7050 0.8654 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ZINC03814259 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 36.9206 > 6.48326e-05 > 1 $$$$ ZINC03814222 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.3581 2.0202 -0.0194 C 0 0 0 0 0 0 3.0646 0.6409 -0.4304 N 0 0 0 0 0 0 1.6706 0.3821 -0.8238 C 0 0 0 0 0 0 0.8697 -0.2585 0.3281 C 0 0 0 0 0 0 -0.5220 -0.7716 -0.0919 C 0 0 0 0 0 0 -1.4947 0.3622 -0.4673 C 0 0 0 0 0 0 -2.8835 -0.1847 -0.8455 C 0 0 0 0 0 0 -2.5446 -2.1453 0.6116 C 0 0 0 0 0 0 -1.1558 -1.6254 1.0205 C 0 0 0 0 0 0 -4.8365 -1.4920 -0.0294 C 0 0 0 0 0 0 -5.8182 -0.3369 0.0131 C 0 0 0 0 0 0 -6.2421 0.1841 1.2557 C 0 0 0 0 0 0 -7.1392 1.2686 1.2969 C 0 0 0 0 0 0 -7.6182 1.8337 0.1001 C 0 0 0 0 0 0 -7.2054 1.3115 -1.1401 C 0 0 0 0 0 0 -6.3089 0.2267 -1.1854 C 0 0 0 0 0 0 3.9933 -0.3491 -0.5069 C 0 0 0 0 0 0 3.7309 -1.4582 -0.9737 O 0 0 0 0 0 0 5.3884 -0.0824 -0.0108 C 0 0 0 0 0 0 6.4881 -0.3475 -0.8559 C 0 0 0 0 0 0 7.8047 -0.1298 -0.4042 C 0 0 0 0 0 0 8.0317 0.3390 0.9036 C 0 0 0 0 0 0 6.9431 0.5794 1.7632 C 0 0 0 0 0 0 5.6265 0.3614 1.3112 C 0 0 0 0 0 0 -3.4527 -1.0273 0.2430 N 0 3 0 0 0 0 3.3194 2.1108 1.0661 H 0 0 0 0 0 0 4.3461 2.3414 -0.3542 H 0 0 0 0 0 0 2.6508 2.7388 -0.4325 H 0 0 0 0 0 0 1.6525 -0.2696 -1.7002 H 0 0 0 0 0 0 1.1889 1.3025 -1.1520 H 0 0 0 0 0 0 1.4426 -1.1033 0.7158 H 0 0 0 0 0 0 0.7851 0.4478 1.1557 H 0 0 0 0 0 0 -0.3840 -1.4132 -0.9653 H 0 0 0 0 0 0 -1.5836 1.0684 0.3604 H 0 0 0 0 0 0 -1.1009 0.9343 -1.3088 H 0 0 0 0 0 0 -2.8152 -0.7680 -1.7659 H 0 0 0 0 0 0 -3.5410 0.6592 -1.0596 H 0 0 0 0 0 0 -2.4506 -2.8369 -0.2283 H 0 0 0 0 0 0 -2.9694 -2.7152 1.4401 H 0 0 0 0 0 0 -0.5069 -2.4733 1.2502 H 0 0 0 0 0 0 -1.2283 -1.0454 1.9425 H 0 0 0 0 0 0 -4.8879 -2.0049 -0.9920 H 0 0 0 0 0 0 -5.1479 -2.2187 0.7236 H 0 0 0 0 0 0 -5.8988 -0.2416 2.1883 H 0 0 0 0 0 0 -7.4706 1.6668 2.2465 H 0 0 0 0 0 0 -8.3119 2.6630 0.1332 H 0 0 0 0 0 0 -7.5859 1.7426 -2.0563 H 0 0 0 0 0 0 -6.0119 -0.1641 -2.1489 H 0 0 0 0 0 0 6.3210 -0.7205 -1.8570 H 0 0 0 0 0 0 8.6410 -0.3290 -1.0592 H 0 0 0 0 0 0 9.0422 0.5022 1.2508 H 0 0 0 0 0 0 7.1209 0.9229 2.7724 H 0 0 0 0 0 0 4.8020 0.5280 1.9883 H 0 0 0 0 0 0 -3.5276 -0.4300 1.0548 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 17 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 31 1 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 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 25 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ZINC03814222 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 64.1018 > 6.67419e-05 > 1 $$$$ ZINC03814264 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.1916 2.7385 1.0439 C 0 0 0 0 0 0 -7.1128 2.3973 -0.3193 C 0 0 0 0 0 0 -6.6028 1.1425 -0.7040 C 0 0 0 0 0 0 -6.1652 0.2251 0.2767 C 0 0 0 0 0 0 -6.2547 0.5677 1.6441 C 0 0 0 0 0 0 -6.7656 1.8233 2.0248 C 0 0 0 0 0 0 -5.5956 -1.1195 -0.1322 C 0 0 0 0 0 0 -3.5526 -2.5024 -0.0324 C 0 0 0 0 0 0 -2.0364 -2.4857 0.2282 C 0 0 0 0 0 0 -1.2839 -1.6076 -0.7900 C 0 0 0 0 0 0 -1.9250 -0.2034 -0.8061 C 0 0 0 0 0 0 -3.4447 -0.2594 -1.0399 C 0 0 0 0 0 0 0.2203 -1.5552 -0.4510 C 0 0 0 0 0 0 1.1038 -0.9245 -1.5480 C 0 0 0 0 0 0 2.4683 -0.7188 -1.0793 N 0 0 0 0 0 0 2.8425 0.2845 -0.2741 C 0 0 0 0 0 0 2.0505 1.1252 0.1499 O 0 0 0 0 0 0 4.3102 0.3640 0.0290 C 0 0 0 0 0 0 4.9172 1.6234 0.2268 C 0 0 0 0 0 0 6.2911 1.7174 0.5266 C 0 0 0 0 0 0 7.0729 0.5486 0.6426 C 0 0 0 0 0 0 6.4670 -0.7136 0.4618 C 0 0 0 0 0 0 5.0934 -0.8066 0.1620 C 0 0 0 0 0 0 8.5170 0.6515 0.9596 C 0 0 0 0 0 0 9.2647 -0.3186 1.0744 O 0 0 0 0 0 0 -4.1140 -1.1261 -0.0320 N 0 3 0 0 0 0 -7.5884 3.7008 1.3381 H 0 0 0 0 0 0 -7.4513 3.1008 -1.0680 H 0 0 0 0 0 0 -6.5584 0.8986 -1.7565 H 0 0 0 0 0 0 -5.9455 -0.1227 2.4164 H 0 0 0 0 0 0 -6.8398 2.0878 3.0711 H 0 0 0 0 0 0 -5.9139 -1.3798 -1.1436 H 0 0 0 0 0 0 -6.0237 -1.8747 0.5298 H 0 0 0 0 0 0 -3.7624 -2.9870 -0.9881 H 0 0 0 0 0 0 -4.0386 -3.1045 0.7376 H 0 0 0 0 0 0 -1.6516 -3.5068 0.1913 H 0 0 0 0 0 0 -1.8398 -2.1298 1.2416 H 0 0 0 0 0 0 -1.3949 -2.0581 -1.7785 H 0 0 0 0 0 0 -1.7149 0.3120 0.1335 H 0 0 0 0 0 0 -1.4763 0.4131 -1.5859 H 0 0 0 0 0 0 -3.6549 -0.6294 -2.0452 H 0 0 0 0 0 0 -3.8383 0.7570 -0.9927 H 0 0 0 0 0 0 0.5885 -2.5648 -0.2603 H 0 0 0 0 0 0 0.3512 -1.0136 0.4878 H 0 0 0 0 0 0 0.7070 0.0368 -1.8767 H 0 0 0 0 0 0 1.1274 -1.5651 -2.4303 H 0 0 0 0 0 0 3.2005 -1.3171 -1.4312 H 0 0 0 0 0 0 4.3241 2.5243 0.1471 H 0 0 0 0 0 0 6.7372 2.6919 0.6700 H 0 0 0 0 0 0 7.0576 -1.6149 0.5604 H 0 0 0 0 0 0 4.6510 -1.7855 0.0494 H 0 0 0 0 0 0 8.8795 1.6718 1.0867 H 0 0 0 0 0 0 -3.9058 -0.7217 0.8709 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 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 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 13 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 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 26 53 1 0 0 0 M CHG 1 26 1 M END > ZINC03814264 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 44.4053 > 6.55656e-05 > 1 $$$$ ZINC03814255 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.4716 -2.1989 -1.7133 C 0 0 0 0 0 0 6.9058 -1.3171 -0.6181 C 0 0 0 0 0 0 7.3021 -1.5175 0.7192 C 0 0 0 0 0 0 6.7942 -0.6910 1.7386 C 0 0 0 0 0 0 5.8837 0.3360 1.4266 C 0 0 0 0 0 0 5.4766 0.5368 0.0897 C 0 0 0 0 0 0 5.9963 -0.2873 -0.9323 C 0 0 0 0 0 0 4.4785 1.6285 -0.2421 C 0 0 0 0 0 0 2.1626 2.3646 0.1885 C 0 0 0 0 0 0 0.7749 1.9259 0.6865 C 0 0 0 0 0 0 0.1797 0.8192 -0.2018 C 0 0 0 0 0 0 1.1797 -0.3497 -0.2813 C 0 0 0 0 0 0 2.5664 0.1221 -0.7559 C 0 0 0 0 0 0 -1.2114 0.3897 0.3055 C 0 0 0 0 0 0 -1.9762 -0.5238 -0.6738 C 0 0 0 0 0 0 -3.3733 -0.7130 -0.2527 N 0 0 0 0 0 0 -3.6501 -1.9603 0.4719 C 0 0 0 0 0 0 -4.3181 0.2086 -0.5788 C 0 0 0 0 0 0 -4.0665 1.1796 -1.2933 O 0 0 0 0 0 0 -5.7182 0.0364 -0.0558 C 0 0 0 0 0 0 -6.8046 0.0664 -0.9574 C 0 0 0 0 0 0 -8.1262 -0.0671 -0.4880 C 0 0 0 0 0 0 -8.3721 -0.2147 0.8903 C 0 0 0 0 0 0 -7.2976 -0.2176 1.7998 C 0 0 0 0 0 0 -5.9760 -0.0838 1.3300 C 0 0 0 0 0 0 3.0977 1.2114 0.1103 N 0 3 0 0 0 0 8.4198 -1.7951 -2.0699 H 0 0 0 0 0 0 7.6506 -3.2099 -1.3450 H 0 0 0 0 0 0 6.7887 -2.2682 -2.5605 H 0 0 0 0 0 0 8.0069 -2.2997 0.9675 H 0 0 0 0 0 0 7.1142 -0.8447 2.7603 H 0 0 0 0 0 0 5.5174 0.9660 2.2251 H 0 0 0 0 0 0 5.7078 -0.1356 -1.9634 H 0 0 0 0 0 0 4.7620 2.5191 0.3222 H 0 0 0 0 0 0 4.5416 1.8995 -1.2979 H 0 0 0 0 0 0 2.5601 3.1236 0.8649 H 0 0 0 0 0 0 2.0742 2.8353 -0.7929 H 0 0 0 0 0 0 0.8383 1.5825 1.7208 H 0 0 0 0 0 0 0.1066 2.7896 0.6979 H 0 0 0 0 0 0 0.0489 1.2322 -1.2046 H 0 0 0 0 0 0 1.2637 -0.8373 0.6918 H 0 0 0 0 0 0 0.8138 -1.1136 -0.9691 H 0 0 0 0 0 0 2.5076 0.4686 -1.7896 H 0 0 0 0 0 0 3.2427 -0.7340 -0.7523 H 0 0 0 0 0 0 -1.1318 -0.0976 1.2786 H 0 0 0 0 0 0 -1.8073 1.2895 0.4715 H 0 0 0 0 0 0 -1.9512 -0.0988 -1.6797 H 0 0 0 0 0 0 -1.4714 -1.4849 -0.7657 H 0 0 0 0 0 0 -3.6329 -1.7878 1.5479 H 0 0 0 0 0 0 -4.6246 -2.3749 0.2076 H 0 0 0 0 0 0 -2.9209 -2.7404 0.2545 H 0 0 0 0 0 0 -6.6233 0.1930 -2.0158 H 0 0 0 0 0 0 -8.9520 -0.0494 -1.1850 H 0 0 0 0 0 0 -9.3865 -0.3132 1.2501 H 0 0 0 0 0 0 -7.4903 -0.3138 2.8589 H 0 0 0 0 0 0 -5.1630 -0.0648 2.0405 H 0 0 0 0 0 0 3.1671 0.8249 1.0415 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 26 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 26 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 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 26 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M CHG 1 26 1 M END > ZINC03814255 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 61.1926 > 7.46092e-05 > 1 $$$$ ZINC03814254 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.6168 -0.0581 2.3960 C 0 0 0 0 0 0 6.0365 -0.3977 0.9738 C 0 0 0 0 0 0 6.9223 -1.4783 0.7749 C 0 0 0 0 0 0 7.3606 -1.8164 -0.5181 C 0 0 0 0 0 0 6.9212 -1.0720 -1.6262 C 0 0 0 0 0 0 6.0373 0.0062 -1.4408 C 0 0 0 0 0 0 5.5823 0.3464 -0.1469 C 0 0 0 0 0 0 4.6033 1.4984 0.0065 C 0 0 0 0 0 0 2.3267 2.0154 0.8110 C 0 0 0 0 0 0 0.9490 1.4205 1.1491 C 0 0 0 0 0 0 0.2875 0.7883 -0.0882 C 0 0 0 0 0 0 1.2506 -0.2494 -0.6954 C 0 0 0 0 0 0 2.6290 0.3660 -0.9983 C 0 0 0 0 0 0 -1.0927 0.1975 0.2624 C 0 0 0 0 0 0 -1.9234 -0.2165 -0.9693 C 0 0 0 0 0 0 -3.3061 -0.5545 -0.5965 N 0 0 0 0 0 0 -3.5876 -1.9889 -0.4521 C 0 0 0 0 0 0 -4.2371 0.4263 -0.4558 C 0 0 0 0 0 0 -3.9882 1.6061 -0.7064 O 0 0 0 0 0 0 -5.6181 0.0608 0.0163 C 0 0 0 0 0 0 -6.7406 0.4778 -0.7322 C 0 0 0 0 0 0 -8.0442 0.1695 -0.2963 C 0 0 0 0 0 0 -8.2355 -0.5445 0.9018 C 0 0 0 0 0 0 -7.1238 -0.9402 1.6695 C 0 0 0 0 0 0 -5.8201 -0.6314 1.2334 C 0 0 0 0 0 0 3.2241 0.9912 0.2153 N 0 3 0 0 0 0 5.9210 0.9555 2.6595 H 0 0 0 0 0 0 4.5406 -0.1552 2.5318 H 0 0 0 0 0 0 6.0933 -0.7280 3.1141 H 0 0 0 0 0 0 7.2852 -2.0558 1.6145 H 0 0 0 0 0 0 8.0448 -2.6422 -0.6584 H 0 0 0 0 0 0 7.2703 -1.3280 -2.6174 H 0 0 0 0 0 0 5.7187 0.5673 -2.3084 H 0 0 0 0 0 0 4.9229 2.1123 0.8497 H 0 0 0 0 0 0 4.6392 2.1517 -0.8675 H 0 0 0 0 0 0 2.7729 2.4198 1.7215 H 0 0 0 0 0 0 2.2119 2.8528 0.1195 H 0 0 0 0 0 0 1.0455 0.6774 1.9429 H 0 0 0 0 0 0 0.3059 2.2065 1.5507 H 0 0 0 0 0 0 0.1267 1.5823 -0.8211 H 0 0 0 0 0 0 1.3612 -1.0985 -0.0184 H 0 0 0 0 0 0 0.8356 -0.6545 -1.6196 H 0 0 0 0 0 0 2.5376 1.1118 -1.7904 H 0 0 0 0 0 0 3.2820 -0.4188 -1.3826 H 0 0 0 0 0 0 -0.9862 -0.6527 0.9380 H 0 0 0 0 0 0 -1.6553 0.9503 0.8182 H 0 0 0 0 0 0 -1.9299 0.5907 -1.7052 H 0 0 0 0 0 0 -1.4495 -1.0542 -1.4798 H 0 0 0 0 0 0 -3.5189 -2.2873 0.5939 H 0 0 0 0 0 0 -4.5843 -2.2450 -0.8158 H 0 0 0 0 0 0 -2.8917 -2.6100 -1.0154 H 0 0 0 0 0 0 -6.6008 1.0381 -1.6464 H 0 0 0 0 0 0 -8.8981 0.4867 -0.8780 H 0 0 0 0 0 0 -9.2361 -0.7774 1.2376 H 0 0 0 0 0 0 -7.2740 -1.4732 2.5976 H 0 0 0 0 0 0 -4.9774 -0.9211 1.8434 H 0 0 0 0 0 0 3.3213 0.2500 0.8951 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 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 1 0 0 0 8 26 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 26 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 12 1 0 0 0 11 14 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 26 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M CHG 1 26 1 M END > ZINC03814254 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 63.4203 > 6.92036e-05 > 1 $$$$ ZINC03814252 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.6823 2.5538 0.9050 C 0 0 0 0 0 0 3.3102 1.9188 -0.3471 C 0 0 0 0 0 0 2.9674 0.4917 -0.4872 N 0 0 0 0 0 0 1.5683 0.2302 -0.8675 C 0 0 0 0 0 0 0.7630 -0.4133 0.2831 C 0 0 0 0 0 0 -0.6389 -0.8987 -0.1347 C 0 0 0 0 0 0 -1.5985 0.2565 -0.4775 C 0 0 0 0 0 0 -2.9995 -0.2621 -0.8505 C 0 0 0 0 0 0 -2.6744 -2.2562 0.5636 C 0 0 0 0 0 0 -1.2738 -1.7652 0.9673 C 0 0 0 0 0 0 -4.9632 -1.5553 -0.0370 C 0 0 0 0 0 0 -5.9261 -0.3861 0.0392 C 0 0 0 0 0 0 -6.3269 0.1176 1.2964 C 0 0 0 0 0 0 -7.2064 1.2149 1.3690 C 0 0 0 0 0 0 -7.6906 1.8100 0.1889 C 0 0 0 0 0 0 -7.3009 1.3051 -1.0658 C 0 0 0 0 0 0 -6.4221 0.2077 -1.1424 C 0 0 0 0 0 0 3.8607 -0.5356 -0.4565 C 0 0 0 0 0 0 3.5546 -1.6781 -0.8014 O 0 0 0 0 0 0 5.2655 -0.2793 0.0148 C 0 0 0 0 0 0 5.5203 0.2760 1.2902 C 0 0 0 0 0 0 6.8442 0.4856 1.7241 C 0 0 0 0 0 0 7.9227 0.1254 0.8939 C 0 0 0 0 0 0 7.6776 -0.4543 -0.3654 C 0 0 0 0 0 0 6.3536 -0.6633 -0.7991 C 0 0 0 0 0 0 -3.5692 -1.1173 0.2279 N 0 3 0 0 0 0 1.5938 2.5505 0.8571 H 0 0 0 0 0 0 2.9794 2.0343 1.8154 H 0 0 0 0 0 0 2.9981 3.5930 1.0049 H 0 0 0 0 0 0 4.3867 2.0909 -0.3400 H 0 0 0 0 0 0 2.9648 2.4515 -1.2342 H 0 0 0 0 0 0 1.5517 -0.4181 -1.7463 H 0 0 0 0 0 0 1.0872 1.1550 -1.1853 H 0 0 0 0 0 0 1.3210 -1.2725 0.6600 H 0 0 0 0 0 0 0.6922 0.2808 1.1215 H 0 0 0 0 0 0 -0.5179 -1.5247 -1.0217 H 0 0 0 0 0 0 -1.6677 0.9477 0.3645 H 0 0 0 0 0 0 -1.2053 0.8390 -1.3121 H 0 0 0 0 0 0 -2.9502 -0.8283 -1.7827 H 0 0 0 0 0 0 -3.6465 0.5954 -1.0406 H 0 0 0 0 0 0 -2.6000 -2.9319 -0.2910 H 0 0 0 0 0 0 -3.0986 -2.8363 1.3852 H 0 0 0 0 0 0 -0.6353 -2.6271 1.1729 H 0 0 0 0 0 0 -1.3276 -1.2030 1.9015 H 0 0 0 0 0 0 -5.0336 -2.0485 -1.0086 H 0 0 0 0 0 0 -5.2772 -2.2914 0.7056 H 0 0 0 0 0 0 -5.9793 -0.3310 2.2166 H 0 0 0 0 0 0 -7.5203 1.6000 2.3299 H 0 0 0 0 0 0 -8.3708 2.6491 0.2462 H 0 0 0 0 0 0 -7.6854 1.7594 -1.9690 H 0 0 0 0 0 0 -6.1426 -0.1692 -2.1166 H 0 0 0 0 0 0 4.7025 0.5360 1.9446 H 0 0 0 0 0 0 7.0349 0.9150 2.6973 H 0 0 0 0 0 0 8.9387 0.2822 1.2275 H 0 0 0 0 0 0 8.5056 -0.7449 -0.9964 H 0 0 0 0 0 0 6.1718 -1.1211 -1.7616 H 0 0 0 0 0 0 -3.6252 -0.5353 1.0522 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 3 18 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 26 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M CHG 1 26 1 M END > ZINC03814252 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 67.6451 > 0.000105039 > 1 $$$$ ZINC03814263 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 9.1153 -0.3032 1.3466 C 0 0 0 0 0 0 8.2641 0.8236 1.1978 O 0 0 0 0 0 0 6.9445 0.6058 0.8694 C 0 0 0 0 0 0 6.1260 1.7438 0.7352 C 0 0 0 0 0 0 4.7637 1.6183 0.4015 C 0 0 0 0 0 0 4.1952 0.3458 0.1837 C 0 0 0 0 0 0 5.0080 -0.8017 0.3328 C 0 0 0 0 0 0 6.3712 -0.6740 0.6681 C 0 0 0 0 0 0 2.7383 0.2303 -0.1575 C 0 0 0 0 0 0 1.9133 1.0462 0.2519 O 0 0 0 0 0 0 2.4103 -0.7750 -0.9805 N 0 0 0 0 0 0 1.0656 -0.9976 -1.4970 C 0 0 0 0 0 0 0.1474 -1.6334 -0.4311 C 0 0 0 0 0 0 -1.3502 -1.6488 -0.8018 C 0 0 0 0 0 0 -1.9628 -0.2316 -0.7947 C 0 0 0 0 0 0 -3.4785 -0.2497 -1.0575 C 0 0 0 0 0 0 -3.6513 -2.5137 -0.1087 C 0 0 0 0 0 0 -2.1400 -2.5359 0.1796 C 0 0 0 0 0 0 -5.6629 -1.0854 -0.2093 C 0 0 0 0 0 0 -6.2116 0.2605 0.2233 C 0 0 0 0 0 0 -6.3184 0.5708 1.5971 C 0 0 0 0 0 0 -6.8096 1.8273 2.0004 C 0 0 0 0 0 0 -7.1986 2.7754 1.0356 C 0 0 0 0 0 0 -7.1025 2.4665 -0.3343 C 0 0 0 0 0 0 -6.6122 1.2111 -0.7415 C 0 0 0 0 0 0 -4.1838 -1.1263 -0.0835 N 0 3 0 0 0 0 9.1879 -0.8734 0.4195 H 0 0 0 0 0 0 10.1188 0.0360 1.6036 H 0 0 0 0 0 0 8.7735 -0.9578 2.1493 H 0 0 0 0 0 0 6.5507 2.7246 0.8943 H 0 0 0 0 0 0 4.1531 2.5059 0.3111 H 0 0 0 0 0 0 4.5948 -1.7911 0.2052 H 0 0 0 0 0 0 6.9575 -1.5742 0.7716 H 0 0 0 0 0 0 3.1655 -1.3511 -1.3203 H 0 0 0 0 0 0 1.1261 -1.6400 -2.3761 H 0 0 0 0 0 0 0.6734 -0.0409 -1.8438 H 0 0 0 0 0 0 0.4934 -2.6530 -0.2527 H 0 0 0 0 0 0 0.2665 -1.1140 0.5216 H 0 0 0 0 0 0 -1.4498 -2.0725 -1.8033 H 0 0 0 0 0 0 -1.7600 0.2563 0.1611 H 0 0 0 0 0 0 -1.4877 0.3954 -1.5501 H 0 0 0 0 0 0 -3.6775 -0.5904 -2.0753 H 0 0 0 0 0 0 -3.8518 0.7735 -0.9922 H 0 0 0 0 0 0 -3.8533 -2.9697 -1.0800 H 0 0 0 0 0 0 -4.1640 -3.1244 0.6369 H 0 0 0 0 0 0 -1.7759 -3.5638 0.1240 H 0 0 0 0 0 0 -1.9554 -2.2096 1.2052 H 0 0 0 0 0 0 -5.9683 -1.3136 -1.2324 H 0 0 0 0 0 0 -6.1186 -1.8476 0.4258 H 0 0 0 0 0 0 -6.0375 -0.1449 2.3571 H 0 0 0 0 0 0 -6.8967 2.0673 3.0515 H 0 0 0 0 0 0 -7.5801 3.7385 1.3469 H 0 0 0 0 0 0 -7.4125 3.1956 -1.0707 H 0 0 0 0 0 0 -6.5538 0.9925 -1.7988 H 0 0 0 0 0 0 -3.9833 -0.7484 0.8326 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 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 26 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 M CHG 1 26 1 M END > ZINC03814263 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 39.8817 > 8.72431e-05 > 1 $$$$ ZINC03814267 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 8.9242 -0.5714 1.3011 C 0 0 0 0 0 0 8.0736 0.6810 1.1211 C 0 0 0 0 0 0 8.6046 1.7809 1.2614 O 0 0 0 0 0 0 6.6318 0.5020 0.7805 C 0 0 0 0 0 0 5.8189 1.6457 0.6153 C 0 0 0 0 0 0 4.4534 1.5163 0.2953 C 0 0 0 0 0 0 3.8760 0.2411 0.1226 C 0 0 0 0 0 0 4.6817 -0.9071 0.3018 C 0 0 0 0 0 0 6.0484 -0.7780 0.6235 C 0 0 0 0 0 0 2.4158 0.1255 -0.2039 C 0 0 0 0 0 0 1.5996 0.9589 0.1878 O 0 0 0 0 0 0 2.0740 -0.9005 -0.9953 N 0 0 0 0 0 0 0.7246 -1.1229 -1.4998 C 0 0 0 0 0 0 -0.1987 -1.7121 -0.4116 C 0 0 0 0 0 0 -1.6989 -1.7067 -0.7725 C 0 0 0 0 0 0 -2.2829 -0.2775 -0.7966 C 0 0 0 0 0 0 -3.8003 -0.2712 -1.0493 C 0 0 0 0 0 0 -4.0123 -2.5070 -0.0434 C 0 0 0 0 0 0 -2.4998 -2.5529 0.2357 C 0 0 0 0 0 0 -5.9954 -1.0410 -0.1670 C 0 0 0 0 0 0 -6.5137 0.3260 0.2359 C 0 0 0 0 0 0 -6.6050 0.6719 1.6022 C 0 0 0 0 0 0 -7.0679 1.9477 1.9776 C 0 0 0 0 0 0 -7.4441 2.8797 0.9922 C 0 0 0 0 0 0 -7.3634 2.5356 -0.3702 C 0 0 0 0 0 0 -6.9014 1.2608 -0.7495 C 0 0 0 0 0 0 -4.5166 -1.1089 -0.0494 N 0 3 0 0 0 0 8.5328 -1.1834 2.1130 H 0 0 0 0 0 0 8.9371 -1.1578 0.3830 H 0 0 0 0 0 0 9.9497 -0.2939 1.5449 H 0 0 0 0 0 0 6.2419 2.6339 0.7384 H 0 0 0 0 0 0 3.8463 2.4041 0.1807 H 0 0 0 0 0 0 4.2592 -1.8967 0.2081 H 0 0 0 0 0 0 6.6345 -1.6760 0.7528 H 0 0 0 0 0 0 2.8219 -1.4920 -1.3241 H 0 0 0 0 0 0 0.7736 -1.7938 -2.3581 H 0 0 0 0 0 0 0.3439 -0.1729 -1.8765 H 0 0 0 0 0 0 0.1282 -2.7333 -0.2084 H 0 0 0 0 0 0 -0.0633 -1.1705 0.5265 H 0 0 0 0 0 0 -1.8138 -2.1529 -1.7625 H 0 0 0 0 0 0 -2.0639 0.2295 0.1456 H 0 0 0 0 0 0 -1.8005 0.3211 -1.5701 H 0 0 0 0 0 0 -4.0132 -0.6328 -2.0571 H 0 0 0 0 0 0 -4.1524 0.7607 -1.0071 H 0 0 0 0 0 0 -4.2302 -2.9827 -1.0019 H 0 0 0 0 0 0 -4.5322 -3.0885 0.7203 H 0 0 0 0 0 0 -2.1570 -3.5891 0.2034 H 0 0 0 0 0 0 -2.3016 -2.2052 1.2516 H 0 0 0 0 0 0 -6.3123 -1.2879 -1.1822 H 0 0 0 0 0 0 -6.4621 -1.7779 0.4896 H 0 0 0 0 0 0 -6.3337 -0.0306 2.3778 H 0 0 0 0 0 0 -7.1432 2.2151 3.0231 H 0 0 0 0 0 0 -7.8038 3.8577 1.2822 H 0 0 0 0 0 0 -7.6634 3.2526 -1.1224 H 0 0 0 0 0 0 -6.8546 1.0153 -1.8015 H 0 0 0 0 0 0 -4.3023 -0.7125 0.8557 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 12 1 0 0 0 12 13 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 19 1 0 0 0 15 16 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 27 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 M CHG 1 27 1 M END > ZINC03814267 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 43.5985 > 6.2155e-05 > 1 $$$$ ZINC03814260 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.0104 0.8369 2.6366 C 0 0 0 0 0 0 5.8214 0.2770 3.1408 C 0 0 0 0 0 0 5.0028 -0.5090 2.3073 C 0 0 0 0 0 0 5.3712 -0.7344 0.9626 C 0 0 0 0 0 0 6.5695 -0.1782 0.4630 C 0 0 0 0 0 0 7.3854 0.6073 1.2995 C 0 0 0 0 0 0 4.4773 -1.5645 0.0615 C 0 0 0 0 0 0 3.6062 0.3272 -1.3050 C 0 0 0 0 0 0 2.3607 1.1902 -1.5730 C 0 0 0 0 0 0 1.1681 0.3683 -2.1041 C 0 0 0 0 0 0 0.9378 -0.8433 -1.1763 C 0 0 0 0 0 0 2.2145 -1.6543 -0.9171 C 0 0 0 0 0 0 -0.0816 1.2726 -2.2186 C 0 0 0 0 0 0 -1.3570 0.6031 -2.7868 C 0 0 0 0 0 0 -2.4721 0.7383 -1.8540 N 0 0 0 0 0 0 -2.7043 -0.0908 -0.8291 C 0 0 0 0 0 0 -2.0901 -1.1397 -0.6517 O 0 0 0 0 0 0 -3.7048 0.3925 0.1738 C 0 0 0 0 0 0 -4.9971 0.7742 -0.2548 C 0 0 0 0 0 0 -5.9700 1.1717 0.6821 C 0 0 0 0 0 0 -5.6607 1.1839 2.0543 C 0 0 0 0 0 0 -4.3745 0.8096 2.4883 C 0 0 0 0 0 0 -3.3832 0.4235 1.5586 C 0 0 0 0 0 0 -2.0323 0.0934 2.0536 N 0 3 0 0 0 0 -1.9424 -0.7094 2.9749 O 0 0 0 0 0 0 -1.0686 0.6766 1.5587 O 0 5 0 0 0 0 3.2890 -0.7886 -0.3732 N 0 3 0 0 0 0 7.6409 1.4359 3.2797 H 0 0 0 0 0 0 5.5444 0.4477 4.1724 H 0 0 0 0 0 0 4.1003 -0.9381 2.7204 H 0 0 0 0 0 0 6.8803 -0.3484 -0.5585 H 0 0 0 0 0 0 8.3055 1.0314 0.9208 H 0 0 0 0 0 0 4.1675 -2.4467 0.6252 H 0 0 0 0 0 0 5.0349 -1.9299 -0.8030 H 0 0 0 0 0 0 4.3852 0.9663 -0.8871 H 0 0 0 0 0 0 3.9978 -0.0710 -2.2430 H 0 0 0 0 0 0 2.0745 1.7015 -0.6515 H 0 0 0 0 0 0 2.6119 1.9795 -2.2843 H 0 0 0 0 0 0 1.4173 -0.0017 -3.1007 H 0 0 0 0 0 0 0.5189 -0.5095 -0.2258 H 0 0 0 0 0 0 0.1999 -1.5157 -1.6134 H 0 0 0 0 0 0 2.5505 -2.1318 -1.8397 H 0 0 0 0 0 0 1.9844 -2.4566 -0.2133 H 0 0 0 0 0 0 -0.2921 1.7097 -1.2402 H 0 0 0 0 0 0 0.1607 2.1249 -2.8560 H 0 0 0 0 0 0 -1.6416 1.0893 -3.7209 H 0 0 0 0 0 0 -1.1962 -0.4452 -3.0430 H 0 0 0 0 0 0 -3.0389 1.5717 -1.9100 H 0 0 0 0 0 0 -5.2590 0.7375 -1.3031 H 0 0 0 0 0 0 -6.9604 1.4528 0.3506 H 0 0 0 0 0 0 -6.4105 1.4798 2.7750 H 0 0 0 0 0 0 -4.1383 0.8268 3.5430 H 0 0 0 0 0 0 2.9206 -0.3659 0.4685 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 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 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 53 1 0 0 0 M CHG 3 24 1 26 -1 27 1 M END > ZINC03814260 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 33.2751 > 7.95612e-05 > 1 $$$$ ZINC03814261 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.1160 -3.1826 0.9383 C 0 0 0 0 0 0 7.0263 -2.8597 -0.4287 C 0 0 0 0 0 0 6.6645 -1.5576 -0.8236 C 0 0 0 0 0 0 6.3863 -0.5737 0.1508 C 0 0 0 0 0 0 6.4866 -0.8992 1.5216 C 0 0 0 0 0 0 6.8492 -2.2024 1.9125 C 0 0 0 0 0 0 5.9753 0.8245 -0.2682 C 0 0 0 0 0 0 4.1287 2.4575 -0.1240 C 0 0 0 0 0 0 2.6339 2.6385 0.1930 C 0 0 0 0 0 0 1.7360 1.8451 -0.7757 C 0 0 0 0 0 0 2.1947 0.3707 -0.7833 C 0 0 0 0 0 0 3.6986 0.2288 -1.0750 C 0 0 0 0 0 0 0.2518 1.9879 -0.3782 C 0 0 0 0 0 0 -0.7472 1.4585 -1.4297 C 0 0 0 0 0 0 -2.1008 1.3803 -0.8935 N 0 0 0 0 0 0 -2.5201 0.4144 -0.0649 C 0 0 0 0 0 0 -1.7793 -0.4806 0.3384 O 0 0 0 0 0 0 -3.9771 0.4409 0.2915 C 0 0 0 0 0 0 -4.6738 1.6621 0.4421 C 0 0 0 0 0 0 -6.0367 1.6603 0.7958 C 0 0 0 0 0 0 -6.7089 0.4415 1.0102 C 0 0 0 0 0 0 -6.0266 -0.7903 0.8807 C 0 0 0 0 0 0 -4.6579 -0.7746 0.5245 C 0 0 0 0 0 0 -6.7292 -2.0694 1.1143 N 0 3 0 0 0 0 -7.9111 -2.0288 1.4404 O 0 0 0 0 0 0 -6.0979 -3.1112 0.9684 O 0 5 0 0 0 0 4.5116 1.0213 -0.1129 N 0 3 0 0 0 0 7.3990 -4.1821 1.2401 H 0 0 0 0 0 0 7.2426 -3.6146 -1.1726 H 0 0 0 0 0 0 6.6090 -1.3299 -1.8792 H 0 0 0 0 0 0 6.2986 -0.1608 2.2885 H 0 0 0 0 0 0 6.9311 -2.4546 2.9613 H 0 0 0 0 0 0 6.2834 1.0233 -1.2966 H 0 0 0 0 0 0 6.5216 1.5314 0.3594 H 0 0 0 0 0 0 4.3599 2.8941 -1.0978 H 0 0 0 0 0 0 4.7172 3.0068 0.6132 H 0 0 0 0 0 0 2.3801 3.6996 0.1472 H 0 0 0 0 0 0 2.4348 2.3289 1.2210 H 0 0 0 0 0 0 1.8626 2.2601 -1.7778 H 0 0 0 0 0 0 1.9593 -0.0968 0.1751 H 0 0 0 0 0 0 1.6417 -0.1992 -1.5309 H 0 0 0 0 0 0 3.9136 0.5507 -2.0958 H 0 0 0 0 0 0 3.9622 -0.8285 -1.0192 H 0 0 0 0 0 0 0.0202 3.0378 -0.1911 H 0 0 0 0 0 0 0.0948 1.4800 0.5752 H 0 0 0 0 0 0 -0.4657 0.4664 -1.7844 H 0 0 0 0 0 0 -0.7513 2.1065 -2.3069 H 0 0 0 0 0 0 -2.7934 2.0342 -1.2257 H 0 0 0 0 0 0 -4.1712 2.6083 0.3024 H 0 0 0 0 0 0 -6.5693 2.5941 0.9105 H 0 0 0 0 0 0 -7.7549 0.4525 1.2833 H 0 0 0 0 0 0 -4.1212 -1.7089 0.4285 H 0 0 0 0 0 0 4.2904 0.6625 0.8060 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 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 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 53 1 0 0 0 M CHG 3 24 1 26 -1 27 1 M END > ZINC03814261 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 44.3753 > 8.81261e-05 > 1 $$$$ ZINC03814262 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.5603 -2.8715 0.9134 C 0 0 0 0 0 0 -7.1479 -1.9994 1.9383 C 0 0 0 0 0 0 -6.6635 -0.7160 1.6205 C 0 0 0 0 0 0 -6.5870 -0.3024 0.2722 C 0 0 0 0 0 0 -7.0110 -1.1769 -0.7526 C 0 0 0 0 0 0 -7.4944 -2.4596 -0.4309 C 0 0 0 0 0 0 -6.0457 1.0724 -0.0693 C 0 0 0 0 0 0 -4.0295 2.4883 0.0939 C 0 0 0 0 0 0 -2.5117 2.4883 0.3468 C 0 0 0 0 0 0 -1.7473 1.6790 -0.7184 C 0 0 0 0 0 0 -2.3610 0.2649 -0.8036 C 0 0 0 0 0 0 -3.8828 0.3026 -1.0280 C 0 0 0 0 0 0 -0.2402 1.6392 -0.3896 C 0 0 0 0 0 0 0.6491 1.0840 -1.5226 C 0 0 0 0 0 0 2.0199 0.8741 -1.0726 N 0 0 0 0 0 0 2.4104 -0.1648 -0.3218 C 0 0 0 0 0 0 1.6295 -1.0307 0.0694 O 0 0 0 0 0 0 3.8825 -0.2523 -0.0390 C 0 0 0 0 0 0 4.6648 0.9114 0.1439 C 0 0 0 0 0 0 6.0418 0.8061 0.4275 C 0 0 0 0 0 0 6.6625 -0.4596 0.5435 C 0 0 0 0 0 0 5.8724 -1.6198 0.3745 C 0 0 0 0 0 0 4.4955 -1.5168 0.0915 C 0 0 0 0 0 0 8.1061 -0.5666 0.8414 N 0 3 0 0 0 0 8.5962 -1.6871 0.9350 O 0 0 0 0 0 0 8.7451 0.4716 0.9791 O 0 5 0 0 0 0 -4.5641 1.1031 0.0257 N 0 3 0 0 0 0 -7.9368 -3.8553 1.1593 H 0 0 0 0 0 0 -7.2122 -2.3184 2.9700 H 0 0 0 0 0 0 -6.3646 -0.0600 2.4262 H 0 0 0 0 0 0 -6.9763 -0.8787 -1.7914 H 0 0 0 0 0 0 -7.8225 -3.1305 -1.2133 H 0 0 0 0 0 0 -6.4854 1.7842 0.6321 H 0 0 0 0 0 0 -6.3739 1.3778 -1.0649 H 0 0 0 0 0 0 -4.5232 3.0402 0.8959 H 0 0 0 0 0 0 -4.2537 3.0173 -0.8346 H 0 0 0 0 0 0 -2.3030 2.0847 1.3398 H 0 0 0 0 0 0 -2.1473 3.5175 0.3612 H 0 0 0 0 0 0 -1.8728 2.1772 -1.6820 H 0 0 0 0 0 0 -1.9046 -0.3021 -1.6158 H 0 0 0 0 0 0 -2.1361 -0.2935 0.1075 H 0 0 0 0 0 0 -4.2561 -0.7226 -1.0313 H 0 0 0 0 0 0 -4.1054 0.7191 -2.0122 H 0 0 0 0 0 0 -0.0939 1.0525 0.5193 H 0 0 0 0 0 0 0.1090 2.6447 -0.1483 H 0 0 0 0 0 0 0.2660 0.1360 -1.9023 H 0 0 0 0 0 0 0.6575 1.7722 -2.3685 H 0 0 0 0 0 0 2.7405 1.4968 -1.4051 H 0 0 0 0 0 0 4.2189 1.8935 0.0831 H 0 0 0 0 0 0 6.6270 1.7048 0.5643 H 0 0 0 0 0 0 6.3234 -2.5980 0.4662 H 0 0 0 0 0 0 3.9062 -2.4163 -0.0262 H 0 0 0 0 0 0 -4.3442 0.6569 0.9058 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 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 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 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 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 24 25 2 0 0 0 24 26 1 0 0 0 27 53 1 0 0 0 M CHG 3 24 1 26 -1 27 1 M END > ZINC03814262 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 48.9107 > 8.26664e-05 > 1 $$$$ ZINC03814256 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.9612 1.4278 1.7942 C 0 0 0 0 0 0 -4.2332 0.3170 1.1674 N 0 0 0 0 0 0 -2.9352 -0.0134 1.7754 C 0 0 0 0 0 0 -1.7631 0.5302 0.9309 C 0 0 0 0 0 0 -0.3764 0.0129 1.3642 C 0 0 0 0 0 0 0.7413 0.8056 0.6611 C 0 0 0 0 0 0 2.1403 0.2677 1.0092 C 0 0 0 0 0 0 1.2210 -1.9813 1.3932 C 0 0 0 0 0 0 -0.1952 -1.4880 1.0531 C 0 0 0 0 0 0 3.6221 -1.7297 0.8807 C 0 0 0 0 0 0 4.5984 -1.1766 -0.1431 C 0 0 0 0 0 0 4.6288 -1.7046 -1.4514 C 0 0 0 0 0 0 5.5323 -1.1869 -2.3986 C 0 0 0 0 0 0 6.4085 -0.1425 -2.0445 C 0 0 0 0 0 0 6.3965 0.3958 -0.7375 C 0 0 0 0 0 0 5.4858 -0.1347 0.2077 C 0 0 0 0 0 0 7.3108 1.4952 -0.3637 N 0 3 0 0 0 0 8.1241 1.8809 -1.1947 O 0 0 0 0 0 0 7.1940 1.9737 0.7601 O 0 5 0 0 0 0 -4.7072 -0.4263 0.1323 C 0 0 0 0 0 0 -4.1178 -1.4295 -0.2755 O 0 0 0 0 0 0 -5.9899 -0.0152 -0.5376 C 0 0 0 0 0 0 -7.0230 -0.9640 -0.7010 C 0 0 0 0 0 0 -8.2226 -0.6090 -1.3489 C 0 0 0 0 0 0 -8.3911 0.6943 -1.8537 C 0 0 0 0 0 0 -7.3561 1.6392 -1.7202 C 0 0 0 0 0 0 -6.1565 1.2839 -1.0724 C 0 0 0 0 0 0 2.2549 -1.1814 0.6861 N 0 3 0 0 0 0 -4.7599 2.3606 1.2675 H 0 0 0 0 0 0 -6.0397 1.2603 1.7931 H 0 0 0 0 0 0 -4.6802 1.5730 2.8372 H 0 0 0 0 0 0 -2.8731 -1.0960 1.8894 H 0 0 0 0 0 0 -2.8632 0.3762 2.7911 H 0 0 0 0 0 0 -1.7845 1.6200 0.9887 H 0 0 0 0 0 0 -1.9178 0.2895 -0.1225 H 0 0 0 0 0 0 -0.2774 0.1653 2.4410 H 0 0 0 0 0 0 0.6792 1.8592 0.9412 H 0 0 0 0 0 0 0.5938 0.7762 -0.4203 H 0 0 0 0 0 0 2.3505 0.4299 2.0683 H 0 0 0 0 0 0 2.8798 0.8446 0.4524 H 0 0 0 0 0 0 1.3055 -3.0335 1.1148 H 0 0 0 0 0 0 1.3850 -1.9285 2.4715 H 0 0 0 0 0 0 -0.9142 -2.0850 1.6154 H 0 0 0 0 0 0 -0.4135 -1.6789 0.0004 H 0 0 0 0 0 0 3.6107 -2.8162 0.7728 H 0 0 0 0 0 0 3.9745 -1.5270 1.8942 H 0 0 0 0 0 0 3.9757 -2.5157 -1.7442 H 0 0 0 0 0 0 5.5627 -1.5931 -3.4011 H 0 0 0 0 0 0 7.0990 0.2452 -2.7818 H 0 0 0 0 0 0 5.4812 0.2683 1.2113 H 0 0 0 0 0 0 -6.8954 -1.9702 -0.3265 H 0 0 0 0 0 0 -9.0119 -1.3384 -1.4638 H 0 0 0 0 0 0 -9.3105 0.9653 -2.3531 H 0 0 0 0 0 0 -7.4819 2.6345 -2.1223 H 0 0 0 0 0 0 -5.3630 2.0125 -0.9957 H 0 0 0 0 0 0 2.0626 -1.2713 -0.3023 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 20 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 34 1 0 0 0 4 35 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 28 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 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 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 M CHG 3 17 1 19 -1 28 1 M END > ZINC03814256 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 74.8332 > 9.10302e-05 > 1 $$$$ ZINC03814292 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.3244 -0.1255 1.1619 C 0 0 0 0 0 0 6.7017 -1.3608 0.9022 C 0 0 0 0 0 0 5.5759 -1.4195 0.0587 C 0 0 0 0 0 0 5.0662 -0.2387 -0.5251 C 0 0 0 0 0 0 5.6995 0.9976 -0.2694 C 0 0 0 0 0 0 6.8256 1.0522 0.5743 C 0 0 0 0 0 0 3.8416 -0.2928 -1.4182 C 0 0 0 0 0 0 1.5207 0.5191 -1.6185 C 0 0 0 0 0 0 0.3191 1.1081 -0.8596 C 0 0 0 0 0 0 -0.1801 0.1358 0.2254 C 0 0 0 0 0 0 0.9911 -0.2004 1.1635 C 0 0 0 0 0 0 2.1904 -0.7662 0.3806 C 0 0 0 0 0 0 -1.4048 0.6655 1.0098 C 0 0 0 0 0 0 -2.6458 1.0832 0.1762 C 0 0 2 0 0 0 -3.8425 1.5208 1.0677 C 0 0 0 0 0 0 -4.9947 0.6593 0.6181 C 0 0 0 0 0 0 -6.3090 0.6782 1.1190 C 0 0 0 0 0 0 -7.2497 -0.2173 0.5628 C 0 0 0 0 0 0 -6.8738 -1.1079 -0.4713 C 0 0 0 0 0 0 -5.5499 -1.1150 -0.9638 C 0 0 0 0 0 0 -4.6283 -0.2170 -0.3969 C 0 0 0 0 0 0 -3.2184 -0.0259 -0.7284 C 0 0 0 0 0 0 -2.5609 -0.6111 -1.5899 O 0 0 0 0 0 0 2.6308 0.1686 -0.6929 N 0 3 0 0 0 0 8.1930 -0.0831 1.8052 H 0 0 0 0 0 0 7.0964 -2.2640 1.3476 H 0 0 0 0 0 0 5.1182 -2.3801 -0.1340 H 0 0 0 0 0 0 5.3432 1.9134 -0.7199 H 0 0 0 0 0 0 7.3170 1.9962 0.7680 H 0 0 0 0 0 0 4.0333 0.3468 -2.2820 H 0 0 0 0 0 0 3.6949 -1.3018 -1.8090 H 0 0 0 0 0 0 1.8649 1.2437 -2.3586 H 0 0 0 0 0 0 1.2079 -0.3688 -2.1726 H 0 0 0 0 0 0 0.5822 2.0692 -0.4143 H 0 0 0 0 0 0 -0.4757 1.3139 -1.5784 H 0 0 0 0 0 0 -0.4679 -0.7993 -0.2575 H 0 0 0 0 0 0 1.2935 0.6869 1.7229 H 0 0 0 0 0 0 0.6704 -0.9307 1.9092 H 0 0 0 0 0 0 1.9264 -1.7312 -0.0567 H 0 0 0 0 0 0 3.0049 -0.9541 1.0818 H 0 0 0 0 0 0 -1.7140 -0.0988 1.7255 H 0 0 0 0 0 0 -1.1000 1.5224 1.6121 H 0 0 0 0 0 0 -2.3855 1.9142 -0.4785 H 0 0 0 0 0 0 -3.6573 1.3562 2.1299 H 0 0 0 0 0 0 -4.0845 2.5745 0.9233 H 0 0 0 0 0 0 -6.5977 1.3578 1.9083 H 0 0 0 0 0 0 -8.2665 -0.2223 0.9294 H 0 0 0 0 0 0 -7.6058 -1.7858 -0.8873 H 0 0 0 0 0 0 -5.2521 -1.7889 -1.7548 H 0 0 0 0 0 0 2.9072 1.0229 -0.2296 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 24 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 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 24 1 0 0 0 12 39 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 22 1 0 0 0 14 15 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 50 1 0 0 0 M CHG 1 24 1 M END > ZINC03814292 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_22_15_13_43 > 64.8287 > 7.6084e-05 > 1 $$$$ ZINC03814276 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.0524 3.2564 -0.2414 C 0 0 0 0 0 0 4.9412 2.3754 -0.1583 O 0 0 0 0 0 0 5.1944 1.0478 0.1062 C 0 0 0 0 0 0 6.4871 0.4857 0.2884 C 0 0 0 0 0 0 6.6476 -0.8963 0.5515 C 0 0 0 0 0 0 5.5244 -1.7466 0.6403 C 0 0 0 0 0 0 4.2531 -1.1765 0.4625 C 0 0 0 0 0 0 4.0923 0.1791 0.2014 C 0 0 0 0 0 0 2.6427 0.5538 0.0313 C 0 0 0 0 0 0 1.8593 -0.7580 0.3093 C 0 0 2 0 0 0 2.9460 -1.8280 0.5038 C 0 0 0 0 0 0 2.6999 -3.0221 0.6602 O 0 0 0 0 0 0 0.8520 -1.1487 -0.7959 C 0 0 0 0 0 0 -0.3707 -0.2141 -0.9161 C 0 0 0 0 0 0 -1.2830 -0.2763 0.3249 C 0 0 0 0 0 0 -2.5398 0.5974 0.1595 C 0 0 0 0 0 0 -2.4533 0.3206 -2.2869 C 0 0 0 0 0 0 -1.2008 -0.5645 -2.1646 C 0 0 0 0 0 0 -4.5823 0.9615 -1.2142 C 0 0 0 0 0 0 -5.5823 0.5271 -0.1601 C 0 0 0 0 0 0 -6.2661 -0.7008 -0.2992 C 0 0 0 0 0 0 -7.1807 -1.1148 0.6881 C 0 0 0 0 0 0 -7.4181 -0.3042 1.8141 C 0 0 0 0 0 0 -6.7457 0.9246 1.9517 C 0 0 0 0 0 0 -5.8307 1.3421 0.9664 C 0 0 0 0 0 0 -3.2987 0.2292 -1.0676 N 0 3 0 0 0 0 6.7265 2.9727 -1.0508 H 0 0 0 0 0 0 5.6979 4.2663 -0.4473 H 0 0 0 0 0 0 6.6079 3.2873 0.6970 H 0 0 0 0 0 0 7.3771 1.0935 0.2293 H 0 0 0 0 0 0 7.6394 -1.3042 0.6854 H 0 0 0 0 0 0 5.6347 -2.8036 0.8404 H 0 0 0 0 0 0 2.3755 1.3428 0.7347 H 0 0 0 0 0 0 2.4901 0.9287 -0.9812 H 0 0 0 0 0 0 1.3576 -0.6824 1.2729 H 0 0 0 0 0 0 1.3850 -1.1796 -1.7484 H 0 0 0 0 0 0 0.5074 -2.1710 -0.6260 H 0 0 0 0 0 0 -0.0084 0.8095 -1.0301 H 0 0 0 0 0 0 -1.5739 -1.3100 0.5228 H 0 0 0 0 0 0 -0.7397 0.0554 1.2110 H 0 0 0 0 0 0 -2.2585 1.6514 0.1179 H 0 0 0 0 0 0 -3.1637 0.4761 1.0463 H 0 0 0 0 0 0 -2.1615 1.3590 -2.4572 H 0 0 0 0 0 0 -3.0251 0.0084 -3.1628 H 0 0 0 0 0 0 -0.5873 -0.4487 -3.0606 H 0 0 0 0 0 0 -1.4910 -1.6167 -2.1362 H 0 0 0 0 0 0 -4.4178 2.0398 -1.1663 H 0 0 0 0 0 0 -5.0242 0.7603 -2.1920 H 0 0 0 0 0 0 -6.1107 -1.3347 -1.1611 H 0 0 0 0 0 0 -7.7103 -2.0522 0.5828 H 0 0 0 0 0 0 -8.1251 -0.6209 2.5690 H 0 0 0 0 0 0 -6.9406 1.5482 2.8138 H 0 0 0 0 0 0 -5.3316 2.2935 1.0885 H 0 0 0 0 0 0 -3.5577 -0.7421 -0.9604 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 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 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 26 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 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 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ZINC03814276 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_11_9_13_35 > 63.3336 > 5.67623e-05 > 1 $$$$ ZINC03814275 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.7098 0.3489 -0.5553 C 0 0 0 0 0 0 -7.7277 0.3299 0.4705 O 0 0 0 0 0 0 -6.4008 0.3176 0.1025 C 0 0 0 0 0 0 -5.9453 0.3067 -1.2473 C 0 0 0 0 0 0 -4.5642 0.2935 -1.5458 C 0 0 0 0 0 0 -3.6526 0.2910 -0.4770 C 0 0 0 0 0 0 -4.0844 0.3027 0.8421 C 0 0 0 0 0 0 -5.4555 0.3152 1.1535 C 0 0 0 0 0 0 -2.9349 0.2949 1.8169 C 0 0 0 0 0 0 -1.6589 0.2909 0.9279 C 0 0 2 0 0 0 -2.1918 0.2822 -0.5186 C 0 0 0 0 0 0 -1.4670 0.2886 -1.5139 O 0 0 0 0 0 0 -0.6982 -0.8784 1.2724 C 0 0 0 0 0 0 0.5777 -1.0137 0.4069 C 0 0 0 0 0 0 1.4583 -2.1837 0.8769 C 0 0 0 0 0 0 2.7051 -2.3345 -0.0138 C 0 0 0 0 0 0 2.6794 0.0843 -0.5071 C 0 0 0 0 0 0 1.4321 0.2673 0.3751 C 0 0 0 0 0 0 4.7629 -1.2353 -0.8200 C 0 0 0 0 0 0 5.7369 -0.1186 -0.4970 C 0 0 0 0 0 0 5.9106 0.9580 -1.3944 C 0 0 0 0 0 0 6.8020 2.0017 -1.0807 C 0 0 0 0 0 0 7.5257 1.9720 0.1261 C 0 0 0 0 0 0 7.3628 0.8960 1.0188 C 0 0 0 0 0 0 6.4717 -0.1493 0.7088 C 0 0 0 0 0 0 3.4980 -1.0766 -0.0587 N 0 3 0 0 0 0 -8.6185 1.2393 -1.1788 H 0 0 0 0 0 0 -8.6482 -0.5410 -1.1830 H 0 0 0 0 0 0 -9.7016 0.3644 -0.1034 H 0 0 0 0 0 0 -6.6395 0.3090 -2.0738 H 0 0 0 0 0 0 -4.2160 0.2873 -2.5689 H 0 0 0 0 0 0 -5.7913 0.3236 2.1806 H 0 0 0 0 0 0 -3.0049 -0.5865 2.4556 H 0 0 0 0 0 0 -2.9770 1.1803 2.4524 H 0 0 0 0 0 0 -1.1449 1.2417 1.0644 H 0 0 0 0 0 0 -1.2597 -1.8129 1.2110 H 0 0 0 0 0 0 -0.4103 -0.7798 2.3200 H 0 0 0 0 0 0 0.2711 -1.2465 -0.6139 H 0 0 0 0 0 0 0.8832 -3.1117 0.8538 H 0 0 0 0 0 0 1.7541 -2.0387 1.9176 H 0 0 0 0 0 0 2.4063 -2.6163 -1.0257 H 0 0 0 0 0 0 3.3205 -3.1506 0.3693 H 0 0 0 0 0 0 3.2665 1.0031 -0.4723 H 0 0 0 0 0 0 2.3790 -0.0544 -1.5478 H 0 0 0 0 0 0 0.8499 1.1009 -0.0210 H 0 0 0 0 0 0 1.7220 0.5541 1.3875 H 0 0 0 0 0 0 5.2455 -2.1800 -0.5621 H 0 0 0 0 0 0 4.5642 -1.2740 -1.8930 H 0 0 0 0 0 0 5.3708 0.9972 -2.3307 H 0 0 0 0 0 0 6.9394 2.8257 -1.7679 H 0 0 0 0 0 0 8.2147 2.7716 0.3627 H 0 0 0 0 0 0 7.9316 0.8734 1.9386 H 0 0 0 0 0 0 6.3737 -0.9715 1.4039 H 0 0 0 0 0 0 3.7818 -0.8733 0.8895 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 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 26 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 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 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ZINC03814275 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_11_9_13_35 > 66.4766 > 0.000138098 > 1 $$$$ ZINC03814274 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.4518 -1.3905 -0.3056 C 0 0 0 0 0 0 -7.1131 -1.4516 -0.7762 O 0 0 0 0 0 0 -6.1929 -0.5799 -0.2380 C 0 0 0 0 0 0 -6.4921 0.3741 0.7769 C 0 0 0 0 0 0 -5.4936 1.2373 1.2818 C 0 0 0 0 0 0 -4.1935 1.1337 0.7587 C 0 0 0 0 0 0 -3.8976 0.2051 -0.2297 C 0 0 0 0 0 0 -4.8769 -0.6606 -0.7443 C 0 0 0 0 0 0 -2.4891 0.3060 -0.5977 C 0 0 0 0 0 0 -1.8853 -0.3411 -1.4539 O 0 0 0 0 0 0 -1.8357 1.4108 0.2561 C 0 0 1 0 0 0 -2.9873 1.9467 1.1540 C 0 0 0 0 0 0 -0.6030 0.9508 1.0801 C 0 0 0 0 0 0 0.5673 0.3133 0.2927 C 0 0 0 0 0 0 1.1003 1.2066 -0.8430 C 0 0 0 0 0 0 2.2402 0.5085 -1.6046 C 0 0 0 0 0 0 2.8774 -0.7346 0.4319 C 0 0 0 0 0 0 1.7381 -0.0590 1.2174 C 0 0 0 0 0 0 4.5067 -0.4486 -1.4254 C 0 0 0 0 0 0 5.7559 -0.4398 -0.5656 C 0 0 0 0 0 0 6.2018 -1.6269 0.0565 C 0 0 0 0 0 0 7.3515 -1.6090 0.8692 C 0 0 0 0 0 0 8.0616 -0.4088 1.0598 C 0 0 0 0 0 0 7.6262 0.7743 0.4337 C 0 0 0 0 0 0 6.4766 0.7605 -0.3793 C 0 0 0 0 0 0 3.3492 0.1230 -0.6917 N 0 3 0 0 0 0 -9.0521 -2.1327 -0.8316 H 0 0 0 0 0 0 -8.5106 -1.6151 0.7602 H 0 0 0 0 0 0 -8.8972 -0.4129 -0.4951 H 0 0 0 0 0 0 -7.4869 0.4629 1.1862 H 0 0 0 0 0 0 -5.7303 1.9578 2.0518 H 0 0 0 0 0 0 -4.6287 -1.3756 -1.5157 H 0 0 0 0 0 0 -1.5417 2.2022 -0.4326 H 0 0 0 0 0 0 -2.7883 1.8113 2.2178 H 0 0 0 0 0 0 -3.1744 3.0060 0.9743 H 0 0 0 0 0 0 -0.9412 0.2370 1.8338 H 0 0 0 0 0 0 -0.2315 1.8107 1.6390 H 0 0 0 0 0 0 0.2100 -0.6206 -0.1438 H 0 0 0 0 0 0 1.4374 2.1650 -0.4444 H 0 0 0 0 0 0 0.3023 1.4362 -1.5510 H 0 0 0 0 0 0 2.6113 1.1779 -2.3829 H 0 0 0 0 0 0 1.8553 -0.3784 -2.1130 H 0 0 0 0 0 0 2.5401 -1.6977 0.0433 H 0 0 0 0 0 0 3.6962 -0.9461 1.1211 H 0 0 0 0 0 0 2.1114 0.8293 1.7305 H 0 0 0 0 0 0 1.3905 -0.7349 2.0013 H 0 0 0 0 0 0 4.7168 0.1402 -2.3205 H 0 0 0 0 0 0 4.2831 -1.4607 -1.7685 H 0 0 0 0 0 0 5.6764 -2.5616 -0.0831 H 0 0 0 0 0 0 7.6973 -2.5175 1.3437 H 0 0 0 0 0 0 8.9482 -0.3982 1.6793 H 0 0 0 0 0 0 8.1842 1.6902 0.5742 H 0 0 0 0 0 0 6.1697 1.6786 -0.8605 H 0 0 0 0 0 0 3.6939 0.9754 -0.2728 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 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 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 11 33 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 18 1 0 0 0 14 15 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 26 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 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 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ZINC03814274 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_9_12_13_33 > 61.299 > 9.08221e-05 > 1 $$$$ ZINC03814273 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.4676 -3.3496 -0.3578 C 0 0 0 0 0 0 -6.7196 -1.9869 -0.0527 O 0 0 0 0 0 0 -5.6548 -1.1118 0.0034 C 0 0 0 0 0 0 -4.3087 -1.5057 -0.2319 C 0 0 0 0 0 0 -3.2967 -0.5349 -0.1502 C 0 0 0 0 0 0 -3.5968 0.7881 0.1544 C 0 0 0 0 0 0 -4.9156 1.2051 0.3913 C 0 0 0 0 0 0 -5.9578 0.2425 0.3148 C 0 0 0 0 0 0 -7.2855 0.5479 0.5299 O 0 0 0 0 0 0 -7.6317 1.8881 0.8449 C 0 0 0 0 0 0 -2.3678 1.5852 0.1755 C 0 0 0 0 0 0 -2.2702 2.7888 0.4089 O 0 0 0 0 0 0 -1.2567 0.6656 -0.1400 C 0 0 0 0 0 0 0.0257 1.0739 -0.2041 C 0 0 0 0 0 0 1.2278 0.2003 -0.5213 C 0 0 0 0 0 0 2.2209 0.1855 0.6528 C 0 0 0 0 0 0 3.4826 -0.6317 0.3201 C 0 0 0 0 0 0 3.2086 -0.1368 -2.0815 C 0 0 0 0 0 0 1.9445 0.6919 -1.7899 C 0 0 0 0 0 0 5.4249 -0.8105 -1.2256 C 0 0 0 0 0 0 6.4905 -0.4396 -0.2124 C 0 0 0 0 0 0 6.8409 -1.3412 0.8168 C 0 0 0 0 0 0 7.8170 -0.9836 1.7663 C 0 0 0 0 0 0 8.4491 0.2716 1.6893 C 0 0 0 0 0 0 8.1099 1.1690 0.6594 C 0 0 0 0 0 0 7.1339 0.8152 -0.2918 C 0 0 0 0 0 0 -1.8168 -0.7345 -0.3614 C 0 0 0 0 0 0 4.1391 -0.1326 -0.9209 N 0 3 0 0 0 0 -5.8211 -3.8126 0.3888 H 0 0 0 0 0 0 -7.4108 -3.8960 -0.3601 H 0 0 0 0 0 0 -6.0205 -3.4611 -1.3464 H 0 0 0 0 0 0 -4.0445 -2.5242 -0.4702 H 0 0 0 0 0 0 -5.0989 2.2433 0.6244 H 0 0 0 0 0 0 -8.7107 1.9563 0.9835 H 0 0 0 0 0 0 -7.1597 2.2149 1.7724 H 0 0 0 0 0 0 -7.3599 2.5707 0.0387 H 0 0 0 0 0 0 0.2350 2.1195 -0.0139 H 0 0 0 0 0 0 0.8803 -0.8200 -0.6931 H 0 0 0 0 0 0 1.7390 -0.2314 1.5397 H 0 0 0 0 0 0 2.5027 1.2063 0.9191 H 0 0 0 0 0 0 3.2246 -1.6861 0.2036 H 0 0 0 0 0 0 4.1675 -0.5701 1.1671 H 0 0 0 0 0 0 3.7073 0.2730 -2.9620 H 0 0 0 0 0 0 2.9322 -1.1639 -2.3284 H 0 0 0 0 0 0 1.2652 0.6360 -2.6432 H 0 0 0 0 0 0 2.2086 1.7465 -1.6869 H 0 0 0 0 0 0 5.7874 -0.5113 -2.2111 H 0 0 0 0 0 0 5.2901 -1.8934 -1.2625 H 0 0 0 0 0 0 6.3744 -2.3140 0.8903 H 0 0 0 0 0 0 8.0902 -1.6734 2.5536 H 0 0 0 0 0 0 9.2032 0.5424 2.4160 H 0 0 0 0 0 0 8.6089 2.1269 0.5990 H 0 0 0 0 0 0 6.9005 1.5162 -1.0811 H 0 0 0 0 0 0 -1.6154 -1.0872 -1.3733 H 0 0 0 0 0 0 -1.4152 -1.4420 0.3646 H 0 0 0 0 0 0 4.3848 0.8318 -0.7435 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 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 28 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 47 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 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 M CHG 1 28 1 M END > ZINC03814273 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 65.1008 > 6.09578e-05 > 1 $$$$ ZINC03814279 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.9651 -2.8732 -0.0938 C 0 0 0 0 0 0 -5.5839 -2.5433 -0.0614 O 0 0 0 0 0 0 -5.2413 -1.2208 0.1095 C 0 0 0 0 0 0 -6.1650 -0.1523 0.2363 C 0 0 0 0 0 0 -5.7170 1.1783 0.4065 C 0 0 0 0 0 0 -4.3311 1.4856 0.4563 C 0 0 0 0 0 0 -3.4307 0.4071 0.3283 C 0 0 0 0 0 0 -3.8742 -0.9017 0.1609 C 0 0 0 0 0 0 -2.7382 -1.8847 0.0432 C 0 0 0 0 0 0 -1.4523 -1.0269 0.1589 C 0 0 2 0 0 0 -1.9628 0.4142 0.3483 C 0 0 0 0 0 0 -1.2029 1.3703 0.5106 O 0 0 0 0 0 0 -0.4973 -1.2244 -1.0490 C 0 0 0 0 0 0 0.7814 -0.3533 -1.0783 C 0 0 0 0 0 0 1.6386 -0.4836 0.1944 C 0 0 0 0 0 0 2.8793 0.4229 0.1229 C 0 0 0 0 0 0 2.9016 0.2376 -2.3396 C 0 0 0 0 0 0 1.6596 -0.6716 -2.2994 C 0 0 0 0 0 0 4.9556 0.9161 -1.1509 C 0 0 0 0 0 0 5.9370 0.4604 -0.0883 C 0 0 0 0 0 0 6.1067 1.2123 1.0952 C 0 0 0 0 0 0 7.0053 0.7746 2.0869 C 0 0 0 0 0 0 7.7400 -0.4111 1.8989 C 0 0 0 0 0 0 7.5810 -1.1583 0.7167 C 0 0 0 0 0 0 6.6827 -0.7241 -0.2771 C 0 0 0 0 0 0 -3.8278 2.7588 0.6171 O 0 0 0 0 0 0 -4.7461 3.8289 0.7863 C 0 0 0 0 0 0 3.6973 0.1305 -1.0871 N 0 3 0 0 0 0 -7.0757 -3.9496 -0.2243 H 0 0 0 0 0 0 -7.4620 -2.6019 0.8387 H 0 0 0 0 0 0 -7.4718 -2.3865 -0.9282 H 0 0 0 0 0 0 -7.2299 -0.3255 0.2058 H 0 0 0 0 0 0 -6.4663 1.9497 0.4965 H 0 0 0 0 0 0 -2.8122 -2.4110 -0.9092 H 0 0 0 0 0 0 -2.8029 -2.6230 0.8433 H 0 0 0 0 0 0 -0.9401 -1.3004 1.0807 H 0 0 0 0 0 0 -1.0615 -1.0419 -1.9658 H 0 0 0 0 0 0 -0.2139 -2.2772 -1.0856 H 0 0 0 0 0 0 0.4763 0.6891 -1.1812 H 0 0 0 0 0 0 1.9346 -1.5230 0.3472 H 0 0 0 0 0 0 1.0576 -0.2019 1.0740 H 0 0 0 0 0 0 3.4689 0.2758 1.0288 H 0 0 0 0 0 0 2.5712 1.4705 0.1180 H 0 0 0 0 0 0 2.5965 1.2751 -2.4926 H 0 0 0 0 0 0 3.5173 -0.0371 -3.1980 H 0 0 0 0 0 0 1.9599 -1.7210 -2.2853 H 0 0 0 0 0 0 1.0819 -0.5356 -3.2159 H 0 0 0 0 0 0 5.4360 0.7855 -2.1225 H 0 0 0 0 0 0 4.7485 1.9835 -1.0509 H 0 0 0 0 0 0 5.5581 2.1301 1.2569 H 0 0 0 0 0 0 7.1393 1.3504 2.9927 H 0 0 0 0 0 0 8.4342 -0.7427 2.6591 H 0 0 0 0 0 0 8.1579 -2.0620 0.5735 H 0 0 0 0 0 0 6.5875 -1.3078 -1.1821 H 0 0 0 0 0 0 -5.3847 3.9488 -0.0899 H 0 0 0 0 0 0 -5.3679 3.6855 1.6710 H 0 0 0 0 0 0 -4.1936 4.7589 0.9201 H 0 0 0 0 0 0 3.9884 -0.8335 -1.0048 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 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 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 28 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ZINC03814279 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_11_9_13_36 > 63.5124 > 7.9796e-05 > 1 $$$$ ZINC03814277 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.0217 0.6346 0.6543 C 0 0 0 0 0 0 -6.6678 1.0642 0.6421 O 0 0 0 0 0 0 -5.6775 0.1531 0.3358 C 0 0 0 0 0 0 -5.9678 -1.1960 -0.0200 C 0 0 0 0 0 0 -4.9411 -2.1240 -0.2872 C 0 0 0 0 0 0 -3.6114 -1.6906 -0.1885 C 0 0 0 0 0 0 -3.3093 -0.3766 0.1505 C 0 0 0 0 0 0 -4.3168 0.5794 0.4031 C 0 0 0 0 0 0 -3.9239 1.8577 0.7387 O 0 0 0 0 0 0 -4.6695 2.9418 0.2027 C 0 0 0 0 0 0 -1.8505 -0.2150 0.1825 C 0 0 0 0 0 0 -1.1950 0.7920 0.4540 O 0 0 0 0 0 0 -1.1922 -1.5653 -0.1629 C 0 0 1 0 0 0 -2.3808 -2.5272 -0.4239 C 0 0 0 0 0 0 -0.1888 -1.5196 -1.3475 C 0 0 0 0 0 0 0.9937 -0.5282 -1.2251 C 0 0 0 0 0 0 1.8194 -0.7149 0.0615 C 0 0 0 0 0 0 2.9556 0.3186 0.1455 C 0 0 0 0 0 0 3.0770 0.4184 -2.3194 C 0 0 0 0 0 0 1.9400 -0.6140 -2.4338 C 0 0 0 0 0 0 5.0040 1.1718 -0.9733 C 0 0 0 0 0 0 5.9961 0.7033 0.0736 C 0 0 0 0 0 0 6.0436 1.3262 1.3403 C 0 0 0 0 0 0 6.9537 0.8748 2.3153 C 0 0 0 0 0 0 7.8216 -0.1954 2.0279 C 0 0 0 0 0 0 7.7842 -0.8126 0.7635 C 0 0 0 0 0 0 6.8749 -0.3645 -0.2139 C 0 0 0 0 0 0 3.8390 0.2546 -1.0521 N 0 3 0 0 0 0 -8.3448 0.3036 -0.3335 H 0 0 0 0 0 0 -8.1811 -0.1665 1.3774 H 0 0 0 0 0 0 -8.6594 1.4694 0.9447 H 0 0 0 0 0 0 -6.9837 -1.5530 -0.0874 H 0 0 0 0 0 0 -5.1788 -3.1447 -0.5514 H 0 0 0 0 0 0 -4.0156 3.8071 0.0969 H 0 0 0 0 0 0 -5.0806 2.7173 -0.7829 H 0 0 0 0 0 0 -5.4797 3.2286 0.8733 H 0 0 0 0 0 0 -0.6783 -1.8957 0.7392 H 0 0 0 0 0 0 -2.3918 -2.9134 -1.4439 H 0 0 0 0 0 0 -2.3662 -3.3753 0.2617 H 0 0 0 0 0 0 -0.7432 -1.2855 -2.2584 H 0 0 0 0 0 0 0.2036 -2.5267 -1.4949 H 0 0 0 0 0 0 0.5853 0.4834 -1.2268 H 0 0 0 0 0 0 2.2215 -1.7283 0.1105 H 0 0 0 0 0 0 1.1843 -0.5983 0.9411 H 0 0 0 0 0 0 3.5285 0.1311 1.0547 H 0 0 0 0 0 0 2.5353 1.3218 0.2433 H 0 0 0 0 0 0 2.6663 1.4291 -2.3719 H 0 0 0 0 0 0 3.7464 0.3084 -3.1746 H 0 0 0 0 0 0 2.3513 -1.6213 -2.5209 H 0 0 0 0 0 0 1.3809 -0.4356 -3.3546 H 0 0 0 0 0 0 5.5259 1.2061 -1.9316 H 0 0 0 0 0 0 4.6772 2.1924 -0.7641 H 0 0 0 0 0 0 5.3914 2.1549 1.5798 H 0 0 0 0 0 0 6.9941 1.3523 3.2850 H 0 0 0 0 0 0 8.5242 -0.5368 2.7760 H 0 0 0 0 0 0 8.4627 -1.6263 0.5453 H 0 0 0 0 0 0 6.8740 -0.8455 -1.1820 H 0 0 0 0 0 0 4.2326 -0.6759 -1.0631 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ZINC03814277 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_37 > 73.6125 > 8.57037e-05 > 1 $$$$ ZINC03814278 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.3587 -0.1993 0.2062 C 0 0 0 0 0 0 -7.3129 -1.1589 0.2589 O 0 0 0 0 0 0 -6.0098 -0.7114 0.2525 C 0 0 0 0 0 0 -5.0090 -1.7026 0.3271 C 0 0 0 0 0 0 -3.6601 -1.3130 0.3243 C 0 0 0 0 0 0 -3.2973 0.0275 0.2484 C 0 0 0 0 0 0 -4.2645 1.0520 0.1719 C 0 0 0 0 0 0 -5.6320 0.6594 0.1748 C 0 0 0 0 0 0 -3.8354 2.3607 0.0961 O 0 0 0 0 0 0 -4.8109 3.3924 0.0670 C 0 0 0 0 0 0 -1.8318 0.1285 0.2709 C 0 0 0 0 0 0 -1.1316 1.1421 0.2573 O 0 0 0 0 0 0 -1.2366 -1.2909 0.3509 C 0 0 1 0 0 0 -2.4688 -2.2326 0.3934 C 0 0 0 0 0 0 -0.2550 -1.6488 -0.7978 C 0 0 0 0 0 0 0.9684 -0.7199 -0.9868 C 0 0 0 0 0 0 1.8800 -1.2023 -2.1271 C 0 0 0 0 0 0 3.0632 -0.2389 -2.3346 C 0 0 0 0 0 0 2.9987 0.3968 0.0510 C 0 0 0 0 0 0 1.8165 -0.5583 0.2885 C 0 0 0 0 0 0 5.0552 0.7789 -1.2913 C 0 0 0 0 0 0 6.0502 0.5917 -0.1623 C 0 0 0 0 0 0 6.8719 -0.5566 -0.1283 C 0 0 0 0 0 0 7.7835 -0.7408 0.9290 C 0 0 0 0 0 0 7.8801 0.2205 1.9526 C 0 0 0 0 0 0 7.0694 1.3705 1.9176 C 0 0 0 0 0 0 6.1572 1.5586 0.8616 C 0 0 0 0 0 0 3.8485 -0.0609 -1.0836 N 0 3 0 0 0 0 -9.3195 -0.7135 0.2301 H 0 0 0 0 0 0 -8.3254 0.4751 1.0629 H 0 0 0 0 0 0 -8.3201 0.3826 -0.7157 H 0 0 0 0 0 0 -5.2856 -2.7458 0.3858 H 0 0 0 0 0 0 -6.3987 1.4136 0.1158 H 0 0 0 0 0 0 -4.3097 4.3596 0.0315 H 0 0 0 0 0 0 -5.4441 3.3177 -0.8180 H 0 0 0 0 0 0 -5.4345 3.3779 0.9619 H 0 0 0 0 0 0 -0.7207 -1.3584 1.3081 H 0 0 0 0 0 0 -2.4952 -2.9289 -0.4457 H 0 0 0 0 0 0 -2.4967 -2.8119 1.3172 H 0 0 0 0 0 0 -0.8170 -1.6748 -1.7335 H 0 0 0 0 0 0 0.0930 -2.6701 -0.6377 H 0 0 0 0 0 0 0.6013 0.2643 -1.2817 H 0 0 0 0 0 0 1.3065 -1.2754 -3.0533 H 0 0 0 0 0 0 2.2451 -2.2096 -1.9182 H 0 0 0 0 0 0 2.6957 0.7307 -2.6778 H 0 0 0 0 0 0 3.7055 -0.6280 -3.1267 H 0 0 0 0 0 0 3.5852 0.4575 0.9688 H 0 0 0 0 0 0 2.6257 1.4037 -0.1477 H 0 0 0 0 0 0 1.2083 -0.1568 1.1006 H 0 0 0 0 0 0 2.1752 -1.5305 0.6309 H 0 0 0 0 0 0 4.7797 1.8308 -1.3909 H 0 0 0 0 0 0 5.5549 0.5023 -2.2218 H 0 0 0 0 0 0 6.8253 -1.3021 -0.9098 H 0 0 0 0 0 0 8.4185 -1.6161 0.9558 H 0 0 0 0 0 0 8.5846 0.0806 2.7614 H 0 0 0 0 0 0 7.1554 2.1111 2.7013 H 0 0 0 0 0 0 5.5496 2.4531 0.8505 H 0 0 0 0 0 0 4.1994 -0.9721 -0.8240 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ZINC03814278 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_37 > 74.9061 > 9.45579e-05 > 1 $$$$ ZINC03814280 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.1259 -0.7560 -0.9351 C 0 0 0 0 0 0 -7.2150 0.0793 -0.2350 O 0 0 0 0 0 0 -5.8600 -0.0798 -0.4439 C 0 0 0 0 0 0 -5.3396 -1.0672 -1.3326 C 0 0 0 0 0 0 -3.9504 -1.2467 -1.5029 C 0 0 0 0 0 0 -3.0846 -0.4269 -0.7660 C 0 0 0 0 0 0 -3.5703 0.5438 0.0966 C 0 0 0 0 0 0 -4.9496 0.7566 0.2741 C 0 0 0 0 0 0 -5.2971 1.7500 1.1649 O 0 0 0 0 0 0 -6.5010 2.4696 0.9400 C 0 0 0 0 0 0 -2.4579 1.2996 0.7789 C 0 0 0 0 0 0 -1.1474 0.6761 0.2244 C 0 0 2 0 0 0 -1.6241 -0.4157 -0.7522 C 0 0 0 0 0 0 -0.8609 -1.1259 -1.4074 O 0 0 0 0 0 0 -0.2089 0.1717 1.3524 C 0 0 0 0 0 0 1.1036 -0.5200 0.9128 C 0 0 0 0 0 0 1.9540 -0.9367 2.1245 C 0 0 0 0 0 0 3.2417 -1.6544 1.6811 C 0 0 0 0 0 0 3.2535 -0.3857 -0.4363 C 0 0 0 0 0 0 1.9655 0.3477 -0.0232 C 0 0 0 0 0 0 5.3432 -1.4375 0.4047 C 0 0 0 0 0 0 6.3054 -0.4133 -0.1656 C 0 0 0 0 0 0 6.9781 0.4805 0.6967 C 0 0 0 0 0 0 7.8578 1.4441 0.1672 C 0 0 0 0 0 0 8.0711 1.5166 -1.2222 C 0 0 0 0 0 0 7.4096 0.6218 -2.0840 C 0 0 0 0 0 0 6.5297 -0.3435 -1.5583 C 0 0 0 0 0 0 4.0425 -0.8117 0.7531 N 0 3 0 0 0 0 -8.0419 -0.6232 -2.0145 H 0 0 0 0 0 0 -7.9784 -1.8073 -0.6844 H 0 0 0 0 0 0 -9.1444 -0.4917 -0.6510 H 0 0 0 0 0 0 -5.9917 -1.7153 -1.8971 H 0 0 0 0 0 0 -3.5625 -1.9986 -2.1757 H 0 0 0 0 0 0 -6.4336 3.4407 1.4299 H 0 0 0 0 0 0 -6.6823 2.6496 -0.1208 H 0 0 0 0 0 0 -7.3563 1.9493 1.3715 H 0 0 0 0 0 0 -2.5559 1.1880 1.8595 H 0 0 0 0 0 0 -2.5312 2.3615 0.5411 H 0 0 0 0 0 0 -0.6356 1.4301 -0.3725 H 0 0 0 0 0 0 -0.7717 -0.5196 1.9830 H 0 0 0 0 0 0 0.0319 1.0204 1.9941 H 0 0 0 0 0 0 0.8424 -1.4384 0.3849 H 0 0 0 0 0 0 1.3755 -1.5989 2.7720 H 0 0 0 0 0 0 2.1999 -0.0629 2.7308 H 0 0 0 0 0 0 2.9911 -2.5998 1.1950 H 0 0 0 0 0 0 3.8331 -1.9039 2.5640 H 0 0 0 0 0 0 3.8430 0.2791 -1.0691 H 0 0 0 0 0 0 3.0038 -1.2564 -1.0462 H 0 0 0 0 0 0 1.4073 0.5988 -0.9266 H 0 0 0 0 0 0 2.2072 1.2973 0.4575 H 0 0 0 0 0 0 5.1983 -2.2615 -0.2969 H 0 0 0 0 0 0 5.8076 -1.8683 1.2939 H 0 0 0 0 0 0 6.8408 0.4356 1.7681 H 0 0 0 0 0 0 8.3792 2.1268 0.8246 H 0 0 0 0 0 0 8.7514 2.2536 -1.6273 H 0 0 0 0 0 0 7.5857 0.6752 -3.1500 H 0 0 0 0 0 0 6.0381 -1.0261 -2.2379 H 0 0 0 0 0 0 4.2792 0.0338 1.2532 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 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 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 13 1 0 0 0 12 15 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ZINC03814280 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_13_11_15_39 > 67.016 > 7.13912e-05 > 1 $$$$ ZINC03814283 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 7.4901 -2.6376 0.6571 C 0 0 0 0 0 0 7.2487 -1.2535 0.4555 O 0 0 0 0 0 0 5.9535 -0.8280 0.2486 C 0 0 0 0 0 0 4.8342 -1.7051 0.2506 C 0 0 0 0 0 0 3.5543 -1.1697 0.0295 C 0 0 0 0 0 0 3.3790 0.1873 -0.1893 C 0 0 0 0 0 0 4.4616 1.0802 -0.1905 C 0 0 0 0 0 0 5.7668 0.5645 0.0296 C 0 0 0 0 0 0 6.8982 1.3524 0.0459 O 0 0 0 0 0 0 6.7615 2.7473 -0.1798 C 0 0 0 0 0 0 1.9628 0.4724 -0.3843 C 0 0 0 0 0 0 1.4183 1.5671 -0.5001 O 0 0 0 0 0 0 1.1810 -0.8546 -0.3844 C 0 0 1 0 0 0 2.2472 -1.9192 0.0138 C 0 0 0 0 0 0 -0.0599 -0.8117 0.5492 C 0 0 0 0 0 0 -1.4801 0.7076 -0.8680 C 0 0 0 0 0 0 -2.8260 0.8371 -1.6049 C 0 0 0 0 0 0 -4.0197 0.6493 -0.6555 C 0 0 0 0 0 0 -3.8631 -0.6944 0.0808 C 0 0 0 0 0 0 -2.5078 -0.7833 0.7999 C 0 0 0 0 0 0 -5.3653 0.7735 -1.4017 C 0 0 0 0 0 0 -6.5642 0.6013 -0.4873 C 0 0 0 0 0 0 -7.3251 -0.5870 -0.5253 C 0 0 0 0 0 0 -8.4301 -0.7465 0.3332 C 0 0 0 0 0 0 -8.7801 0.2805 1.2305 C 0 0 0 0 0 0 -8.0266 1.4693 1.2674 C 0 0 0 0 0 0 -6.9213 1.6304 0.4097 C 0 0 0 0 0 0 -1.3684 -0.5897 -0.1400 N 0 3 0 0 0 0 7.1743 -3.2277 -0.2041 H 0 0 0 0 0 0 8.5599 -2.7984 0.7910 H 0 0 0 0 0 0 6.9881 -3.0038 1.5534 H 0 0 0 0 0 0 4.9423 -2.7656 0.4200 H 0 0 0 0 0 0 4.2757 2.1303 -0.3594 H 0 0 0 0 0 0 6.1427 3.2169 0.5858 H 0 0 0 0 0 0 7.7454 3.2147 -0.1392 H 0 0 0 0 0 0 6.3402 2.9531 -1.1647 H 0 0 0 0 0 0 0.8828 -1.0480 -1.4149 H 0 0 0 0 0 0 2.0767 -2.3466 1.0029 H 0 0 0 0 0 0 2.2920 -2.7360 -0.7082 H 0 0 0 0 0 0 0.0711 -0.0592 1.3309 H 0 0 0 0 0 0 -0.1256 -1.7648 1.0761 H 0 0 0 0 0 0 -0.6926 0.7919 -1.6163 H 0 0 0 0 0 0 -1.3507 1.5393 -0.1721 H 0 0 0 0 0 0 -2.8779 0.1088 -2.4163 H 0 0 0 0 0 0 -2.8842 1.8184 -2.0804 H 0 0 0 0 0 0 -3.9879 1.4476 0.0891 H 0 0 0 0 0 0 -4.6599 -0.8139 0.8178 H 0 0 0 0 0 0 -3.9775 -1.5226 -0.6206 H 0 0 0 0 0 0 -2.4628 -0.0340 1.5933 H 0 0 0 0 0 0 -2.4326 -1.7569 1.2878 H 0 0 0 0 0 0 -5.4420 1.7521 -1.8791 H 0 0 0 0 0 0 -5.4235 0.0425 -2.2097 H 0 0 0 0 0 0 -7.0729 -1.3810 -1.2132 H 0 0 0 0 0 0 -9.0162 -1.6541 0.3000 H 0 0 0 0 0 0 -9.6323 0.1601 1.8845 H 0 0 0 0 0 0 -8.3031 2.2604 1.9501 H 0 0 0 0 0 0 -6.3561 2.5508 0.4421 H 0 0 0 0 0 0 -1.4616 -1.3149 -0.8381 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 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 18 21 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 28 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ZINC03814283 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_11_15_14_37 > 69.4734 > 7.39685e-05 > 1 $$$$ ZINC03814284 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.7256 -1.5975 -0.9416 C 0 0 0 0 0 0 -7.1167 -0.3195 -0.8324 O 0 0 0 0 0 0 -5.7888 -0.2425 -0.4710 C 0 0 0 0 0 0 -4.9702 -1.3851 -0.2574 C 0 0 0 0 0 0 -3.6261 -1.1971 0.1055 C 0 0 0 0 0 0 -3.1034 0.0796 0.2570 C 0 0 0 0 0 0 -3.8835 1.2277 0.0488 C 0 0 0 0 0 0 -5.2457 1.0624 -0.3182 C 0 0 0 0 0 0 -6.1003 2.1191 -0.5476 O 0 0 0 0 0 0 -5.6340 3.4413 -0.3261 C 0 0 0 0 0 0 -1.6977 -0.0156 0.6189 C 0 0 0 0 0 0 -0.8454 0.8747 0.7001 O 0 0 0 0 0 0 -1.3235 -1.4962 0.7895 C 0 0 1 0 0 0 -2.5983 -2.2735 0.3556 C 0 0 0 0 0 0 -0.0326 -1.8756 0.0118 C 0 0 0 0 0 0 2.1308 -0.9219 -0.8080 C 0 0 0 0 0 0 3.2179 0.1490 -0.5439 C 0 0 0 0 0 0 2.8417 -0.0794 1.8870 C 0 0 0 0 0 0 1.7609 -1.1551 1.6125 C 0 0 0 0 0 0 4.9121 1.0070 1.0720 C 0 0 0 0 0 0 6.0962 0.7965 0.1511 C 0 0 0 0 0 0 6.2817 1.6312 -0.9735 C 0 0 0 0 0 0 7.3678 1.4127 -1.8422 C 0 0 0 0 0 0 8.2739 0.3662 -1.5889 C 0 0 0 0 0 0 8.1008 -0.4585 -0.4618 C 0 0 0 0 0 0 7.0158 -0.2444 0.4096 C 0 0 0 0 0 0 1.1198 -0.9576 0.2833 N 0 3 0 0 0 0 3.8559 -0.0058 0.7977 N 0 3 0 0 0 0 -7.6864 -2.1414 0.0030 H 0 0 0 0 0 0 -8.7761 -1.4719 -1.2045 H 0 0 0 0 0 0 -7.2604 -2.1957 -1.7259 H 0 0 0 0 0 0 -5.3552 -2.3876 -0.3704 H 0 0 0 0 0 0 -3.4379 2.2033 0.1708 H 0 0 0 0 0 0 -5.3098 3.5834 0.7056 H 0 0 0 0 0 0 -4.8176 3.6950 -1.0031 H 0 0 0 0 0 0 -6.4467 4.1431 -0.5144 H 0 0 0 0 0 0 -1.1806 -1.6534 1.8589 H 0 0 0 0 0 0 -2.4521 -2.8550 -0.5560 H 0 0 0 0 0 0 -2.9475 -2.9495 1.1381 H 0 0 0 0 0 0 -0.2691 -1.8420 -1.0543 H 0 0 0 0 0 0 0.2464 -2.9097 0.2231 H 0 0 0 0 0 0 1.6411 -0.7033 -1.7600 H 0 0 0 0 0 0 2.5883 -1.9078 -0.9182 H 0 0 0 0 0 0 2.7822 1.1476 -0.6256 H 0 0 0 0 0 0 3.9706 0.0810 -1.3322 H 0 0 0 0 0 0 3.3362 -0.2966 2.8367 H 0 0 0 0 0 0 2.3672 0.8978 2.0072 H 0 0 0 0 0 0 1.0069 -1.1090 2.4010 H 0 0 0 0 0 0 2.1987 -2.1545 1.6655 H 0 0 0 0 0 0 5.2701 0.9197 2.1004 H 0 0 0 0 0 0 4.5224 2.0221 0.9670 H 0 0 0 0 0 0 5.6113 2.4538 -1.1821 H 0 0 0 0 0 0 7.5213 2.0555 -2.6993 H 0 0 0 0 0 0 9.1156 0.2082 -2.2507 H 0 0 0 0 0 0 8.8165 -1.2458 -0.2634 H 0 0 0 0 0 0 6.9229 -0.8793 1.2798 H 0 0 0 0 0 0 0.6774 -0.0359 0.3054 H 0 0 0 0 0 0 4.3716 -0.8781 0.7870 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 27 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 28 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 27 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 2 27 1 28 1 M END > ZINC03814284 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_11_15_14_37 > 127.794 > 7.13589e-05 > 1 $$$$ ZINC03814291 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.5780 3.2561 0.3709 C 0 0 0 0 0 0 6.8041 1.8817 0.0997 O 0 0 0 0 0 0 5.7165 1.0385 0.0040 C 0 0 0 0 0 0 4.3728 1.4778 0.1504 C 0 0 0 0 0 0 3.3371 0.5369 0.0335 C 0 0 0 0 0 0 3.6042 -0.7988 -0.2186 C 0 0 0 0 0 0 4.9220 -1.2612 -0.3690 C 0 0 0 0 0 0 5.9910 -0.3317 -0.2556 C 0 0 0 0 0 0 7.3182 -0.6839 -0.3880 O 0 0 0 0 0 0 7.6419 -2.0454 -0.6234 C 0 0 0 0 0 0 2.3402 -1.6061 -0.3111 C 0 0 2 0 0 0 1.2302 -0.6267 0.1649 C 0 0 1 0 0 0 1.8615 0.7923 0.1602 C 0 0 0 0 0 0 -0.0691 -0.7509 -0.6566 C 0 0 0 0 0 0 -1.2733 0.0391 -0.0977 C 0 0 0 0 0 0 -1.7688 -0.5156 1.2539 C 0 0 0 0 0 0 -3.0182 0.2280 1.7570 C 0 0 0 0 0 0 -3.6798 0.7606 -0.5544 C 0 0 0 0 0 0 -2.4426 0.0255 -1.0997 C 0 0 0 0 0 0 -5.3740 0.7794 1.2681 C 0 0 0 0 0 0 -6.5576 0.3678 0.4141 C 0 0 0 0 0 0 -7.1124 1.2711 -0.5192 C 0 0 0 0 0 0 -8.1992 0.8769 -1.3229 C 0 0 0 0 0 0 -8.7380 -0.4171 -1.1948 C 0 0 0 0 0 0 -8.1943 -1.3171 -0.2591 C 0 0 0 0 0 0 -7.1071 -0.9266 0.5462 C 0 0 0 0 0 0 2.3463 -2.7584 0.5001 O 0 0 0 0 0 0 -4.1121 0.1912 0.7516 N 0 3 0 0 0 0 7.5360 3.7737 0.4193 H 0 0 0 0 0 0 5.9893 3.7267 -0.4175 H 0 0 0 0 0 0 6.0794 3.3965 1.3308 H 0 0 0 0 0 0 4.1264 2.5090 0.3491 H 0 0 0 0 0 0 5.0934 -2.3063 -0.5706 H 0 0 0 0 0 0 8.7250 -2.1496 -0.6885 H 0 0 0 0 0 0 7.2984 -2.6841 0.1913 H 0 0 0 0 0 0 7.2205 -2.3984 -1.5655 H 0 0 0 0 0 0 2.2013 -1.8899 -1.3558 H 0 0 0 0 0 0 1.0379 -0.8676 1.2105 H 0 0 0 0 0 0 1.5361 1.3825 -0.6970 H 0 0 0 0 0 0 1.6356 1.3462 1.0718 H 0 0 0 0 0 0 -0.3336 -1.8075 -0.7293 H 0 0 0 0 0 0 0.1403 -0.4312 -1.6789 H 0 0 0 0 0 0 -0.9646 1.0767 0.0437 H 0 0 0 0 0 0 -0.9876 -0.4300 2.0103 H 0 0 0 0 0 0 -1.9804 -1.5829 1.1637 H 0 0 0 0 0 0 -3.3520 -0.2298 2.6900 H 0 0 0 0 0 0 -2.7658 1.2646 1.9899 H 0 0 0 0 0 0 -4.4811 0.6815 -1.2906 H 0 0 0 0 0 0 -3.4633 1.8246 -0.4415 H 0 0 0 0 0 0 -2.7060 -1.0039 -1.3507 H 0 0 0 0 0 0 -2.1314 0.4901 -2.0375 H 0 0 0 0 0 0 -5.5646 0.4339 2.2861 H 0 0 0 0 0 0 -5.2981 1.8674 1.3210 H 0 0 0 0 0 0 -6.7199 2.2727 -0.6285 H 0 0 0 0 0 0 -8.6286 1.5677 -2.0359 H 0 0 0 0 0 0 -9.5768 -0.7164 -1.8087 H 0 0 0 0 0 0 -8.6214 -2.3056 -0.1571 H 0 0 0 0 0 0 -6.7156 -1.6310 1.2668 H 0 0 0 0 0 0 3.1330 -3.2481 0.3107 H 0 0 0 0 0 0 -4.3224 -0.7828 0.5818 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 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 19 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 28 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 M CHG 1 28 1 M END > ZINC03814291 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_27_6_12_37 > 12_R_11_13_14_38 > 56.4456 > 5.03336e-05 > 1 $$$$ ZINC03779000 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.6669 1.9377 1.1580 C 0 0 0 0 0 0 -7.2691 0.6465 0.7234 O 0 0 0 0 0 0 -5.9536 0.4463 0.3604 C 0 0 0 0 0 0 -4.9642 1.4661 0.4182 C 0 0 0 0 0 0 -3.6505 1.1590 0.0267 C 0 0 0 0 0 0 -3.3167 -0.1142 -0.4086 C 0 0 0 0 0 0 -4.2701 -1.1417 -0.4784 C 0 0 0 0 0 0 -5.6064 -0.8576 -0.0883 C 0 0 0 0 0 0 -6.6179 -1.7945 -0.1177 O 0 0 0 0 0 0 -6.3214 -3.1010 -0.5866 C 0 0 0 0 0 0 -1.8992 -0.1637 -0.7538 C 0 0 0 0 0 0 -1.2654 -1.1230 -1.1944 O 0 0 0 0 0 0 -1.2831 1.2269 -0.5047 C 0 0 1 0 0 0 -2.4654 2.0907 0.0198 C 0 0 0 0 0 0 -0.0670 1.2346 0.4599 C 0 0 0 0 0 0 1.1394 0.3451 0.0736 C 0 0 0 0 0 0 2.2872 0.4769 1.0887 C 0 0 0 0 0 0 3.4686 -0.4400 0.7212 C 0 0 0 0 0 0 2.8724 -0.2875 -1.6699 C 0 0 0 0 0 0 1.6894 0.6375 -1.3349 C 0 0 0 0 0 0 5.1552 -0.9688 -1.0286 C 0 0 0 0 0 0 6.3725 -0.5201 -0.2431 C 0 0 0 0 0 0 6.8265 -1.2745 0.8612 C 0 0 0 0 0 0 7.9457 -0.8430 1.5986 C 0 0 0 0 0 0 8.6174 0.3389 1.2338 C 0 0 0 0 0 0 8.1741 1.0883 0.1279 C 0 0 0 0 0 0 7.0548 0.6603 -0.6116 C 0 0 0 0 0 0 3.9581 -0.1712 -0.6602 N 0 3 0 0 0 0 -7.1333 2.2367 2.0611 H 0 0 0 0 0 0 -7.5127 2.6861 0.3796 H 0 0 0 0 0 0 -8.7309 1.9239 1.3944 H 0 0 0 0 0 0 -5.1926 2.4659 0.7539 H 0 0 0 0 0 0 -3.9623 -2.1160 -0.8260 H 0 0 0 0 0 0 -5.5776 -3.5914 0.0426 H 0 0 0 0 0 0 -7.2274 -3.7062 -0.5571 H 0 0 0 0 0 0 -5.9703 -3.0843 -1.6192 H 0 0 0 0 0 0 -0.9824 1.6131 -1.4780 H 0 0 0 0 0 0 -2.2932 2.4701 1.0280 H 0 0 0 0 0 0 -2.6606 2.9407 -0.6352 H 0 0 0 0 0 0 -0.4134 0.9358 1.4513 H 0 0 0 0 0 0 0.2703 2.2664 0.5681 H 0 0 0 0 0 0 0.8153 -0.6962 0.1061 H 0 0 0 0 0 0 1.9292 0.2205 2.0879 H 0 0 0 0 0 0 2.6223 1.5142 1.1470 H 0 0 0 0 0 0 3.1680 -1.4860 0.8084 H 0 0 0 0 0 0 4.2678 -0.2838 1.4472 H 0 0 0 0 0 0 3.2539 -0.0338 -2.6607 H 0 0 0 0 0 0 2.5279 -1.3226 -1.7235 H 0 0 0 0 0 0 0.9105 0.4869 -2.0842 H 0 0 0 0 0 0 1.9888 1.6841 -1.4143 H 0 0 0 0 0 0 5.3818 -0.8453 -2.0894 H 0 0 0 0 0 0 4.9700 -2.0340 -0.8756 H 0 0 0 0 0 0 6.3308 -2.1899 1.1538 H 0 0 0 0 0 0 8.2979 -1.4209 2.4425 H 0 0 0 0 0 0 9.4809 0.6655 1.7975 H 0 0 0 0 0 0 8.7030 1.9887 -0.1545 H 0 0 0 0 0 0 6.7417 1.2453 -1.4651 H 0 0 0 0 0 0 4.2664 0.7911 -0.6699 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 28 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 M CHG 1 28 1 M END > ZINC03779000 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_37 > 68.6454 > 9.7225e-05 > 1 $$$$ ZINC03814285 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.4643 1.5553 -1.5114 C 0 0 0 0 0 0 6.8424 0.6064 -0.3841 C 0 0 0 0 0 0 7.9444 0.9390 0.4325 C 0 0 0 0 0 0 8.3502 0.0821 1.4715 C 0 0 0 0 0 0 7.6606 -1.1208 1.7003 C 0 0 0 0 0 0 6.5600 -1.4625 0.8939 C 0 0 0 0 0 0 6.1375 -0.6026 -0.1449 C 0 0 0 0 0 0 4.9247 -0.9938 -0.9726 C 0 0 0 0 0 0 2.6599 -0.2212 -1.5786 C 0 0 0 0 0 0 1.4841 0.6820 -1.1675 C 0 0 0 0 0 0 0.9050 0.2519 0.1933 C 0 0 0 0 0 0 2.0359 0.2583 1.2357 C 0 0 0 0 0 0 3.2109 -0.6333 0.7933 C 0 0 0 0 0 0 -0.2957 1.1147 0.6513 C 0 0 0 0 0 0 -1.4941 1.2284 -0.3287 C 0 0 2 0 0 0 -2.6739 2.0494 0.2653 C 0 0 0 0 0 0 -3.8712 1.1400 0.1542 C 0 0 0 0 0 0 -5.1873 1.4234 0.5552 C 0 0 0 0 0 0 -6.1889 0.4304 0.3733 C 0 0 0 0 0 0 -5.8511 -0.8233 -0.2063 C 0 0 0 0 0 0 -4.5122 -1.0843 -0.6032 C 0 0 0 0 0 0 -3.5467 -0.0844 -0.4090 C 0 0 0 0 0 0 -2.1242 -0.1181 -0.7353 C 0 0 0 0 0 0 -1.4954 -1.0347 -1.2649 O 0 0 0 0 0 0 -6.8743 -1.7366 -0.3515 O 0 0 0 0 0 0 -6.5868 -2.9904 -0.9513 C 0 0 0 0 0 0 -7.5077 0.6107 0.7345 O 0 0 0 0 0 0 -7.8958 1.8538 1.2987 C 0 0 0 0 0 0 3.7275 -0.2284 -0.5438 N 0 3 0 0 0 0 5.4549 1.9449 -1.3876 H 0 0 0 0 0 0 7.1388 2.4129 -1.5425 H 0 0 0 0 0 0 6.5400 1.0582 -2.4791 H 0 0 0 0 0 0 8.4995 1.8523 0.2651 H 0 0 0 0 0 0 9.2003 0.3434 2.0870 H 0 0 0 0 0 0 7.9835 -1.7826 2.4926 H 0 0 0 0 0 0 6.0498 -2.3962 1.0857 H 0 0 0 0 0 0 4.7371 -2.0666 -0.8956 H 0 0 0 0 0 0 5.1493 -0.8065 -2.0236 H 0 0 0 0 0 0 3.0635 0.1299 -2.5300 H 0 0 0 0 0 0 2.3027 -1.2396 -1.7470 H 0 0 0 0 0 0 1.7998 1.7262 -1.1311 H 0 0 0 0 0 0 0.7168 0.6233 -1.9411 H 0 0 0 0 0 0 0.5659 -0.7818 0.1107 H 0 0 0 0 0 0 2.3845 1.2782 1.4084 H 0 0 0 0 0 0 1.6564 -0.0960 2.1963 H 0 0 0 0 0 0 2.8948 -1.6780 0.7655 H 0 0 0 0 0 0 3.9999 -0.5659 1.5437 H 0 0 0 0 0 0 -0.6644 0.7183 1.5995 H 0 0 0 0 0 0 0.0540 2.1237 0.8740 H 0 0 0 0 0 0 -1.1704 1.7115 -1.2501 H 0 0 0 0 0 0 -2.5146 2.3174 1.3106 H 0 0 0 0 0 0 -2.8464 2.9667 -0.2989 H 0 0 0 0 0 0 -5.4083 2.3851 0.9919 H 0 0 0 0 0 0 -4.2113 -2.0206 -1.0478 H 0 0 0 0 0 0 -6.2175 -2.8700 -1.9705 H 0 0 0 0 0 0 -5.8606 -3.5555 -0.3657 H 0 0 0 0 0 0 -7.5010 -3.5819 -1.0006 H 0 0 0 0 0 0 -7.7184 2.6787 0.6074 H 0 0 0 0 0 0 -8.9638 1.8308 1.5155 H 0 0 0 0 0 0 -7.3740 2.0465 2.2369 H 0 0 0 0 0 0 4.0512 0.7234 -0.4444 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 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 29 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 12 1 0 0 0 11 14 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ZINC03814285 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_23_16_14_50 > 67.9796 > 6.35548e-05 > 1 $$$$ ZINC03814286 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.1870 2.1602 -1.9405 C 0 0 0 0 0 0 7.6599 1.0478 -1.0560 C 0 0 0 0 0 0 8.3087 -0.2029 -1.0398 C 0 0 0 0 0 0 7.8350 -1.2342 -0.2077 C 0 0 0 0 0 0 6.7075 -1.0218 0.6076 C 0 0 0 0 0 0 6.0484 0.2267 0.5899 C 0 0 0 0 0 0 6.5326 1.2630 -0.2380 C 0 0 0 0 0 0 4.8206 0.4472 1.4513 C 0 0 0 0 0 0 2.5154 -0.3509 1.8193 C 0 0 0 0 0 0 1.3296 -1.1139 1.2035 C 0 0 0 0 0 0 0.8166 -0.4087 -0.0659 C 0 0 0 0 0 0 1.9863 -0.2562 -1.0527 C 0 0 0 0 0 0 3.1697 0.4895 -0.4084 C 0 0 0 0 0 0 -0.3908 -1.1225 -0.7207 C 0 0 0 0 0 0 -1.6293 -1.3775 0.1796 C 0 0 2 0 0 0 -2.8084 -2.0272 -0.5992 C 0 0 0 0 0 0 -3.9821 -1.1129 -0.3551 C 0 0 0 0 0 0 -5.2893 -1.2671 -0.8458 C 0 0 0 0 0 0 -6.2678 -0.2915 -0.5099 C 0 0 0 0 0 0 -5.9165 0.8159 0.3099 C 0 0 0 0 0 0 -4.5871 0.9480 0.7931 C 0 0 0 0 0 0 -3.6443 -0.0307 0.4427 C 0 0 0 0 0 0 -2.2351 -0.1111 0.8156 C 0 0 0 0 0 0 -1.6011 0.6650 1.5309 O 0 0 0 0 0 0 -6.9175 1.7212 0.5937 O 0 0 0 0 0 0 -6.6175 2.8258 1.4329 C 0 0 0 0 0 0 -7.5762 -0.3519 -0.9420 O 0 0 0 0 0 0 -7.9784 -1.4508 -1.7453 C 0 0 0 0 0 0 3.6230 -0.1838 0.8411 N 0 3 0 0 0 0 8.9681 2.7164 -1.4210 H 0 0 0 0 0 0 8.6123 1.7570 -2.8604 H 0 0 0 0 0 0 7.3957 2.8577 -2.2162 H 0 0 0 0 0 0 9.1801 -0.3731 -1.6577 H 0 0 0 0 0 0 8.3474 -2.1866 -0.1929 H 0 0 0 0 0 0 6.3703 -1.8249 1.2478 H 0 0 0 0 0 0 6.0494 2.2303 -0.2502 H 0 0 0 0 0 0 5.0214 0.0118 2.4321 H 0 0 0 0 0 0 4.6526 1.5134 1.6162 H 0 0 0 0 0 0 2.8705 -0.8927 2.6978 H 0 0 0 0 0 0 2.1822 0.6284 2.1699 H 0 0 0 0 0 0 1.6146 -2.1425 0.9758 H 0 0 0 0 0 0 0.5351 -1.1768 1.9489 H 0 0 0 0 0 0 0.5058 0.6016 0.2045 H 0 0 0 0 0 0 2.3104 -1.2361 -1.4084 H 0 0 0 0 0 0 1.6552 0.2901 -1.9382 H 0 0 0 0 0 0 2.8842 1.5202 -0.1887 H 0 0 0 0 0 0 3.9838 0.5392 -1.1330 H 0 0 0 0 0 0 -0.7100 -0.5382 -1.5861 H 0 0 0 0 0 0 -0.0631 -2.0824 -1.1224 H 0 0 0 0 0 0 -1.3561 -2.0386 1.0013 H 0 0 0 0 0 0 -2.6162 -2.0967 -1.6707 H 0 0 0 0 0 0 -3.0294 -3.0284 -0.2271 H 0 0 0 0 0 0 -5.5210 -2.1195 -1.4657 H 0 0 0 0 0 0 -4.2765 1.7711 1.4184 H 0 0 0 0 0 0 -6.2921 2.4994 2.4215 H 0 0 0 0 0 0 -5.8528 3.4661 0.9913 H 0 0 0 0 0 0 -7.5154 3.4294 1.5650 H 0 0 0 0 0 0 -9.0360 -1.3486 -1.9882 H 0 0 0 0 0 0 -7.4265 -1.4807 -2.6856 H 0 0 0 0 0 0 -7.8520 -2.3976 -1.2188 H 0 0 0 0 0 0 3.9204 -1.1111 0.5717 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 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 29 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 12 1 0 0 0 11 14 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ZINC03814286 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_23_16_14_50 > 65.7368 > 6.42592e-05 > 1 $$$$ ZINC03814287 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -9.5033 -0.5999 1.7905 C 0 0 0 0 0 0 -8.2747 -0.1758 1.0110 C 0 0 0 0 0 0 -7.5967 1.0113 1.3524 C 0 0 0 0 0 0 -6.4614 1.4120 0.6232 C 0 0 0 0 0 0 -5.9949 0.6237 -0.4511 C 0 0 0 0 0 0 -6.6819 -0.5596 -0.7992 C 0 0 0 0 0 0 -7.8175 -0.9575 -0.0685 C 0 0 0 0 0 0 -4.7586 1.0379 -1.2246 C 0 0 0 0 0 0 -2.4730 0.3101 -1.8021 C 0 0 0 0 0 0 -1.3090 -0.6200 -1.4182 C 0 0 0 0 0 0 -0.7824 -0.2949 -0.0079 C 0 0 0 0 0 0 -1.9511 -0.3834 0.9878 C 0 0 0 0 0 0 -3.1130 0.5377 0.5718 C 0 0 0 0 0 0 0.4043 -1.1887 0.4267 C 0 0 0 0 0 0 1.6388 -1.2241 -0.5136 C 0 0 2 0 0 0 2.7987 -2.0883 0.0580 C 0 0 0 0 0 0 3.9958 -1.1720 0.0637 C 0 0 0 0 0 0 5.2972 -1.4850 0.4902 C 0 0 0 0 0 0 6.3011 -0.4801 0.4246 C 0 0 0 0 0 0 5.9806 0.8151 -0.0670 C 0 0 0 0 0 0 4.6564 1.1055 -0.4921 C 0 0 0 0 0 0 3.6880 0.0927 -0.4134 C 0 0 0 0 0 0 2.2785 0.1508 -0.7891 C 0 0 0 0 0 0 1.6666 1.1059 -1.2678 O 0 0 0 0 0 0 7.0050 1.7379 -0.1014 O 0 0 0 0 0 0 6.7355 3.0345 -0.6119 C 0 0 0 0 0 0 7.6062 -0.6871 0.8198 O 0 0 0 0 0 0 7.9778 -1.9707 1.2980 C 0 0 0 0 0 0 -3.5792 0.2363 -0.8109 N 0 3 0 0 0 0 -10.4002 -0.1676 1.3457 H 0 0 0 0 0 0 -9.6122 -1.6850 1.7924 H 0 0 0 0 0 0 -9.4433 -0.2686 2.8278 H 0 0 0 0 0 0 -7.9529 1.6215 2.1716 H 0 0 0 0 0 0 -5.9626 2.3308 0.8993 H 0 0 0 0 0 0 -6.3598 -1.1705 -1.6307 H 0 0 0 0 0 0 -8.3452 -1.8611 -0.3427 H 0 0 0 0 0 0 -4.9664 0.8881 -2.2859 H 0 0 0 0 0 0 -4.5637 2.1046 -1.0964 H 0 0 0 0 0 0 -2.8389 0.0333 -2.7925 H 0 0 0 0 0 0 -2.1139 1.3389 -1.8780 H 0 0 0 0 0 0 -1.6208 -1.6645 -1.4740 H 0 0 0 0 0 0 -0.5139 -0.5005 -2.1560 H 0 0 0 0 0 0 -0.4451 0.7426 0.0018 H 0 0 0 0 0 0 -2.3011 -1.4143 1.0686 H 0 0 0 0 0 0 -1.6091 -0.1035 1.9863 H 0 0 0 0 0 0 -2.8005 1.5819 0.6358 H 0 0 0 0 0 0 -3.9280 0.4119 1.2860 H 0 0 0 0 0 0 0.7356 -0.8664 1.4160 H 0 0 0 0 0 0 0.0511 -2.2125 0.5572 H 0 0 0 0 0 0 1.3516 -1.6334 -1.4815 H 0 0 0 0 0 0 2.6014 -2.4378 1.0723 H 0 0 0 0 0 0 2.9955 -2.9583 -0.5698 H 0 0 0 0 0 0 5.5053 -2.4780 0.8579 H 0 0 0 0 0 0 4.3687 2.0736 -0.8726 H 0 0 0 0 0 0 7.6488 3.6286 -0.5805 H 0 0 0 0 0 0 6.4051 2.9938 -1.6507 H 0 0 0 0 0 0 5.9858 3.5516 -0.0118 H 0 0 0 0 0 0 7.8292 -2.7384 0.5375 H 0 0 0 0 0 0 9.0369 -1.9640 1.5556 H 0 0 0 0 0 0 7.4222 -2.2374 2.1978 H 0 0 0 0 0 0 -3.9007 -0.7216 -0.7993 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 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 29 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 12 1 0 0 0 11 14 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ZINC03814287 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_23_16_14_50 > 65.8431 > 0.000106872 > 1 $$$$ ZINC03814281 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.2724 2.3580 0.1885 C 0 0 0 0 0 0 -6.8489 1.0117 0.0346 O 0 0 0 0 0 0 -5.4963 0.7456 -0.0250 C 0 0 0 0 0 0 -4.5006 1.7551 0.0354 C 0 0 0 0 0 0 -3.1504 1.3784 -0.0395 C 0 0 0 0 0 0 -2.7787 0.0442 -0.1570 C 0 0 0 0 0 0 -3.7348 -0.9910 -0.2019 C 0 0 0 0 0 0 -5.1100 -0.6168 -0.1574 C 0 0 0 0 0 0 -6.0931 -1.5684 -0.2463 O 0 0 0 0 0 0 -6.6425 -1.6895 -1.5487 C 0 0 0 0 0 0 -3.2861 -2.2894 -0.3219 O 0 0 0 0 0 0 -3.9956 -3.3024 0.3778 C 0 0 0 0 0 0 -1.3144 -0.0437 -0.2109 C 0 0 0 0 0 0 -0.6094 -1.0452 -0.3414 O 0 0 0 0 0 0 -0.7267 1.3768 -0.1038 C 0 0 1 0 0 0 -1.9640 2.3066 0.0052 C 0 0 0 0 0 0 0.2754 1.5793 1.0654 C 0 0 0 0 0 0 1.5017 0.6356 1.1077 C 0 0 0 0 0 0 2.3272 0.6450 -0.1923 C 0 0 0 0 0 0 3.5090 -0.3359 -0.1052 C 0 0 0 0 0 0 3.6176 -0.0224 2.3425 C 0 0 0 0 0 0 2.4348 0.9623 2.2852 C 0 0 0 0 0 0 5.5854 -0.9003 1.1384 C 0 0 0 0 0 0 6.5625 -0.5678 0.0274 C 0 0 0 0 0 0 6.6462 -1.3896 -1.1183 C 0 0 0 0 0 0 7.5417 -1.0658 -2.1554 C 0 0 0 0 0 0 8.3591 0.0753 -2.0506 C 0 0 0 0 0 0 8.2858 0.8915 -0.9062 C 0 0 0 0 0 0 7.3909 0.5713 0.1328 C 0 0 0 0 0 0 4.3804 -0.0359 1.0652 N 0 3 0 0 0 0 -6.8965 2.7913 1.1162 H 0 0 0 0 0 0 -6.9575 2.9742 -0.6547 H 0 0 0 0 0 0 -8.3612 2.3886 0.2291 H 0 0 0 0 0 0 -4.7500 2.8008 0.1321 H 0 0 0 0 0 0 -7.1449 -0.7741 -1.8631 H 0 0 0 0 0 0 -5.8696 -1.9317 -2.2796 H 0 0 0 0 0 0 -7.3778 -2.4938 -1.5601 H 0 0 0 0 0 0 -4.4005 -2.9460 1.3265 H 0 0 0 0 0 0 -4.8057 -3.7054 -0.2300 H 0 0 0 0 0 0 -3.3171 -4.1258 0.5991 H 0 0 0 0 0 0 -0.2284 1.5784 -1.0515 H 0 0 0 0 0 0 -1.9799 2.8767 0.9350 H 0 0 0 0 0 0 -2.0076 3.0109 -0.8265 H 0 0 0 0 0 0 -0.2698 1.4786 2.0060 H 0 0 0 0 0 0 0.6213 2.6135 1.0377 H 0 0 0 0 0 0 1.1390 -0.3793 1.2765 H 0 0 0 0 0 0 2.6843 1.6536 -0.4076 H 0 0 0 0 0 0 1.7039 0.3572 -1.0405 H 0 0 0 0 0 0 4.0795 -0.2751 -1.0331 H 0 0 0 0 0 0 3.1347 -1.3595 -0.0360 H 0 0 0 0 0 0 3.2520 -1.0280 2.5614 H 0 0 0 0 0 0 4.2754 0.2574 3.1674 H 0 0 0 0 0 0 2.8002 1.9877 2.2045 H 0 0 0 0 0 0 1.8780 0.9133 3.2232 H 0 0 0 0 0 0 6.1021 -0.7520 2.0887 H 0 0 0 0 0 0 5.3055 -1.9551 1.1017 H 0 0 0 0 0 0 6.0333 -2.2751 -1.2161 H 0 0 0 0 0 0 7.6100 -1.6954 -3.0323 H 0 0 0 0 0 0 9.0509 0.3191 -2.8455 H 0 0 0 0 0 0 8.9259 1.7598 -0.8268 H 0 0 0 0 0 0 7.3622 1.2058 1.0076 H 0 0 0 0 0 0 4.7326 0.9003 0.9225 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 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 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 41 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 22 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 30 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 30 62 1 0 0 0 M CHG 1 30 1 M END > ZINC03814281 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 15_R_13_16_17_41 > 83.1783 > 7.32069e-05 > 1 $$$$ ZINC03814289 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.5620 -1.1539 1.9203 C 0 0 0 0 0 0 8.1257 -0.8503 0.6043 O 0 0 0 0 0 0 6.7771 -0.6685 0.3792 C 0 0 0 0 0 0 5.7973 -0.7447 1.4069 C 0 0 0 0 0 0 4.4478 -0.5423 1.0732 C 0 0 0 0 0 0 4.0705 -0.2717 -0.2330 C 0 0 0 0 0 0 5.0130 -0.1915 -1.2698 C 0 0 0 0 0 0 6.3847 -0.3922 -0.9592 C 0 0 0 0 0 0 7.3897 -0.3335 -1.9019 O 0 0 0 0 0 0 7.0388 -0.0945 -3.2562 C 0 0 0 0 0 0 2.6219 -0.1063 -0.3059 C 0 0 0 0 0 0 1.9402 0.1224 -1.3053 O 0 0 0 0 0 0 2.0338 -0.2919 1.1066 C 0 0 1 0 0 0 3.2674 -0.5757 2.0103 C 0 0 0 0 0 0 1.1837 0.9023 1.6176 C 0 0 0 0 0 0 -0.0295 1.3194 0.7514 C 0 0 0 0 0 0 -0.8059 2.4849 1.3869 C 0 0 0 0 0 0 -1.9847 2.9189 0.4963 C 0 0 0 0 0 0 -2.1856 0.6286 -0.4014 C 0 0 0 0 0 0 -1.0101 0.1642 0.4761 C 0 0 0 0 0 0 -4.1019 2.2067 -0.5536 C 0 0 0 0 0 0 -5.2050 1.1641 -0.4862 C 0 0 0 0 0 0 -5.4332 0.2938 -1.5737 C 0 0 0 0 0 0 -6.4532 -0.6759 -1.5034 C 0 0 0 0 0 0 -7.2651 -0.7911 -0.3510 C 0 0 0 0 0 0 -7.0336 0.0908 0.7305 C 0 0 0 0 0 0 -6.0144 1.0619 0.6655 C 0 0 0 0 0 0 -8.3331 -1.8107 -0.2784 N 0 3 0 0 0 0 -9.0009 -1.8709 0.7481 O 0 0 0 0 0 0 -8.4888 -2.5502 -1.2437 O 0 5 0 0 0 0 -2.9016 1.7819 0.2123 N 0 3 0 0 0 0 8.3236 -0.3479 2.6155 H 0 0 0 0 0 0 8.1255 -2.0863 2.2806 H 0 0 0 0 0 0 9.6450 -1.2770 1.9190 H 0 0 0 0 0 0 6.0598 -0.9520 2.4329 H 0 0 0 0 0 0 4.6702 0.0196 -2.2713 H 0 0 0 0 0 0 6.5602 0.8779 -3.3786 H 0 0 0 0 0 0 7.9424 -0.0953 -3.8658 H 0 0 0 0 0 0 6.3812 -0.8746 -3.6419 H 0 0 0 0 0 0 1.4204 -1.1917 1.0727 H 0 0 0 0 0 0 3.3987 0.1759 2.7899 H 0 0 0 0 0 0 3.1960 -1.5534 2.4884 H 0 0 0 0 0 0 1.8408 1.7668 1.7320 H 0 0 0 0 0 0 0.8386 0.6634 2.6244 H 0 0 0 0 0 0 0.3480 1.6840 -0.2051 H 0 0 0 0 0 0 -0.1370 3.3343 1.5404 H 0 0 0 0 0 0 -1.1658 2.2027 2.3781 H 0 0 0 0 0 0 -1.6078 3.3303 -0.4426 H 0 0 0 0 0 0 -2.5296 3.7236 0.9934 H 0 0 0 0 0 0 -2.8652 -0.2127 -0.5439 H 0 0 0 0 0 0 -1.8196 0.9048 -1.3926 H 0 0 0 0 0 0 -0.4988 -0.6520 -0.0369 H 0 0 0 0 0 0 -1.3778 -0.2519 1.4157 H 0 0 0 0 0 0 -3.8380 2.4174 -1.5921 H 0 0 0 0 0 0 -4.5007 3.1371 -0.1444 H 0 0 0 0 0 0 -4.8385 0.3595 -2.4750 H 0 0 0 0 0 0 -6.6204 -1.3360 -2.3443 H 0 0 0 0 0 0 -7.6514 0.0238 1.6162 H 0 0 0 0 0 0 -5.8779 1.7279 1.5064 H 0 0 0 0 0 0 -3.2489 1.4589 1.1045 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 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 15 44 1 0 0 0 16 20 1 0 0 0 16 17 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 31 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 60 1 0 0 0 M CHG 3 28 1 30 -1 31 1 M END > ZINC03814289 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_40 > 82.0756 > 6.54395e-05 > 1 $$$$ ZINC03814288 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -8.3355 -2.0642 0.6916 C 0 0 0 0 0 0 -7.9230 -0.7468 0.3619 O 0 0 0 0 0 0 -6.5733 -0.4649 0.3270 C 0 0 0 0 0 0 -5.5665 -1.4352 0.5860 C 0 0 0 0 0 0 -4.2182 -1.0461 0.5240 C 0 0 0 0 0 0 -3.8674 0.2591 0.2155 C 0 0 0 0 0 0 -4.8369 1.2401 -0.0437 C 0 0 0 0 0 0 -6.2082 0.8729 0.0125 C 0 0 0 0 0 0 -7.2383 1.7583 -0.2264 O 0 0 0 0 0 0 -6.9193 3.1108 -0.5154 C 0 0 0 0 0 0 -2.4139 0.3954 0.2193 C 0 0 0 0 0 0 -1.7535 1.4133 0.0096 O 0 0 0 0 0 0 -1.7925 -0.9717 0.5660 C 0 0 1 0 0 0 -3.0112 -1.9185 0.7586 C 0 0 0 0 0 0 -0.7813 -1.5093 -0.4817 C 0 0 0 0 0 0 0.4357 -0.6096 -0.8062 C 0 0 0 0 0 0 1.3764 -1.2769 -1.8235 C 0 0 0 0 0 0 2.5610 -0.3575 -2.1714 C 0 0 0 0 0 0 2.4407 0.6881 0.0636 C 0 0 0 0 0 0 1.2530 -0.2154 0.4384 C 0 0 0 0 0 0 4.5455 0.8112 -1.2796 C 0 0 0 0 0 0 5.4538 1.0528 -0.0734 C 0 0 0 0 0 0 5.4634 2.3447 0.5024 C 0 0 0 0 0 0 6.3107 2.6426 1.5848 C 0 0 0 0 0 0 7.1663 1.6543 2.0996 C 0 0 0 0 0 0 7.1679 0.3657 1.5355 C 0 0 0 0 0 0 6.3143 0.0439 0.4562 C 0 0 0 0 0 0 6.3346 -1.3349 -0.0720 N 0 3 0 0 0 0 7.4055 -1.9217 -0.1165 O 0 0 0 0 0 0 5.2637 -1.8213 -0.4305 O 0 5 0 0 0 0 3.3151 0.0399 -0.9528 N 0 3 0 0 0 0 -7.9696 -2.7905 -0.0353 H 0 0 0 0 0 0 -8.0017 -2.3489 1.6902 H 0 0 0 0 0 0 -9.4244 -2.1110 0.6833 H 0 0 0 0 0 0 -5.8076 -2.4590 0.8272 H 0 0 0 0 0 0 -4.5144 2.2432 -0.2775 H 0 0 0 0 0 0 -6.3782 3.5781 0.3083 H 0 0 0 0 0 0 -6.3321 3.1953 -1.4307 H 0 0 0 0 0 0 -7.8416 3.6724 -0.6636 H 0 0 0 0 0 0 -1.2959 -0.8531 1.5285 H 0 0 0 0 0 0 -3.0156 -2.7467 0.0487 H 0 0 0 0 0 0 -3.0390 -2.3340 1.7667 H 0 0 0 0 0 0 -1.3214 -1.7088 -1.4094 H 0 0 0 0 0 0 -0.4247 -2.4812 -0.1376 H 0 0 0 0 0 0 0.0659 0.3024 -1.2769 H 0 0 0 0 0 0 0.8259 -1.5183 -2.7350 H 0 0 0 0 0 0 1.7427 -2.2280 -1.4320 H 0 0 0 0 0 0 2.2007 0.5333 -2.6900 H 0 0 0 0 0 0 3.2242 -0.8783 -2.8647 H 0 0 0 0 0 0 3.0040 0.9108 0.9708 H 0 0 0 0 0 0 2.0745 1.6429 -0.3194 H 0 0 0 0 0 0 0.6238 0.3200 1.1512 H 0 0 0 0 0 0 1.6057 -1.1091 0.9564 H 0 0 0 0 0 0 5.1228 0.2894 -2.0455 H 0 0 0 0 0 0 4.2646 1.7672 -1.7260 H 0 0 0 0 0 0 4.8322 3.1323 0.1133 H 0 0 0 0 0 0 6.3169 3.6353 2.0159 H 0 0 0 0 0 0 7.8254 1.8852 2.9260 H 0 0 0 0 0 0 7.8300 -0.3880 1.9408 H 0 0 0 0 0 0 3.6536 -0.8277 -0.5478 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 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 15 44 1 0 0 0 16 20 1 0 0 0 16 17 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 31 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 60 1 0 0 0 M CHG 3 28 1 30 -1 31 1 M END > ZINC03814288 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_40 > 72.4629 > 5.52068e-05 > 1 $$$$ ZINC03789953 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.4650 -2.4407 0.1675 C 0 0 0 0 0 0 8.1087 -1.0999 -0.1321 O 0 0 0 0 0 0 6.7717 -0.7639 -0.1753 C 0 0 0 0 0 0 5.7255 -1.6902 0.0886 C 0 0 0 0 0 0 4.3943 -1.2468 0.0196 C 0 0 0 0 0 0 4.0980 0.0695 -0.2986 C 0 0 0 0 0 0 5.1074 1.0073 -0.5656 C 0 0 0 0 0 0 6.4624 0.5848 -0.5027 C 0 0 0 0 0 0 7.5285 1.4253 -0.7457 O 0 0 0 0 0 0 7.2640 2.7721 -1.1074 C 0 0 0 0 0 0 2.6512 0.2642 -0.3037 C 0 0 0 0 0 0 2.0320 1.2966 -0.5620 O 0 0 0 0 0 0 1.9734 -1.0739 0.0509 C 0 0 1 0 0 0 3.1524 -2.0647 0.2681 C 0 0 0 0 0 0 1.0150 -1.0126 1.2705 C 0 0 0 0 0 0 -0.1546 -0.0017 1.1919 C 0 0 0 0 0 0 -1.0475 -0.0702 2.4422 C 0 0 0 0 0 0 -2.1832 0.9672 2.3722 C 0 0 0 0 0 0 -2.1723 0.8542 -0.0932 C 0 0 0 0 0 0 -1.0373 -0.1842 -0.0570 C 0 0 0 0 0 0 -4.1700 1.7152 1.1126 C 0 0 0 0 0 0 -5.1991 1.2812 0.0829 C 0 0 0 0 0 0 -5.3073 1.9590 -1.1502 C 0 0 0 0 0 0 -6.2608 1.5462 -2.0996 C 0 0 0 0 0 0 -7.1104 0.4575 -1.8225 C 0 0 0 0 0 0 -7.0203 -0.2307 -0.5911 C 0 0 0 0 0 0 -6.0589 0.1946 0.3574 C 0 0 0 0 0 0 -7.9065 -1.3767 -0.2981 N 0 3 0 0 0 0 -8.7684 -1.6686 -1.1181 O 0 0 0 0 0 0 -7.7175 -1.9856 0.7504 O 0 5 0 0 0 0 -3.0028 0.7959 1.1422 N 0 3 0 0 0 0 8.1260 -2.7308 1.1628 H 0 0 0 0 0 0 8.0624 -3.1352 -0.5710 H 0 0 0 0 0 0 9.5507 -2.5351 0.1496 H 0 0 0 0 0 0 5.9241 -2.7206 0.3403 H 0 0 0 0 0 0 4.8268 2.0202 -0.8109 H 0 0 0 0 0 0 8.2084 3.2894 -1.2769 H 0 0 0 0 0 0 6.6861 2.8314 -2.0306 H 0 0 0 0 0 0 6.7365 3.3021 -0.3134 H 0 0 0 0 0 0 1.4217 -1.3876 -0.8346 H 0 0 0 0 0 0 3.1789 -2.4704 1.2803 H 0 0 0 0 0 0 3.1070 -2.8995 -0.4324 H 0 0 0 0 0 0 1.6065 -0.7890 2.1606 H 0 0 0 0 0 0 0.6120 -2.0133 1.4324 H 0 0 0 0 0 0 0.2690 1.0035 1.1684 H 0 0 0 0 0 0 -0.4467 0.1114 3.3358 H 0 0 0 0 0 0 -1.4604 -1.0742 2.5566 H 0 0 0 0 0 0 -1.7658 1.9761 2.3985 H 0 0 0 0 0 0 -2.8130 0.8665 3.2582 H 0 0 0 0 0 0 -2.7851 0.6680 -0.9764 H 0 0 0 0 0 0 -1.7530 1.8557 -0.2107 H 0 0 0 0 0 0 -0.4392 -0.0724 -0.9628 H 0 0 0 0 0 0 -1.4460 -1.1958 -0.0868 H 0 0 0 0 0 0 -3.8439 2.7392 0.9187 H 0 0 0 0 0 0 -4.6624 1.7301 2.0870 H 0 0 0 0 0 0 -4.6716 2.8034 -1.3815 H 0 0 0 0 0 0 -6.3491 2.0671 -3.0439 H 0 0 0 0 0 0 -7.8403 0.1515 -2.5603 H 0 0 0 0 0 0 -5.9991 -0.3217 1.3055 H 0 0 0 0 0 0 -3.3895 -0.1368 1.1814 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 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 15 44 1 0 0 0 16 20 1 0 0 0 16 17 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 31 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 60 1 0 0 0 M CHG 3 28 1 30 -1 31 1 M END > ZINC03789953 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_40 > 80.623 > 5.04241e-05 > 1 $$$$ ZINC03814248 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.4148 -2.5742 1.3274 C 0 0 0 0 0 0 -3.2046 -1.9179 0.6598 C 0 0 0 0 0 0 -2.1194 -2.4984 0.7341 O 0 0 0 0 0 0 -3.3408 -0.7238 0.0241 N 0 0 0 0 0 0 -2.1514 -0.0598 -0.5335 C 0 0 0 0 0 0 -1.2304 0.5462 0.5522 C 0 0 0 0 0 0 0.1236 1.0554 0.0174 C 0 0 0 0 0 0 1.0408 -0.1005 -0.4351 C 0 0 0 0 0 0 2.4274 0.3972 -0.8776 C 0 0 0 0 0 0 2.2427 2.3448 0.6162 C 0 0 0 0 0 0 0.8561 1.8792 1.0930 C 0 0 0 0 0 0 4.4744 1.5961 -0.1291 C 0 0 0 0 0 0 5.4011 0.3959 -0.1484 C 0 0 0 0 0 0 5.8490 -0.1699 1.0657 C 0 0 0 0 0 0 6.6944 -1.2958 1.0499 C 0 0 0 0 0 0 7.0979 -1.8578 -0.1759 C 0 0 0 0 0 0 6.6612 -1.2913 -1.3881 C 0 0 0 0 0 0 5.8161 -0.1651 -1.3764 C 0 0 0 0 0 0 -4.5976 -0.0791 -0.1629 C 0 0 0 0 0 0 -4.8148 1.2139 0.3520 C 0 0 0 0 0 0 -6.0551 1.8323 0.1183 C 0 0 0 0 0 0 -7.0404 1.2541 -0.5909 N 0 0 0 0 0 0 -6.8283 0.0267 -1.0994 C 0 0 0 0 0 0 -5.6254 -0.6775 -0.9190 C 0 0 0 0 0 0 3.0827 1.1928 0.1959 N 0 3 0 0 0 0 -5.0590 -3.0421 0.5838 H 0 0 0 0 0 0 -4.0865 -3.3518 2.0176 H 0 0 0 0 0 0 -4.9975 -1.8508 1.8979 H 0 0 0 0 0 0 -1.6172 -0.7915 -1.1398 H 0 0 0 0 0 0 -2.4577 0.7205 -1.2323 H 0 0 0 0 0 0 -1.7625 1.3683 1.0320 H 0 0 0 0 0 0 -1.0450 -0.1814 1.3439 H 0 0 0 0 0 0 -0.0714 1.7062 -0.8375 H 0 0 0 0 0 0 1.1483 -0.8280 0.3722 H 0 0 0 0 0 0 0.5889 -0.6464 -1.2639 H 0 0 0 0 0 0 2.3363 1.0000 -1.7831 H 0 0 0 0 0 0 3.0372 -0.4689 -1.1391 H 0 0 0 0 0 0 2.1362 3.0467 -0.2136 H 0 0 0 0 0 0 2.7326 2.8889 1.4258 H 0 0 0 0 0 0 0.2555 2.7497 1.3646 H 0 0 0 0 0 0 0.9577 1.2899 2.0066 H 0 0 0 0 0 0 4.5089 2.1234 -1.0845 H 0 0 0 0 0 0 4.8522 2.2931 0.6215 H 0 0 0 0 0 0 5.5629 0.2510 2.0195 H 0 0 0 0 0 0 7.0431 -1.7295 1.9775 H 0 0 0 0 0 0 7.7512 -2.7198 -0.1867 H 0 0 0 0 0 0 6.9829 -1.7214 -2.3270 H 0 0 0 0 0 0 5.4989 0.2581 -2.3194 H 0 0 0 0 0 0 -4.0619 1.7273 0.9288 H 0 0 0 0 0 0 -6.2583 2.8190 0.5078 H 0 0 0 0 0 0 -7.6364 -0.4039 -1.6721 H 0 0 0 0 0 0 -5.5052 -1.6533 -1.3666 H 0 0 0 0 0 0 3.1620 0.5774 0.9940 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 1 0 0 0 4 5 1 0 0 0 4 19 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 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 42 1 0 0 0 12 43 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 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 M CHG 1 25 1 M END > ZINC03814248 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 24.2227 > 9.38301e-05 > 1 $$$$ ZINC03814242 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.4574 -3.0829 0.8426 C 0 0 0 0 0 0 -3.5800 -2.0411 0.8475 C 0 0 0 0 0 0 -4.5668 -2.2933 1.5356 O 0 0 0 0 0 0 -3.4439 -0.8917 0.1244 N 0 0 0 0 0 0 -2.1243 -0.4736 -0.3895 C 0 0 0 0 0 0 -1.2345 0.1684 0.7033 C 0 0 0 0 0 0 0.0764 0.7800 0.1675 C 0 0 0 0 0 0 1.0600 -0.2844 -0.3570 C 0 0 0 0 0 0 2.3849 0.3433 -0.8289 C 0 0 0 0 0 0 2.1021 2.2131 0.7517 C 0 0 0 0 0 0 0.7780 1.6129 1.2561 C 0 0 0 0 0 0 4.3523 1.6917 -0.1196 C 0 0 0 0 0 0 5.3763 0.5783 -0.2266 C 0 0 0 0 0 0 5.9272 0.0109 0.9436 C 0 0 0 0 0 0 6.8638 -1.0360 0.8466 C 0 0 0 0 0 0 7.2557 -1.5171 -0.4168 C 0 0 0 0 0 0 6.7161 -0.9480 -1.5856 C 0 0 0 0 0 0 5.7797 0.0994 -1.4927 C 0 0 0 0 0 0 -4.5657 -0.0281 -0.1432 C 0 0 0 0 0 0 -5.8418 -0.5610 -0.4609 C 0 0 0 0 0 0 -6.9296 0.2850 -0.7488 C 0 0 0 0 0 0 -6.7613 1.6807 -0.7332 C 0 0 0 0 0 0 -5.5018 2.2278 -0.4315 C 0 0 0 0 0 0 -4.4132 1.3818 -0.1431 C 0 0 0 0 0 0 3.0171 1.1552 0.2479 N 0 3 0 0 0 0 -1.5517 -2.7085 1.3138 H 0 0 0 0 0 0 -2.7725 -3.9661 1.3996 H 0 0 0 0 0 0 -2.2334 -3.4061 -0.1735 H 0 0 0 0 0 0 -1.6174 -1.3148 -0.8601 H 0 0 0 0 0 0 -2.2683 0.2328 -1.2082 H 0 0 0 0 0 0 -1.8059 0.9492 1.2061 H 0 0 0 0 0 0 -1.0073 -0.5549 1.4860 H 0 0 0 0 0 0 -0.1811 1.4514 -0.6547 H 0 0 0 0 0 0 1.2566 -1.0264 0.4192 H 0 0 0 0 0 0 0.6160 -0.8324 -1.1894 H 0 0 0 0 0 0 2.2093 0.9679 -1.7070 H 0 0 0 0 0 0 3.0537 -0.4583 -1.1459 H 0 0 0 0 0 0 1.9050 2.9386 -0.0403 H 0 0 0 0 0 0 2.5777 2.7616 1.5670 H 0 0 0 0 0 0 0.1198 2.4192 1.5868 H 0 0 0 0 0 0 0.9608 0.9965 2.1385 H 0 0 0 0 0 0 4.2976 2.2545 -1.0536 H 0 0 0 0 0 0 4.7028 2.3914 0.6417 H 0 0 0 0 0 0 5.6527 0.3723 1.9249 H 0 0 0 0 0 0 7.2925 -1.4694 1.7403 H 0 0 0 0 0 0 7.9798 -2.3173 -0.4900 H 0 0 0 0 0 0 7.0300 -1.3142 -2.5538 H 0 0 0 0 0 0 5.3848 0.5275 -2.4037 H 0 0 0 0 0 0 -6.0056 -1.6291 -0.4862 H 0 0 0 0 0 0 -7.8959 -0.1402 -0.9798 H 0 0 0 0 0 0 -7.5984 2.3287 -0.9513 H 0 0 0 0 0 0 -5.3738 3.3005 -0.4189 H 0 0 0 0 0 0 -3.4669 1.8430 0.0855 H 0 0 0 0 0 0 3.1891 0.5231 1.0177 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 1 0 0 0 4 5 1 0 0 0 4 19 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 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 42 1 0 0 0 12 43 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 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 M CHG 1 25 1 M END > ZINC03814242 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 69.2119 > 7.88578e-05 > 1 $$$$ ZINC03814247 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.9049 -3.3134 -0.7763 C 0 0 0 0 0 0 3.0750 -2.3269 -0.8309 C 0 0 0 0 0 0 4.0422 -2.6500 -1.5170 O 0 0 0 0 0 0 3.0023 -1.1460 -0.1509 N 0 0 0 0 0 0 1.7106 -0.6463 0.3614 C 0 0 0 0 0 0 0.8357 -0.0061 -0.7446 C 0 0 0 0 0 0 -0.4414 0.6813 -0.2182 C 0 0 0 0 0 0 -1.4647 -0.3195 0.3538 C 0 0 0 0 0 0 -2.7559 0.3820 0.8157 C 0 0 0 0 0 0 -2.4101 2.1802 -0.8338 C 0 0 0 0 0 0 -1.1189 1.5050 -1.3290 C 0 0 0 0 0 0 -4.6707 1.7899 0.0783 C 0 0 0 0 0 0 -5.7408 0.7270 0.2361 C 0 0 0 0 0 0 -6.3296 0.1428 -0.9072 C 0 0 0 0 0 0 -7.3096 -0.8579 -0.7626 C 0 0 0 0 0 0 -7.7071 -1.2756 0.5213 C 0 0 0 0 0 0 -7.1297 -0.6892 1.6631 C 0 0 0 0 0 0 -6.1498 0.3120 1.5227 C 0 0 0 0 0 0 4.1677 -0.3272 0.0683 C 0 0 0 0 0 0 5.4219 -0.9074 0.3929 C 0 0 0 0 0 0 6.5529 -0.1027 0.6312 C 0 0 0 0 0 0 6.4504 1.2965 0.5584 C 0 0 0 0 0 0 5.2148 1.8901 0.2491 C 0 0 0 0 0 0 4.0822 1.0872 0.0101 C 0 0 0 0 0 0 7.5343 2.0718 0.7904 F 0 0 0 0 0 0 -3.3645 1.1823 -0.2832 N 0 3 0 0 0 0 1.0130 -2.9149 -1.2541 H 0 0 0 0 0 0 2.1724 -4.2310 -1.3016 H 0 0 0 0 0 0 1.6761 -3.5869 0.2532 H 0 0 0 0 0 0 1.1718 -1.4443 0.8704 H 0 0 0 0 0 0 1.8979 0.0837 1.1501 H 0 0 0 0 0 0 1.4336 0.7303 -1.2823 H 0 0 0 0 0 0 0.5675 -0.7466 -1.4977 H 0 0 0 0 0 0 -0.1459 1.3696 0.5768 H 0 0 0 0 0 0 -1.7023 -1.0792 -0.3933 H 0 0 0 0 0 0 -1.0358 -0.8568 1.2010 H 0 0 0 0 0 0 -2.5437 1.0289 1.6692 H 0 0 0 0 0 0 -3.4553 -0.3779 1.1676 H 0 0 0 0 0 0 -2.1728 2.9243 -0.0705 H 0 0 0 0 0 0 -2.8706 2.7196 -1.6638 H 0 0 0 0 0 0 -0.4304 2.2695 -1.6952 H 0 0 0 0 0 0 -1.3384 0.8662 -2.1868 H 0 0 0 0 0 0 -4.5805 2.3828 0.9906 H 0 0 0 0 0 0 -4.9994 2.4766 -0.7043 H 0 0 0 0 0 0 -6.0513 0.4565 -1.9036 H 0 0 0 0 0 0 -7.7673 -1.3036 -1.6355 H 0 0 0 0 0 0 -8.4646 -2.0401 0.6309 H 0 0 0 0 0 0 -7.4480 -1.0062 2.6471 H 0 0 0 0 0 0 -5.7262 0.7550 2.4136 H 0 0 0 0 0 0 5.5361 -1.9800 0.4618 H 0 0 0 0 0 0 7.5032 -0.5576 0.8700 H 0 0 0 0 0 0 5.1442 2.9663 0.1955 H 0 0 0 0 0 0 3.1564 1.5847 -0.2261 H 0 0 0 0 0 0 -3.5734 0.5316 -1.0280 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 19 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 26 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ZINC03814247 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 67.207 > 7.16703e-05 > 1 $$$$ ZINC03814243 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.7430 -4.4149 0.7695 C 0 0 0 0 0 0 -2.4126 -3.0728 0.0918 C 0 0 0 0 0 0 -3.5610 -2.0472 0.1579 C 0 0 0 0 0 0 -4.6577 -2.4355 0.5592 O 0 0 0 0 0 0 -3.3333 -0.7588 -0.2257 N 0 0 0 0 0 0 -2.0244 -0.2977 -0.7237 C 0 0 0 0 0 0 -1.1889 0.3178 0.4186 C 0 0 0 0 0 0 0.1550 0.9248 -0.0327 C 0 0 0 0 0 0 1.1700 -0.1428 -0.4857 C 0 0 0 0 0 0 2.5233 0.4827 -0.8723 C 0 0 0 0 0 0 2.1375 2.3603 0.6773 C 0 0 0 0 0 0 0.7834 1.7619 1.0964 C 0 0 0 0 0 0 4.4398 1.8355 -0.0418 C 0 0 0 0 0 0 5.4686 0.7219 -0.0770 C 0 0 0 0 0 0 5.9415 0.1593 1.1291 C 0 0 0 0 0 0 6.8825 -0.8878 1.0979 C 0 0 0 0 0 0 7.3564 -1.3737 -0.1352 C 0 0 0 0 0 0 6.8947 -0.8093 -1.3391 C 0 0 0 0 0 0 5.9542 0.2382 -1.3120 C 0 0 0 0 0 0 -4.3671 0.2259 -0.1460 C 0 0 0 0 0 0 -5.0058 0.5030 1.0862 C 0 0 0 0 0 0 -6.0022 1.4947 1.1661 C 0 0 0 0 0 0 -6.3683 2.2208 0.0174 C 0 0 0 0 0 0 -5.7399 1.9518 -1.2129 C 0 0 0 0 0 0 -4.7431 0.9602 -1.2951 C 0 0 0 0 0 0 3.0834 1.3002 0.2398 N 0 3 0 0 0 0 -3.5946 -4.9004 0.2903 H 0 0 0 0 0 0 -1.8989 -5.1020 0.7151 H 0 0 0 0 0 0 -2.9935 -4.2767 1.8222 H 0 0 0 0 0 0 -2.1724 -3.2575 -0.9552 H 0 0 0 0 0 0 -1.5251 -2.6574 0.5665 H 0 0 0 0 0 0 -1.4817 -1.0930 -1.2313 H 0 0 0 0 0 0 -2.1691 0.4579 -1.4951 H 0 0 0 0 0 0 -1.7893 1.1034 0.8826 H 0 0 0 0 0 0 -1.0219 -0.4216 1.2032 H 0 0 0 0 0 0 -0.0469 1.5933 -0.8726 H 0 0 0 0 0 0 1.3147 -0.8805 0.3060 H 0 0 0 0 0 0 0.7814 -0.6956 -1.3422 H 0 0 0 0 0 0 2.4061 1.1029 -1.7631 H 0 0 0 0 0 0 3.2114 -0.3204 -1.1404 H 0 0 0 0 0 0 1.9925 3.0820 -0.1294 H 0 0 0 0 0 0 2.5583 2.9129 1.5195 H 0 0 0 0 0 0 0.1048 2.5694 1.3794 H 0 0 0 0 0 0 0.9073 1.1491 1.9915 H 0 0 0 0 0 0 4.4463 2.3944 -0.9797 H 0 0 0 0 0 0 4.7397 2.5384 0.7379 H 0 0 0 0 0 0 5.6031 0.5244 2.0888 H 0 0 0 0 0 0 7.2516 -1.3175 2.0194 H 0 0 0 0 0 0 8.0838 -2.1740 -0.1576 H 0 0 0 0 0 0 7.2715 -1.1792 -2.2832 H 0 0 0 0 0 0 5.6200 0.6627 -2.2486 H 0 0 0 0 0 0 -4.7435 -0.0526 1.9754 H 0 0 0 0 0 0 -6.4933 1.6916 2.1084 H 0 0 0 0 0 0 -7.1397 2.9754 0.0782 H 0 0 0 0 0 0 -6.0321 2.5005 -2.0968 H 0 0 0 0 0 0 -4.2883 0.7566 -2.2532 H 0 0 0 0 0 0 3.2041 0.6721 1.0224 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 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 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 26 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 M CHG 1 26 1 M END > ZINC03814243 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 73.711 > 6.44193e-05 > 1 $$$$ ZINC03814246 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.1252 -3.5038 -0.6582 C 0 0 0 0 0 0 3.2623 -2.4806 -0.7288 C 0 0 0 0 0 0 4.2545 -2.7977 -1.3813 O 0 0 0 0 0 0 3.1344 -1.2764 -0.0996 N 0 0 0 0 0 0 1.8144 -0.8031 0.3644 C 0 0 0 0 0 0 0.9527 -0.2241 -0.7847 C 0 0 0 0 0 0 -0.3049 0.5304 -0.3067 C 0 0 0 0 0 0 -1.3477 -0.3983 0.3448 C 0 0 0 0 0 0 -2.6146 0.3712 0.7639 C 0 0 0 0 0 0 -2.2363 2.0325 -1.0181 C 0 0 0 0 0 0 -0.9696 1.2859 -1.4720 C 0 0 0 0 0 0 -4.4962 1.7767 -0.0587 C 0 0 0 0 0 0 -5.5945 0.7605 0.1876 C 0 0 0 0 0 0 -6.2130 0.1110 -0.9035 C 0 0 0 0 0 0 -7.2197 -0.8468 -0.6760 C 0 0 0 0 0 0 -7.6142 -1.1567 0.6391 C 0 0 0 0 0 0 -7.0069 -0.5048 1.7288 C 0 0 0 0 0 0 -6.0003 0.4539 1.5053 C 0 0 0 0 0 0 4.2613 -0.3982 0.0964 C 0 0 0 0 0 0 5.5424 -0.9047 0.4386 C 0 0 0 0 0 0 6.6318 -0.0377 0.6524 C 0 0 0 0 0 0 6.4599 1.3538 0.5391 C 0 0 0 0 0 0 5.1961 1.8747 0.2138 C 0 0 0 0 0 0 4.1086 1.0083 -0.0020 C 0 0 0 0 0 0 5.0168 3.2122 0.1117 F 0 0 0 0 0 0 -3.2121 1.1060 -0.3860 N 0 3 0 0 0 0 1.2316 -3.1539 -1.1697 H 0 0 0 0 0 0 2.4340 -4.4317 -1.1411 H 0 0 0 0 0 0 1.8832 -3.7442 0.3766 H 0 0 0 0 0 0 1.9605 -0.0449 1.1349 H 0 0 0 0 0 0 1.2815 -1.5982 0.8844 H 0 0 0 0 0 0 0.6660 -1.0121 -1.4806 H 0 0 0 0 0 0 1.5650 0.4577 -1.3759 H 0 0 0 0 0 0 0.0121 1.2695 0.4325 H 0 0 0 0 0 0 -1.6127 -1.2037 -0.3428 H 0 0 0 0 0 0 -0.9233 -0.8836 1.2252 H 0 0 0 0 0 0 -2.3760 1.0728 1.5657 H 0 0 0 0 0 0 -3.3310 -0.3407 1.1764 H 0 0 0 0 0 0 -1.9703 2.8246 -0.3149 H 0 0 0 0 0 0 -2.6904 2.5212 -1.8823 H 0 0 0 0 0 0 -0.2640 2.0012 -1.8997 H 0 0 0 0 0 0 -1.2147 0.5907 -2.2773 H 0 0 0 0 0 0 -4.3787 2.4328 0.8062 H 0 0 0 0 0 0 -4.8139 2.4131 -0.8871 H 0 0 0 0 0 0 -5.9373 0.3419 -1.9231 H 0 0 0 0 0 0 -7.7001 -1.3421 -1.5091 H 0 0 0 0 0 0 -8.3921 -1.8882 0.8123 H 0 0 0 0 0 0 -7.3228 -0.7386 2.7366 H 0 0 0 0 0 0 -5.5538 0.9488 2.3567 H 0 0 0 0 0 0 5.7094 -1.9684 0.5401 H 0 0 0 0 0 0 7.6019 -0.4425 0.9034 H 0 0 0 0 0 0 7.2929 2.0221 0.7019 H 0 0 0 0 0 0 3.1623 1.4583 -0.2498 H 0 0 0 0 0 0 -3.4476 0.4087 -1.0788 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 19 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 26 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 1 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ZINC03814246 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 67.7021 > 7.20376e-05 > 1 $$$$ ZINC03814244 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.6910 3.0605 0.9452 C 0 0 0 0 0 0 2.8194 2.0272 1.0100 C 0 0 0 0 0 0 3.7774 2.2940 1.7321 O 0 0 0 0 0 0 2.7188 0.8661 0.3013 N 0 0 0 0 0 0 1.4246 0.4229 -0.2529 C 0 0 0 0 0 0 0.4947 -0.1976 0.8186 C 0 0 0 0 0 0 -0.8031 -0.8064 0.2485 C 0 0 0 0 0 0 -1.7615 0.2592 -0.3191 C 0 0 0 0 0 0 -3.0765 -0.3633 -0.8242 C 0 0 0 0 0 0 -2.8585 -2.2159 0.7863 C 0 0 0 0 0 0 -1.5453 -1.6207 1.3243 C 0 0 0 0 0 0 -5.0765 -1.6862 -0.1595 C 0 0 0 0 0 0 -6.0869 -0.5656 -0.3108 C 0 0 0 0 0 0 -6.6682 0.0203 0.8354 C 0 0 0 0 0 0 -7.5921 1.0740 0.6976 C 0 0 0 0 0 0 -7.9410 1.5432 -0.5828 C 0 0 0 0 0 0 -7.3711 0.9557 -1.7278 C 0 0 0 0 0 0 -6.4473 -0.0984 -1.5941 C 0 0 0 0 0 0 3.8605 0.0181 0.0818 C 0 0 0 0 0 0 3.7407 -1.3912 0.1450 C 0 0 0 0 0 0 4.8539 -2.2170 -0.0978 C 0 0 0 0 0 0 6.1017 -1.6522 -0.4178 C 0 0 0 0 0 0 6.2460 -0.2470 -0.4997 C 0 0 0 0 0 0 5.1242 0.5681 -0.2518 C 0 0 0 0 0 0 7.4229 0.3946 -0.8169 O 0 0 0 0 0 0 8.5908 -0.3933 -0.9958 C 0 0 0 0 0 0 -3.7484 -1.1566 0.2423 N 0 3 0 0 0 0 0.7731 2.6906 1.3957 H 0 0 0 0 0 0 1.9830 3.9582 1.4914 H 0 0 0 0 0 0 1.4978 3.3588 -0.0847 H 0 0 0 0 0 0 0.9335 1.2490 -0.7653 H 0 0 0 0 0 0 1.6070 -0.3049 -1.0449 H 0 0 0 0 0 0 1.0435 -0.9759 1.3493 H 0 0 0 0 0 0 0.2474 0.5371 1.5842 H 0 0 0 0 0 0 -0.5251 -1.4893 -0.5573 H 0 0 0 0 0 0 -1.9757 1.0124 0.4416 H 0 0 0 0 0 0 -1.2880 0.7935 -1.1441 H 0 0 0 0 0 0 -2.8794 -1.0001 -1.6889 H 0 0 0 0 0 0 -3.7283 0.4399 -1.1713 H 0 0 0 0 0 0 -2.6434 -2.9524 0.0092 H 0 0 0 0 0 0 -3.3636 -2.7506 1.5929 H 0 0 0 0 0 0 -0.9046 -2.4283 1.6846 H 0 0 0 0 0 0 -1.7500 -0.9923 2.1934 H 0 0 0 0 0 0 -4.9983 -2.2606 -1.0848 H 0 0 0 0 0 0 -5.4562 -2.3738 0.5988 H 0 0 0 0 0 0 -6.4269 -0.3316 1.8287 H 0 0 0 0 0 0 -8.0440 1.5216 1.5726 H 0 0 0 0 0 0 -8.6555 2.3486 -0.6874 H 0 0 0 0 0 0 -7.6522 1.3129 -2.7094 H 0 0 0 0 0 0 -6.0287 -0.5407 -2.4876 H 0 0 0 0 0 0 2.8035 -1.8636 0.3888 H 0 0 0 0 0 0 4.7544 -3.2909 -0.0378 H 0 0 0 0 0 0 6.9326 -2.3171 -0.5984 H 0 0 0 0 0 0 5.2547 1.6386 -0.3226 H 0 0 0 0 0 0 8.8283 -0.9647 -0.0975 H 0 0 0 0 0 0 9.4375 0.2611 -1.2028 H 0 0 0 0 0 0 8.4865 -1.0741 -1.8416 H 0 0 0 0 0 0 -3.9383 -0.5137 0.9989 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 5 1 0 0 0 4 19 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 6 34 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 27 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 M CHG 1 27 1 M END > ZINC03814244 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 70.7297 > 8.75755e-05 > 1 $$$$ ZINC03814245 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.1850 -2.6912 -0.3815 C 0 0 0 0 0 0 3.6982 -2.6892 -0.0222 C 0 0 0 0 0 0 3.1209 -3.7726 0.0769 O 0 0 0 0 0 0 3.0567 -1.5086 0.1741 N 0 0 0 0 0 0 1.6610 -1.4963 0.6343 C 0 0 0 0 0 0 0.6787 -1.6483 -0.5456 C 0 0 0 0 0 0 -0.7969 -1.7812 -0.1209 C 0 0 0 0 0 0 -1.3617 -0.4858 0.4932 C 0 0 0 0 0 0 -2.8504 -0.6306 0.8579 C 0 0 0 0 0 0 -3.1558 -2.3168 -0.9143 C 0 0 0 0 0 0 -1.6761 -2.1931 -1.3151 C 0 0 0 0 0 0 -5.1198 -1.0983 -0.0487 C 0 0 0 0 0 0 -5.6821 0.2951 0.1566 C 0 0 0 0 0 0 -5.9687 0.7641 1.4577 C 0 0 0 0 0 0 -6.4727 2.0656 1.6438 C 0 0 0 0 0 0 -6.6962 2.9006 0.5330 C 0 0 0 0 0 0 -6.4211 2.4336 -0.7660 C 0 0 0 0 0 0 -5.9166 1.1328 -0.9561 C 0 0 0 0 0 0 3.6890 -0.2510 -0.0210 C 0 0 0 0 0 0 3.9636 0.5799 1.0856 C 0 0 0 0 0 0 4.5720 1.8361 0.8960 C 0 0 0 0 0 0 4.9058 2.2824 -0.4068 C 0 0 0 0 0 0 4.6165 1.4502 -1.5060 C 0 0 0 0 0 0 4.0115 0.1929 -1.3213 C 0 0 0 0 0 0 5.4984 3.4938 -0.6844 O 0 0 0 0 0 0 5.8868 4.3175 0.4056 C 0 0 0 0 0 0 -3.6604 -1.0514 -0.3191 N 0 3 0 0 0 0 5.7530 -2.0515 0.2941 H 0 0 0 0 0 0 5.5907 -3.7002 -0.3049 H 0 0 0 0 0 0 5.3350 -2.3462 -1.4038 H 0 0 0 0 0 0 1.4644 -0.5662 1.1668 H 0 0 0 0 0 0 1.5038 -2.2914 1.3661 H 0 0 0 0 0 0 0.9579 -2.5402 -1.1101 H 0 0 0 0 0 0 0.8026 -0.8109 -1.2344 H 0 0 0 0 0 0 -0.8546 -2.5754 0.6268 H 0 0 0 0 0 0 -0.8040 -0.2192 1.3922 H 0 0 0 0 0 0 -1.2268 0.3462 -0.2005 H 0 0 0 0 0 0 -3.2059 0.3254 1.2450 H 0 0 0 0 0 0 -2.9670 -1.3568 1.6647 H 0 0 0 0 0 0 -3.7431 -2.5756 -1.7973 H 0 0 0 0 0 0 -3.2819 -3.1358 -0.2031 H 0 0 0 0 0 0 -1.5669 -1.4709 -2.1264 H 0 0 0 0 0 0 -1.3300 -3.1481 -1.7161 H 0 0 0 0 0 0 -5.6476 -1.5470 -0.8925 H 0 0 0 0 0 0 -5.3305 -1.7292 0.8172 H 0 0 0 0 0 0 -5.8124 0.1368 2.3244 H 0 0 0 0 0 0 -6.6965 2.4261 2.6388 H 0 0 0 0 0 0 -7.0891 3.8980 0.6772 H 0 0 0 0 0 0 -6.6071 3.0763 -1.6159 H 0 0 0 0 0 0 -5.7257 0.7921 -1.9642 H 0 0 0 0 0 0 3.7199 0.2548 2.0869 H 0 0 0 0 0 0 4.7741 2.4405 1.7671 H 0 0 0 0 0 0 4.8668 1.7846 -2.5026 H 0 0 0 0 0 0 3.7979 -0.4238 -2.1825 H 0 0 0 0 0 0 5.0237 4.6385 0.9900 H 0 0 0 0 0 0 6.5971 3.8078 1.0582 H 0 0 0 0 0 0 6.3763 5.2131 0.0229 H 0 0 0 0 0 0 -3.5418 -0.3305 -1.0174 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 5 1 0 0 0 4 19 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 6 34 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 27 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 M CHG 1 27 1 M END > ZINC03814245 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 60.4209 > 4.85612e-05 > 1 $$$$ ZINC03814251 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.3501 2.1118 -0.0631 C 0 0 0 0 0 0 6.9901 1.5181 1.1612 C 0 0 0 0 0 0 6.1783 0.3678 1.1756 C 0 0 0 0 0 0 5.7197 -0.1904 -0.0381 C 0 0 0 0 0 0 6.0909 0.4029 -1.2649 C 0 0 0 0 0 0 6.9033 1.5529 -1.2752 C 0 0 0 0 0 0 4.8283 -1.4172 -0.0283 C 0 0 0 0 0 0 2.5858 -2.2204 -0.6742 C 0 0 0 0 0 0 1.1585 -1.7933 -1.0572 C 0 0 0 0 0 0 0.4716 -1.0239 0.0851 C 0 0 0 0 0 0 1.3608 0.1664 0.4916 C 0 0 0 0 0 0 2.7900 -0.2871 0.8430 C 0 0 0 0 0 0 -0.9557 -0.6002 -0.3148 C 0 0 0 0 0 0 -1.7992 -0.0605 0.8576 C 0 0 0 0 0 0 -3.1940 0.1314 0.4700 N 0 0 0 0 0 0 -3.7287 1.4682 0.1484 C 0 0 0 0 0 0 -5.1686 1.1705 -0.1807 C 0 0 0 0 0 0 -6.2007 2.0415 -0.5693 C 0 0 0 0 0 0 -7.4736 1.4766 -0.8169 C 0 0 0 0 0 0 -7.6890 0.0819 -0.6753 C 0 0 0 0 0 0 -6.6339 -0.7742 -0.2827 C 0 0 0 0 0 0 -5.3796 -0.1887 -0.0425 C 0 0 0 0 0 0 -4.1203 -0.8476 0.3740 C 0 0 0 0 0 0 -3.9630 -2.0515 0.5721 O 0 0 0 0 0 0 3.4109 -1.0496 -0.2760 N 0 3 0 0 0 0 7.9791 2.9917 -0.0727 H 0 0 0 0 0 0 7.3461 1.9454 2.0890 H 0 0 0 0 0 0 5.9212 -0.0768 2.1272 H 0 0 0 0 0 0 5.7717 -0.0158 -2.2092 H 0 0 0 0 0 0 7.1946 2.0069 -2.2129 H 0 0 0 0 0 0 4.9267 -1.9564 0.9160 H 0 0 0 0 0 0 5.1867 -2.0928 -0.8075 H 0 0 0 0 0 0 2.5512 -2.9433 0.1437 H 0 0 0 0 0 0 3.0446 -2.7305 -1.5233 H 0 0 0 0 0 0 0.5729 -2.6797 -1.3101 H 0 0 0 0 0 0 1.1800 -1.1814 -1.9611 H 0 0 0 0 0 0 0.3862 -1.7008 0.9382 H 0 0 0 0 0 0 1.3906 0.9031 -0.3134 H 0 0 0 0 0 0 0.9319 0.6805 1.3532 H 0 0 0 0 0 0 2.7737 -0.9030 1.7444 H 0 0 0 0 0 0 3.3846 0.5963 1.0801 H 0 0 0 0 0 0 -1.4670 -1.4709 -0.7311 H 0 0 0 0 0 0 -0.9252 0.1374 -1.1184 H 0 0 0 0 0 0 -1.3991 0.8854 1.2227 H 0 0 0 0 0 0 -1.7682 -0.7566 1.6981 H 0 0 0 0 0 0 -3.2166 1.9068 -0.7086 H 0 0 0 0 0 0 -3.6589 2.1420 1.0031 H 0 0 0 0 0 0 -6.0339 3.1039 -0.6750 H 0 0 0 0 0 0 -8.2930 2.1144 -1.1165 H 0 0 0 0 0 0 -8.6692 -0.3308 -0.8679 H 0 0 0 0 0 0 -6.7815 -1.8391 -0.1690 H 0 0 0 0 0 0 3.4337 -0.4232 -1.0688 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 25 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 33 1 0 0 0 8 34 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 13 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 25 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 52 1 0 0 0 M CHG 1 25 1 M END > ZINC03814251 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 61.4036 > 8.09273e-05 > 1 $$$$ ZINC03814229 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.6036 -0.6132 -1.9650 C 0 0 0 0 0 0 6.9625 0.6365 -2.0570 C 0 0 0 0 0 0 6.0916 1.0597 -1.0347 C 0 0 0 0 0 0 5.8567 0.2296 0.0837 C 0 0 0 0 0 0 6.5096 -1.0194 0.1768 C 0 0 0 0 0 0 7.3794 -1.4394 -0.8477 C 0 0 0 0 0 0 4.9028 0.6784 1.1738 C 0 0 0 0 0 0 3.0710 -0.9166 0.6342 C 0 0 0 0 0 0 1.6432 -1.0324 0.0723 C 0 0 0 0 0 0 0.6255 -0.2434 0.9166 C 0 0 0 0 0 0 1.1110 1.2144 1.0495 C 0 0 0 0 0 0 2.5486 1.2913 1.5931 C 0 0 0 0 0 0 -0.7860 -0.3421 0.3036 C 0 0 0 0 0 0 -1.9065 0.1992 1.2153 C 0 0 0 0 0 0 -3.2207 0.1078 0.5714 N 0 0 0 0 0 0 -4.0863 -0.9176 0.7561 C 0 0 0 0 0 0 -3.9323 -1.9208 1.4492 O 0 0 0 0 0 0 -5.2785 -0.6124 -0.0650 C 0 0 0 0 0 0 -6.4690 -1.3253 -0.2457 C 0 0 0 0 0 0 -7.4048 -0.7282 -1.1204 C 0 0 0 0 0 0 -7.0945 0.5089 -1.7390 C 0 0 0 0 0 0 -5.9304 1.1728 -1.5436 N 0 0 0 0 0 0 -5.0578 0.5820 -0.7017 C 0 0 0 0 0 0 -3.7045 1.0464 -0.2807 C 0 0 0 0 0 0 -3.1325 2.0741 -0.6509 O 0 0 0 0 0 0 3.4897 0.5075 0.7508 N 0 3 0 0 0 0 8.2768 -0.9346 -2.7483 H 0 0 0 0 0 0 7.1491 1.2716 -2.9125 H 0 0 0 0 0 0 5.6213 2.0292 -1.1217 H 0 0 0 0 0 0 6.3583 -1.6665 1.0298 H 0 0 0 0 0 0 7.8835 -2.3938 -0.7774 H 0 0 0 0 0 0 5.1115 1.7293 1.3836 H 0 0 0 0 0 0 5.0955 0.1348 2.1009 H 0 0 0 0 0 0 3.1290 -1.4012 1.6107 H 0 0 0 0 0 0 3.7475 -1.4619 -0.0255 H 0 0 0 0 0 0 1.3554 -2.0851 0.0344 H 0 0 0 0 0 0 1.6230 -0.6807 -0.9611 H 0 0 0 0 0 0 0.5912 -0.6935 1.9112 H 0 0 0 0 0 0 1.0502 1.7173 0.0823 H 0 0 0 0 0 0 0.4552 1.7739 1.7178 H 0 0 0 0 0 0 2.8597 2.3371 1.6274 H 0 0 0 0 0 0 2.5783 0.9221 2.6203 H 0 0 0 0 0 0 -0.8053 0.1776 -0.6565 H 0 0 0 0 0 0 -1.0055 -1.3884 0.0812 H 0 0 0 0 0 0 -1.9185 -0.3491 2.1596 H 0 0 0 0 0 0 -1.7249 1.2418 1.4789 H 0 0 0 0 0 0 -6.6574 -2.2670 0.2499 H 0 0 0 0 0 0 -8.3529 -1.2074 -1.3190 H 0 0 0 0 0 0 -7.8018 0.9744 -2.4096 H 0 0 0 0 0 0 3.4423 0.8950 -0.1817 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 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 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 13 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 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 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 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 50 1 0 0 0 M CHG 1 26 1 M END > ZINC03814229 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 47.3486 > 9.54296e-05 > 1 $$$$ ZINC03814216 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -7.2674 -2.2604 0.0629 C 0 0 0 0 0 0 -6.9708 -1.5565 1.2451 C 0 0 0 0 0 0 -6.2274 -0.3621 1.1872 C 0 0 0 0 0 0 -5.7740 0.1301 -0.0566 C 0 0 0 0 0 0 -6.0817 -0.5743 -1.2416 C 0 0 0 0 0 0 -6.8258 -1.7681 -1.1796 C 0 0 0 0 0 0 -4.9552 1.4048 -0.1234 C 0 0 0 0 0 0 -2.7481 2.2895 -0.7866 C 0 0 0 0 0 0 -1.2923 1.9179 -1.1175 C 0 0 0 0 0 0 -0.5811 1.2700 0.0844 C 0 0 0 0 0 0 -1.4172 0.0696 0.5714 C 0 0 0 0 0 0 -2.8745 0.4672 0.8669 C 0 0 0 0 0 0 0.8641 0.8765 -0.2811 C 0 0 0 0 0 0 1.7229 0.4527 0.9279 C 0 0 0 0 0 0 3.0920 0.1145 0.5279 N 0 0 0 0 0 0 3.4703 -1.1210 0.1153 C 0 0 0 0 0 0 2.7638 -2.1211 -0.0103 O 0 0 0 0 0 0 4.9203 -1.0382 -0.1850 C 0 0 0 0 0 0 5.8127 -2.0217 -0.6427 C 0 0 0 0 0 0 7.1576 -1.6234 -0.8385 C 0 0 0 0 0 0 7.5671 -0.2875 -0.5799 C 0 0 0 0 0 0 6.6409 0.6799 -0.1196 C 0 0 0 0 0 0 5.3158 0.2521 0.0649 C 0 0 0 0 0 0 4.1202 0.9993 0.5262 C 0 0 0 0 0 0 4.0887 2.1918 0.8268 O 0 0 0 0 0 0 -3.5137 1.1048 -0.3171 N 0 3 0 0 0 0 -7.8435 -3.1748 0.1085 H 0 0 0 0 0 0 -7.3222 -1.9341 2.1959 H 0 0 0 0 0 0 -6.0179 0.1664 2.1069 H 0 0 0 0 0 0 -5.7648 -0.2097 -2.2087 H 0 0 0 0 0 0 -7.0678 -2.3079 -2.0853 H 0 0 0 0 0 0 -5.1058 2.0057 0.7756 H 0 0 0 0 0 0 -5.3346 1.9980 -0.9577 H 0 0 0 0 0 0 -2.7694 3.0696 -0.0227 H 0 0 0 0 0 0 -3.2189 2.7103 -1.6770 H 0 0 0 0 0 0 -1.2659 1.2427 -1.9750 H 0 0 0 0 0 0 -0.7521 2.8151 -1.4268 H 0 0 0 0 0 0 -0.5325 2.0099 0.8864 H 0 0 0 0 0 0 -0.9814 -0.3546 1.4769 H 0 0 0 0 0 0 -1.3931 -0.7288 -0.1729 H 0 0 0 0 0 0 -2.9091 1.1498 1.7182 H 0 0 0 0 0 0 -3.4235 -0.4280 1.1625 H 0 0 0 0 0 0 0.8532 0.0771 -1.0247 H 0 0 0 0 0 0 1.3516 1.7267 -0.7629 H 0 0 0 0 0 0 1.7462 1.2527 1.6706 H 0 0 0 0 0 0 1.2853 -0.4099 1.4321 H 0 0 0 0 0 0 5.4845 -3.0341 -0.8340 H 0 0 0 0 0 0 7.8829 -2.3448 -1.1885 H 0 0 0 0 0 0 8.5995 -0.0067 -0.7358 H 0 0 0 0 0 0 6.9357 1.7005 0.0828 H 0 0 0 0 0 0 -3.4816 0.4196 -1.0595 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 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 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 13 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 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 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 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 M CHG 1 26 1 M END > ZINC03814216 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 72.0428 > 8.03151e-05 > 1 $$$$ ZINC03814227 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.6162 2.1531 -0.0916 C 0 0 0 0 0 0 -7.3028 1.4407 -1.2644 C 0 0 0 0 0 0 -6.5306 0.2657 -1.1909 C 0 0 0 0 0 0 -6.0649 -0.1985 0.0591 C 0 0 0 0 0 0 -6.3893 0.5140 1.2347 C 0 0 0 0 0 0 -7.1622 1.6885 1.1572 C 0 0 0 0 0 0 -5.2153 -1.4519 0.1425 C 0 0 0 0 0 0 -2.9871 -2.2736 0.8161 C 0 0 0 0 0 0 -1.5408 -1.8622 1.1411 C 0 0 0 0 0 0 -0.8459 -1.2134 -0.0698 C 0 0 0 0 0 0 -1.7111 -0.0404 -0.5724 C 0 0 0 0 0 0 -3.1583 -0.4773 -0.8617 C 0 0 0 0 0 0 0.5893 -0.7800 0.2896 C 0 0 0 0 0 0 1.4377 -0.3522 -0.9253 C 0 0 0 0 0 0 2.7988 0.0226 -0.5296 N 0 0 0 0 0 0 3.1509 1.2710 -0.1429 C 0 0 0 0 0 0 2.4231 2.2584 -0.0408 O 0 0 0 0 0 0 4.5992 1.2293 0.1641 C 0 0 0 0 0 0 5.4510 2.2559 0.6030 C 0 0 0 0 0 0 6.8055 1.9136 0.8200 C 0 0 0 0 0 0 7.2635 0.5888 0.6005 C 0 0 0 0 0 0 6.3806 -0.4266 0.1581 C 0 0 0 0 0 0 5.0334 -0.0577 -0.0531 C 0 0 0 0 0 0 3.8455 -0.8385 -0.5059 C 0 0 0 0 0 0 3.8260 -2.0380 -0.7893 O 0 0 0 0 0 0 6.8431 -1.6706 -0.0374 N 0 0 0 0 0 0 -3.7815 -1.1144 0.3312 N 0 3 0 0 0 0 -8.2143 3.0525 -0.1491 H 0 0 0 0 0 0 -7.6636 1.7969 -2.2199 H 0 0 0 0 0 0 -6.3086 -0.2699 -2.1036 H 0 0 0 0 0 0 -6.0633 0.1703 2.2064 H 0 0 0 0 0 0 -7.4170 2.2343 2.0556 H 0 0 0 0 0 0 -5.3515 -2.0684 -0.7483 H 0 0 0 0 0 0 -5.5799 -2.0429 0.9849 H 0 0 0 0 0 0 -2.9896 -3.0642 0.0628 H 0 0 0 0 0 0 -3.4473 -2.6938 1.7124 H 0 0 0 0 0 0 -0.9787 -2.7417 1.4621 H 0 0 0 0 0 0 -1.5305 -1.1750 1.9894 H 0 0 0 0 0 0 -0.7795 -1.9626 -0.8618 H 0 0 0 0 0 0 -1.7062 0.7683 0.1610 H 0 0 0 0 0 0 -1.2859 0.3820 -1.4839 H 0 0 0 0 0 0 -3.1765 -1.1720 -1.7037 H 0 0 0 0 0 0 -3.7291 0.4002 -1.1690 H 0 0 0 0 0 0 1.0971 -1.6115 0.7828 H 0 0 0 0 0 0 0.5593 0.0290 1.0222 H 0 0 0 0 0 0 0.9798 0.4930 -1.4408 H 0 0 0 0 0 0 1.4796 -1.1611 -1.6575 H 0 0 0 0 0 0 5.0843 3.2602 0.7657 H 0 0 0 0 0 0 7.5018 2.6683 1.1574 H 0 0 0 0 0 0 8.3055 0.3632 0.7783 H 0 0 0 0 0 0 7.8230 -1.8987 0.0618 H 0 0 0 0 0 0 6.2493 -2.4082 -0.3994 H 0 0 0 0 0 0 -3.7658 -0.4187 1.0643 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 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 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 27 1 M END > ZINC03814227 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 80.0385 > 9.43336e-05 > 1 $$$$ ZINC03814220 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.8763 0.2630 -2.1854 C 0 0 0 0 0 0 7.2315 1.4457 -1.7771 C 0 0 0 0 0 0 6.3915 1.4374 -0.6470 C 0 0 0 0 0 0 6.1913 0.2415 0.0773 C 0 0 0 0 0 0 6.8479 -0.9409 -0.3300 C 0 0 0 0 0 0 7.6867 -0.9287 -1.4608 C 0 0 0 0 0 0 5.2704 0.2301 1.2821 C 0 0 0 0 0 0 3.4257 -1.0653 0.2293 C 0 0 0 0 0 0 1.9811 -0.9791 -0.2936 C 0 0 0 0 0 0 0.9903 -0.5829 0.8162 C 0 0 0 0 0 0 1.4755 0.7236 1.4758 C 0 0 0 0 0 0 2.9293 0.6088 1.9672 C 0 0 0 0 0 0 -0.4414 -0.4672 0.2558 C 0 0 0 0 0 0 -1.5296 -0.3251 1.3394 C 0 0 0 0 0 0 -2.8693 -0.2314 0.7518 N 0 0 0 0 0 0 -3.6821 -1.2977 0.5462 C 0 0 0 0 0 0 -3.4498 -2.4812 0.7877 O 0 0 0 0 0 0 -4.9275 -0.7630 -0.0567 C 0 0 0 0 0 0 -6.0966 -1.4222 -0.4693 C 0 0 0 0 0 0 -7.1240 -0.6181 -1.0198 C 0 0 0 0 0 0 -6.9636 0.7891 -1.1421 C 0 0 0 0 0 0 -5.7713 1.4217 -0.7165 C 0 0 0 0 0 0 -4.7744 0.5953 -0.1756 C 0 0 0 0 0 0 -3.4323 0.9353 0.3494 C 0 0 0 0 0 0 -2.9368 2.0614 0.3870 O 0 0 0 0 0 0 -7.9492 1.5253 -1.6669 N 0 0 0 0 0 0 3.8453 0.2140 0.8651 N 0 3 0 0 0 0 8.5257 0.2720 -3.0503 H 0 0 0 0 0 0 7.3915 2.3608 -2.3313 H 0 0 0 0 0 0 5.9178 2.3613 -0.3455 H 0 0 0 0 0 0 6.7231 -1.8656 0.2164 H 0 0 0 0 0 0 8.1936 -1.8319 -1.7730 H 0 0 0 0 0 0 5.4838 1.1252 1.8696 H 0 0 0 0 0 0 5.4923 -0.6223 1.9274 H 0 0 0 0 0 0 3.5151 -1.8830 0.9471 H 0 0 0 0 0 0 4.0820 -1.3108 -0.6069 H 0 0 0 0 0 0 1.6940 -1.9429 -0.7191 H 0 0 0 0 0 0 1.9270 -0.2625 -1.1156 H 0 0 0 0 0 0 0.9916 -1.3757 1.5676 H 0 0 0 0 0 0 1.3831 1.5533 0.7722 H 0 0 0 0 0 0 0.8392 0.9796 2.3240 H 0 0 0 0 0 0 3.2395 1.5681 2.3858 H 0 0 0 0 0 0 2.9916 -0.1208 2.7773 H 0 0 0 0 0 0 -0.4993 0.3731 -0.4389 H 0 0 0 0 0 0 -0.6641 -1.3586 -0.3344 H 0 0 0 0 0 0 -1.4893 -1.1738 2.0253 H 0 0 0 0 0 0 -1.3565 0.5612 1.9510 H 0 0 0 0 0 0 -6.2041 -2.4932 -0.3703 H 0 0 0 0 0 0 -8.0381 -1.0917 -1.3489 H 0 0 0 0 0 0 -5.6205 2.4889 -0.7985 H 0 0 0 0 0 0 -7.9003 2.5336 -1.7055 H 0 0 0 0 0 0 -8.8376 1.1164 -1.9216 H 0 0 0 0 0 0 3.7691 0.9248 0.1504 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 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 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 M CHG 1 27 1 M END > ZINC03814220 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 57.8629 > 0.00014627 > 1 $$$$ ZINC03814223 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.0198 1.0548 -1.2922 C 0 0 0 0 0 0 -7.9499 1.3811 -0.4168 O 0 0 0 0 0 0 -6.7883 0.6475 -0.5034 C 0 0 0 0 0 0 -6.5812 -0.4163 -1.4364 C 0 0 0 0 0 0 -5.3597 -1.1325 -1.4747 C 0 0 0 0 0 0 -4.3688 -0.7504 -0.5577 C 0 0 0 0 0 0 -4.5602 0.2678 0.3395 C 0 0 0 0 0 0 -5.7573 0.9969 0.4021 C 0 0 0 0 0 0 -3.3183 0.3937 1.1384 C 0 0 0 0 0 0 -3.1166 1.2149 2.0315 O 0 0 0 0 0 0 -2.4665 -0.5549 0.6745 N 0 0 0 0 0 0 -3.0013 -1.2814 -0.3382 C 0 0 0 0 0 0 -2.4707 -2.1919 -0.9741 O 0 0 0 0 0 0 -1.1172 -0.7706 1.2050 C 0 0 0 0 0 0 -0.0632 0.0473 0.4311 C 0 0 0 0 0 0 1.3728 -0.1141 0.9685 C 0 0 0 0 0 0 2.3174 0.9164 0.3235 C 0 0 0 0 0 0 3.7659 0.7556 0.8170 C 0 0 0 0 0 0 3.3952 -1.6472 1.2170 C 0 0 0 0 0 0 1.9397 -1.5281 0.7314 C 0 0 0 0 0 0 5.6983 -0.8073 0.9265 C 0 0 0 0 0 0 6.5940 -0.0528 -0.0369 C 0 0 0 0 0 0 6.8441 -0.5755 -1.3250 C 0 0 0 0 0 0 7.6605 0.1328 -2.2275 C 0 0 0 0 0 0 8.2319 1.3616 -1.8469 C 0 0 0 0 0 0 7.9926 1.8813 -0.5609 C 0 0 0 0 0 0 7.1772 1.1757 0.3445 C 0 0 0 0 0 0 4.2663 -0.6262 0.5777 N 0 3 0 0 0 0 -8.7362 1.1902 -2.3368 H 0 0 0 0 0 0 -9.3626 0.0306 -1.1393 H 0 0 0 0 0 0 -9.8625 1.7166 -1.0922 H 0 0 0 0 0 0 -7.3511 -0.7022 -2.1372 H 0 0 0 0 0 0 -5.1946 -1.9380 -2.1766 H 0 0 0 0 0 0 -5.8872 1.7966 1.1179 H 0 0 0 0 0 0 -0.8914 -1.8368 1.1603 H 0 0 0 0 0 0 -1.0951 -0.5047 2.2638 H 0 0 0 0 0 0 -0.3442 1.1012 0.4848 H 0 0 0 0 0 0 -0.0947 -0.2169 -0.6278 H 0 0 0 0 0 0 1.3498 0.0776 2.0436 H 0 0 0 0 0 0 2.2840 0.8242 -0.7639 H 0 0 0 0 0 0 1.9707 1.9273 0.5476 H 0 0 0 0 0 0 4.3907 1.4844 0.2987 H 0 0 0 0 0 0 3.8265 0.9929 1.8810 H 0 0 0 0 0 0 3.4351 -1.5377 2.3028 H 0 0 0 0 0 0 3.7646 -2.6490 0.9898 H 0 0 0 0 0 0 1.3352 -2.2714 1.2531 H 0 0 0 0 0 0 1.8768 -1.7824 -0.3284 H 0 0 0 0 0 0 5.8870 -0.4914 1.9545 H 0 0 0 0 0 0 5.9710 -1.8631 0.8735 H 0 0 0 0 0 0 6.4274 -1.5234 -1.6359 H 0 0 0 0 0 0 7.8588 -0.2667 -3.2130 H 0 0 0 0 0 0 8.8634 1.9019 -2.5392 H 0 0 0 0 0 0 8.4433 2.8207 -0.2703 H 0 0 0 0 0 0 7.0135 1.5896 1.3300 H 0 0 0 0 0 0 4.2141 -0.7781 -0.4202 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 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 28 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 28 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 52 1 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 > ZINC03814223 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 67.6786 > 9.86959e-05 > 1 $$$$ ZINC03814217 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.4357 1.3431 -2.0149 C 0 0 0 0 0 0 7.7566 2.2459 -1.1753 C 0 0 0 0 0 0 6.9602 1.7643 -0.1187 C 0 0 0 0 0 0 6.8381 0.3740 0.0987 C 0 0 0 0 0 0 7.5290 -0.5282 -0.7401 C 0 0 0 0 0 0 8.3241 -0.0428 -1.7959 C 0 0 0 0 0 0 5.9638 -0.1432 1.2247 C 0 0 0 0 0 0 4.1384 -1.0383 -0.2094 C 0 0 0 0 0 0 2.6728 -0.8381 -0.6338 C 0 0 0 0 0 0 1.7073 -0.9472 0.5606 C 0 0 0 0 0 0 2.1605 0.0351 1.6595 C 0 0 0 0 0 0 3.6353 -0.1789 2.0440 C 0 0 0 0 0 0 0.2519 -0.7047 0.1123 C 0 0 0 0 0 0 -0.8008 -1.0444 1.1875 C 0 0 0 0 0 0 -2.1648 -0.8021 0.7076 N 0 0 0 0 0 0 -2.9484 -1.7523 0.1392 C 0 0 0 0 0 0 -2.6682 -2.9282 -0.0850 O 0 0 0 0 0 0 -4.2364 -1.0905 -0.1886 C 0 0 0 0 0 0 -5.3985 -1.6035 -0.7853 C 0 0 0 0 0 0 -6.4761 -0.7017 -0.9684 C 0 0 0 0 0 0 -6.3837 0.6649 -0.5655 C 0 0 0 0 0 0 -5.1845 1.1375 0.0352 C 0 0 0 0 0 0 -4.1350 0.2191 0.2036 C 0 0 0 0 0 0 -2.7832 0.4024 0.7841 C 0 0 0 0 0 0 -2.3284 1.4564 1.2262 O 0 0 0 0 0 0 -7.5232 1.5835 -0.7713 N 0 3 0 0 0 0 -7.3927 2.7500 -0.4155 O 0 0 0 0 0 0 -8.5406 1.1362 -1.2894 O 0 5 0 0 0 0 4.5262 -0.0758 0.8585 N 0 3 0 0 0 0 9.0518 1.7146 -2.8227 H 0 0 0 0 0 0 7.8570 3.3100 -1.3417 H 0 0 0 0 0 0 6.4592 2.4778 0.5207 H 0 0 0 0 0 0 7.4643 -1.5963 -0.5850 H 0 0 0 0 0 0 8.8573 -0.7312 -2.4376 H 0 0 0 0 0 0 6.1603 0.4719 2.1050 H 0 0 0 0 0 0 6.2455 -1.1635 1.4924 H 0 0 0 0 0 0 4.2897 -2.0612 0.1407 H 0 0 0 0 0 0 4.7731 -0.9120 -1.0876 H 0 0 0 0 0 0 2.4121 -1.5819 -1.3895 H 0 0 0 0 0 0 2.5576 0.1330 -1.1194 H 0 0 0 0 0 0 1.7710 -1.9646 0.9530 H 0 0 0 0 0 0 2.0066 1.0636 1.3270 H 0 0 0 0 0 0 1.5459 -0.0846 2.5527 H 0 0 0 0 0 0 3.9193 0.5650 2.7908 H 0 0 0 0 0 0 3.7591 -1.1569 2.5139 H 0 0 0 0 0 0 0.1328 0.3323 -0.2079 H 0 0 0 0 0 0 0.0461 -1.3154 -0.7693 H 0 0 0 0 0 0 -0.6997 -2.0875 1.4945 H 0 0 0 0 0 0 -0.6408 -0.4516 2.0890 H 0 0 0 0 0 0 -5.4644 -2.6396 -1.0892 H 0 0 0 0 0 0 -7.3879 -1.0622 -1.4248 H 0 0 0 0 0 0 -5.0773 2.1656 0.3536 H 0 0 0 0 0 0 4.3939 0.8480 0.4703 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 13 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 29 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 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 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 53 1 0 0 0 M CHG 3 26 1 28 -1 29 1 M END > ZINC03814217 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 78.0675 > 0.000129663 > 1 $$$$ ZINC03814282 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -7.8581 -0.3522 -2.1834 C 0 0 0 0 0 0 -7.2985 -1.0053 -1.0544 O 0 0 0 0 0 0 -6.0800 -0.5709 -0.5756 C 0 0 0 0 0 0 -5.3283 0.4705 -1.1860 C 0 0 0 0 0 0 -4.0960 0.8378 -0.6203 C 0 0 0 0 0 0 -3.6151 0.2020 0.5135 C 0 0 0 0 0 0 -4.3312 -0.8315 1.1369 C 0 0 0 0 0 0 -5.5810 -1.2222 0.5858 C 0 0 0 0 0 0 -6.3628 -2.2246 1.1209 O 0 0 0 0 0 0 -5.9266 -2.8635 2.3110 C 0 0 0 0 0 0 -2.3210 0.7664 0.8876 C 0 0 0 0 0 0 -1.5763 0.3933 1.7933 O 0 0 0 0 0 0 -1.9928 1.9219 -0.0792 C 0 0 2 0 0 0 -3.1473 1.8971 -1.1205 C 0 0 0 0 0 0 -0.5879 1.8092 -0.7169 C 0 0 0 0 0 0 0.5591 2.2355 0.2239 C 0 0 0 0 0 0 1.9725 2.0265 -0.3563 C 0 0 0 0 0 0 2.3346 0.5327 -0.4894 C 0 0 0 0 0 0 3.7809 0.3277 -0.9729 C 0 0 0 0 0 0 4.4563 2.4761 0.0203 C 0 0 0 0 0 0 3.0254 2.7178 0.5301 C 0 0 0 0 0 0 6.1708 0.7577 -0.4302 C 0 0 0 0 0 0 6.5457 -0.6815 -0.1339 C 0 0 0 0 0 0 6.7919 -1.0874 1.1963 C 0 0 0 0 0 0 7.1216 -2.4276 1.4755 C 0 0 0 0 0 0 7.2099 -3.3649 0.4291 C 0 0 0 0 0 0 6.9744 -2.9624 -0.8989 C 0 0 0 0 0 0 6.6449 -1.6231 -1.1820 C 0 0 0 0 0 0 4.7513 1.0232 -0.0841 N 0 3 0 0 0 0 -8.0242 0.7083 -1.9897 H 0 0 0 0 0 0 -7.2253 -0.4665 -3.0644 H 0 0 0 0 0 0 -8.8250 -0.7997 -2.4131 H 0 0 0 0 0 0 -5.6742 0.9836 -2.0699 H 0 0 0 0 0 0 -3.9125 -1.2980 2.0157 H 0 0 0 0 0 0 -4.9800 -3.3839 2.1602 H 0 0 0 0 0 0 -5.8238 -2.1522 3.1315 H 0 0 0 0 0 0 -6.6661 -3.6062 2.6104 H 0 0 0 0 0 0 -2.0653 2.8464 0.4937 H 0 0 0 0 0 0 -3.6534 2.8615 -1.1795 H 0 0 0 0 0 0 -2.8012 1.6297 -2.1196 H 0 0 0 0 0 0 -0.4466 0.7833 -1.0571 H 0 0 0 0 0 0 -0.5512 2.4295 -1.6132 H 0 0 0 0 0 0 0.4191 3.2911 0.4637 H 0 0 0 0 0 0 0.4872 1.7104 1.1767 H 0 0 0 0 0 0 2.0055 2.4863 -1.3463 H 0 0 0 0 0 0 2.1893 0.0281 0.4680 H 0 0 0 0 0 0 1.6607 0.0385 -1.1902 H 0 0 0 0 0 0 3.8880 0.6930 -1.9961 H 0 0 0 0 0 0 3.9866 -0.7434 -1.0008 H 0 0 0 0 0 0 4.5916 2.9520 -0.9531 H 0 0 0 0 0 0 5.1620 2.9530 0.7031 H 0 0 0 0 0 0 2.8306 3.7916 0.5660 H 0 0 0 0 0 0 2.9345 2.3641 1.5591 H 0 0 0 0 0 0 6.3622 0.9965 -1.4783 H 0 0 0 0 0 0 6.8306 1.3989 0.1575 H 0 0 0 0 0 0 6.7425 -0.3836 2.0155 H 0 0 0 0 0 0 7.3154 -2.7414 2.4924 H 0 0 0 0 0 0 7.4683 -4.3930 0.6445 H 0 0 0 0 0 0 7.0542 -3.6850 -1.6998 H 0 0 0 0 0 0 6.4758 -1.3343 -2.2102 H 0 0 0 0 0 0 4.6229 0.6290 0.8379 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 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 29 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 29 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 22 23 1 0 0 0 22 29 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ZINC03814282 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 13_S_11_14_15_38 > 70.9933 > 5.30351e-05 > 1 $$$$ ZINC03814226 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.3306 -0.9115 -1.9508 C 0 0 0 0 0 0 7.8506 0.4112 -1.9176 C 0 0 0 0 0 0 7.0032 0.8284 -0.8732 C 0 0 0 0 0 0 6.6303 -0.0806 0.1415 C 0 0 0 0 0 0 7.1221 -1.4043 0.1097 C 0 0 0 0 0 0 7.9688 -1.8178 -0.9365 C 0 0 0 0 0 0 5.7015 0.3649 1.2543 C 0 0 0 0 0 0 3.7101 -0.9283 0.5129 C 0 0 0 0 0 0 2.2961 -0.8109 -0.0824 C 0 0 0 0 0 0 1.3576 0.0051 0.8249 C 0 0 0 0 0 0 2.0064 1.3736 1.1120 C 0 0 0 0 0 0 3.4262 1.2202 1.6864 C 0 0 0 0 0 0 -0.0439 0.1306 0.1945 C 0 0 0 0 0 0 -1.1091 0.7091 1.1481 C 0 0 0 0 0 0 -2.4362 0.7360 0.5247 N 0 0 0 0 0 0 -2.9264 1.7995 -0.1571 C 0 0 0 0 0 0 -2.3666 2.8699 -0.3892 O 0 0 0 0 0 0 -4.2924 1.4235 -0.5941 C 0 0 0 0 0 0 -5.2523 2.1637 -1.3040 C 0 0 0 0 0 0 -6.4899 1.5272 -1.5630 C 0 0 0 0 0 0 -6.7258 0.1949 -1.1292 C 0 0 0 0 0 0 -5.7305 -0.5338 -0.4290 C 0 0 0 0 0 0 -4.5210 0.1378 -0.1663 C 0 0 0 0 0 0 -3.3149 -0.2955 0.5829 C 0 0 0 0 0 0 -3.1593 -1.3683 1.1602 O 0 0 0 0 0 0 -5.9607 -1.9249 -0.0197 N 0 3 0 0 0 0 -6.9703 -2.1588 0.6328 O 0 0 0 0 0 0 -5.1586 -2.7691 -0.4012 O 0 5 0 0 0 0 4.2930 0.4143 0.7865 N 0 3 0 0 0 0 8.9860 -1.2291 -2.7506 H 0 0 0 0 0 0 8.1428 1.1058 -2.6936 H 0 0 0 0 0 0 6.6582 1.8529 -0.8624 H 0 0 0 0 0 0 6.8637 -2.1148 0.8828 H 0 0 0 0 0 0 8.3497 -2.8299 -0.9615 H 0 0 0 0 0 0 6.0278 1.3542 1.5810 H 0 0 0 0 0 0 5.7966 -0.2926 2.1208 H 0 0 0 0 0 0 3.6801 -1.5142 1.4337 H 0 0 0 0 0 0 4.3360 -1.4818 -0.1887 H 0 0 0 0 0 0 1.8858 -1.8113 -0.2349 H 0 0 0 0 0 0 2.3473 -0.3555 -1.0733 H 0 0 0 0 0 0 1.2503 -0.5349 1.7683 H 0 0 0 0 0 0 2.0345 1.9723 0.1995 H 0 0 0 0 0 0 1.4006 1.9388 1.8218 H 0 0 0 0 0 0 3.8593 2.2114 1.8332 H 0 0 0 0 0 0 3.3801 0.7501 2.6710 H 0 0 0 0 0 0 0.0079 0.7356 -0.7128 H 0 0 0 0 0 0 -0.3740 -0.8602 -0.1249 H 0 0 0 0 0 0 -1.1521 0.1177 2.0650 H 0 0 0 0 0 0 -0.8422 1.7203 1.4586 H 0 0 0 0 0 0 -5.0542 3.1767 -1.6283 H 0 0 0 0 0 0 -7.2635 2.0590 -2.1000 H 0 0 0 0 0 0 -7.6738 -0.2797 -1.3428 H 0 0 0 0 0 0 4.3245 0.8963 -0.1013 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 13 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 29 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 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 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 53 1 0 0 0 M CHG 3 26 1 28 -1 29 1 M END > ZINC03814226 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 59.0498 > 7.09722e-05 > 1 $$$$ ZINC03814221 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -9.9532 0.3023 0.5761 C 0 0 0 0 0 0 -8.6556 -0.4769 0.4118 C 0 0 0 0 0 0 -8.6994 -1.6963 0.2793 O 0 0 0 0 0 0 -7.5274 0.2542 0.4078 N 0 0 0 0 0 0 -6.1808 -0.1821 0.2735 C 0 0 0 0 0 0 -5.7547 -1.5115 0.5792 C 0 0 0 0 0 0 -4.4003 -1.8993 0.4406 C 0 0 0 0 0 0 -3.5000 -0.9182 -0.0002 C 0 0 0 0 0 0 -3.8982 0.3632 -0.2805 C 0 0 0 0 0 0 -5.2321 0.7820 -0.1533 C 0 0 0 0 0 0 -2.6948 1.1150 -0.7085 C 0 0 0 0 0 0 -2.6674 2.3042 -1.0216 O 0 0 0 0 0 0 -1.6589 0.2401 -0.6650 N 0 0 0 0 0 0 -2.0399 -0.9934 -0.2493 C 0 0 0 0 0 0 -1.3292 -1.9849 -0.0864 O 0 0 0 0 0 0 -0.2802 0.5810 -1.0284 C 0 0 0 0 0 0 0.5593 0.9636 0.2078 C 0 0 0 0 0 0 2.0234 1.3242 -0.1154 C 0 0 0 0 0 0 2.8387 0.1088 -0.6014 C 0 0 0 0 0 0 4.3144 0.4682 -0.8508 C 0 0 0 0 0 0 4.1957 2.2654 0.8298 C 0 0 0 0 0 0 2.7211 1.9318 1.1153 C 0 0 0 0 0 0 6.3936 1.3262 0.2119 C 0 0 0 0 0 0 7.1759 0.0289 0.1445 C 0 0 0 0 0 0 7.4294 -0.7048 1.3245 C 0 0 0 0 0 0 8.1392 -1.9193 1.2614 C 0 0 0 0 0 0 8.6006 -2.4031 0.0227 C 0 0 0 0 0 0 8.3581 -1.6702 -1.1542 C 0 0 0 0 0 0 7.6492 -0.4551 -1.0951 C 0 0 0 0 0 0 4.9391 1.0664 0.3610 N 0 3 0 0 0 0 -10.0954 0.9915 -0.2561 H 0 0 0 0 0 0 -10.8038 -0.3800 0.5989 H 0 0 0 0 0 0 -9.9483 0.8671 1.5082 H 0 0 0 0 0 0 -7.6654 1.2510 0.4488 H 0 0 0 0 0 0 -6.4570 -2.2548 0.9282 H 0 0 0 0 0 0 -4.0739 -2.9056 0.6635 H 0 0 0 0 0 0 -5.5090 1.8004 -0.3876 H 0 0 0 0 0 0 0.1583 -0.2723 -1.5474 H 0 0 0 0 0 0 -0.2808 1.4007 -1.7497 H 0 0 0 0 0 0 0.0810 1.8174 0.6922 H 0 0 0 0 0 0 0.5333 0.1522 0.9380 H 0 0 0 0 0 0 2.0154 2.0781 -0.9057 H 0 0 0 0 0 0 2.7716 -0.7013 0.1275 H 0 0 0 0 0 0 2.4166 -0.2875 -1.5258 H 0 0 0 0 0 0 4.3921 1.1638 -1.6887 H 0 0 0 0 0 0 4.8450 -0.4378 -1.1474 H 0 0 0 0 0 0 4.2607 3.0568 0.0802 H 0 0 0 0 0 0 4.6542 2.6576 1.7396 H 0 0 0 0 0 0 2.1990 2.8394 1.4254 H 0 0 0 0 0 0 2.6522 1.2439 1.9603 H 0 0 0 0 0 0 6.5867 1.9377 -0.6718 H 0 0 0 0 0 0 6.7671 1.8935 1.0667 H 0 0 0 0 0 0 7.0965 -0.3478 2.2891 H 0 0 0 0 0 0 8.3396 -2.4818 2.1633 H 0 0 0 0 0 0 9.1502 -3.3335 -0.0237 H 0 0 0 0 0 0 8.7246 -2.0418 -2.1017 H 0 0 0 0 0 0 7.4813 0.0952 -2.0105 H 0 0 0 0 0 0 4.8664 0.3700 1.0900 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 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 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 36 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 30 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 30 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 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 M CHG 1 30 1 M END > ZINC03814221 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 59.2344 > 0.000101364 > 1 $$$$ ZINC03814219 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.2370 0.3533 1.5869 C 0 0 0 0 0 0 7.1368 1.4194 1.3895 C 0 0 0 0 0 0 7.8541 1.5258 0.1831 C 0 0 0 0 0 0 7.6747 0.5618 -0.8265 C 0 0 0 0 0 0 6.7765 -0.5064 -0.6338 C 0 0 0 0 0 0 6.0481 -0.6116 0.5723 C 0 0 0 0 0 0 5.0688 -1.7534 0.7808 C 0 0 0 0 0 0 3.3351 -0.9509 -0.8144 C 0 0 0 0 0 0 1.9112 -0.3780 -0.9257 C 0 0 0 0 0 0 0.8558 -1.3445 -0.3576 C 0 0 0 0 0 0 1.2486 -1.7198 1.0855 C 0 0 0 0 0 0 2.6847 -2.2681 1.1623 C 0 0 0 0 0 0 -0.5552 -0.7286 -0.4465 C 0 0 0 0 0 0 -1.6942 -1.7219 -0.1376 C 0 0 0 0 0 0 -3.0115 -1.0867 -0.2413 N 0 0 0 0 0 0 -3.7749 -1.1030 -1.3626 C 0 0 0 0 0 0 -3.5091 -1.6107 -2.4503 O 0 0 0 0 0 0 -5.0170 -0.3595 -1.0332 C 0 0 0 0 0 0 -6.1442 -0.0747 -1.8195 C 0 0 0 0 0 0 -7.1813 0.6711 -1.2060 C 0 0 0 0 0 0 -7.0838 1.1128 0.1481 C 0 0 0 0 0 0 -5.9210 0.7990 0.9043 C 0 0 0 0 0 0 -4.9113 0.0579 0.2682 C 0 0 0 0 0 0 -3.6024 -0.4158 0.7785 C 0 0 0 0 0 0 -3.1542 -0.2118 1.9057 O 0 0 0 0 0 0 -8.1803 1.8914 0.7612 N 0 3 0 0 0 0 -8.0464 2.2549 1.9250 O 0 0 0 0 0 0 -9.1675 2.1381 0.0769 O 0 5 0 0 0 0 8.9494 2.8336 -0.0569 Cl 0 0 0 0 0 0 3.6647 -1.3053 0.5938 N 0 3 0 0 0 0 5.7096 0.2879 2.5284 H 0 0 0 0 0 0 7.2877 2.1588 2.1641 H 0 0 0 0 0 0 8.2355 0.6452 -1.7474 H 0 0 0 0 0 0 6.6634 -1.2391 -1.4208 H 0 0 0 0 0 0 5.2127 -2.1313 1.7950 H 0 0 0 0 0 0 5.2990 -2.5827 0.1088 H 0 0 0 0 0 0 3.4339 -1.8320 -1.4515 H 0 0 0 0 0 0 4.0371 -0.2088 -1.1973 H 0 0 0 0 0 0 1.6901 -0.1635 -1.9734 H 0 0 0 0 0 0 1.8562 0.5813 -0.4073 H 0 0 0 0 0 0 0.8642 -2.2496 -0.9690 H 0 0 0 0 0 0 1.1447 -0.8510 1.7385 H 0 0 0 0 0 0 0.5658 -2.4732 1.4809 H 0 0 0 0 0 0 2.9290 -2.4786 2.2053 H 0 0 0 0 0 0 2.7489 -3.2184 0.6282 H 0 0 0 0 0 0 -0.6241 0.1329 0.2207 H 0 0 0 0 0 0 -0.7090 -0.3386 -1.4549 H 0 0 0 0 0 0 -1.6431 -2.5742 -0.8183 H 0 0 0 0 0 0 -1.5879 -2.1354 0.8661 H 0 0 0 0 0 0 -6.2142 -0.4112 -2.8451 H 0 0 0 0 0 0 -8.0655 0.9088 -1.7816 H 0 0 0 0 0 0 -5.8112 1.1160 1.9326 H 0 0 0 0 0 0 3.5798 -0.4526 1.1298 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 29 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 30 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 30 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 13 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 30 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 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 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 30 53 1 0 0 0 M CHG 3 26 1 28 -1 30 1 M END > ZINC03814219 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 80.3969 > 9.92905e-05 > 1 $$$$ ZINC03814218 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -8.6550 3.7493 0.4543 C 0 0 0 0 0 0 -8.3016 2.8538 -0.5904 O 0 0 0 0 0 0 -7.5786 1.7273 -0.2708 C 0 0 0 0 0 0 -7.2993 0.8338 -1.3227 C 0 0 0 0 0 0 -6.5648 -0.3448 -1.0951 C 0 0 0 0 0 0 -6.0893 -0.6422 0.1992 C 0 0 0 0 0 0 -6.3708 0.2426 1.2621 C 0 0 0 0 0 0 -7.1089 1.4198 1.0296 C 0 0 0 0 0 0 -5.2780 -1.9000 0.4475 C 0 0 0 0 0 0 -3.0570 -2.7046 1.1632 C 0 0 0 0 0 0 -1.5859 -2.3101 1.3813 C 0 0 0 0 0 0 -0.9119 -1.8688 0.0693 C 0 0 0 0 0 0 -1.7531 -0.7456 -0.5698 C 0 0 0 0 0 0 -3.2247 -1.1603 -0.7488 C 0 0 0 0 0 0 0.5501 -1.4464 0.3190 C 0 0 0 0 0 0 1.3684 -1.2264 -0.9699 C 0 0 0 0 0 0 2.7536 -0.8461 -0.6759 N 0 0 0 0 0 0 3.7806 -1.7285 -0.5944 C 0 0 0 0 0 0 3.7394 -2.9504 -0.7249 O 0 0 0 0 0 0 4.9948 -0.9299 -0.2913 C 0 0 0 0 0 0 6.3265 -1.3315 -0.1042 C 0 0 0 0 0 0 7.2691 -0.3122 0.1797 C 0 0 0 0 0 0 6.8821 1.0589 0.2720 C 0 0 0 0 0 0 5.5200 1.4162 0.0742 C 0 0 0 0 0 0 4.6103 0.3832 -0.2064 C 0 0 0 0 0 0 3.1494 0.4320 -0.4549 C 0 0 0 0 0 0 2.4520 1.4451 -0.4392 O 0 0 0 0 0 0 7.8868 2.1005 0.5724 N 0 3 0 0 0 0 7.5040 3.2632 0.6500 O 0 0 0 0 0 0 9.0515 1.7518 0.7324 O 0 5 0 0 0 0 -3.8272 -1.5951 0.5418 N 0 3 0 0 0 0 -9.2652 3.2573 1.2130 H 0 0 0 0 0 0 -7.7715 4.1826 0.9248 H 0 0 0 0 0 0 -9.2428 4.5693 0.0414 H 0 0 0 0 0 0 -7.6634 1.0602 -2.3156 H 0 0 0 0 0 0 -6.3789 -1.0100 -1.9268 H 0 0 0 0 0 0 -6.0368 0.0314 2.2682 H 0 0 0 0 0 0 -7.3087 2.0740 1.8656 H 0 0 0 0 0 0 -5.6329 -2.3444 1.3794 H 0 0 0 0 0 0 -5.4653 -2.6372 -0.3359 H 0 0 0 0 0 0 -3.4990 -2.9744 2.1242 H 0 0 0 0 0 0 -3.1148 -3.5935 0.5315 H 0 0 0 0 0 0 -1.5207 -1.5102 2.1216 H 0 0 0 0 0 0 -1.0446 -3.1571 1.8080 H 0 0 0 0 0 0 -0.9007 -2.7251 -0.6087 H 0 0 0 0 0 0 -1.6929 0.1586 0.0391 H 0 0 0 0 0 0 -1.3469 -0.4748 -1.5453 H 0 0 0 0 0 0 -3.2983 -1.9663 -1.4814 H 0 0 0 0 0 0 -3.7736 -0.3127 -1.1616 H 0 0 0 0 0 0 0.5736 -0.5422 0.9305 H 0 0 0 0 0 0 1.0463 -2.2198 0.9090 H 0 0 0 0 0 0 1.3583 -2.1323 -1.5796 H 0 0 0 0 0 0 0.9192 -0.4470 -1.5868 H 0 0 0 0 0 0 6.6156 -2.3715 -0.1750 H 0 0 0 0 0 0 8.3049 -0.5848 0.3294 H 0 0 0 0 0 0 5.1890 2.4441 0.1357 H 0 0 0 0 0 0 -3.7600 -0.8036 1.1667 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 31 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 31 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 57 1 0 0 0 M CHG 3 28 1 30 -1 31 1 M END > ZINC03814218 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 79.3918 > 8.45379e-05 > 1 $$$$ ZINC03814231 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.3191 2.1923 -0.3613 C 0 0 0 0 0 0 -6.8135 1.5661 -1.5161 C 0 0 0 0 0 0 -6.0768 0.3712 -1.4058 C 0 0 0 0 0 0 -5.8405 -0.1997 -0.1357 C 0 0 0 0 0 0 -6.3578 0.4266 1.0197 C 0 0 0 0 0 0 -7.0937 1.6215 0.9053 C 0 0 0 0 0 0 -5.0295 -1.4757 -0.0172 C 0 0 0 0 0 0 -2.7965 -2.4336 -0.4556 C 0 0 0 0 0 0 -1.3249 -2.1014 -0.7567 C 0 0 0 0 0 0 -0.6646 -1.3150 0.3912 C 0 0 0 0 0 0 -1.5262 -0.0738 0.7058 C 0 0 0 0 0 0 -2.9963 -0.4392 0.9730 C 0 0 0 0 0 0 0.7844 -0.9368 0.0237 C 0 0 0 0 0 0 1.6141 -0.3757 1.1988 C 0 0 0 0 0 0 2.9070 0.1517 0.7432 N 0 0 0 0 0 0 4.0354 -0.7745 0.8909 C 0 0 0 0 0 0 5.3197 -0.3708 0.1924 C 0 0 0 0 0 0 6.3694 -1.3048 0.0690 C 0 0 0 0 0 0 7.5639 -0.9451 -0.5831 C 0 0 0 0 0 0 7.7129 0.3507 -1.1115 C 0 0 0 0 0 0 6.6686 1.2862 -0.9850 C 0 0 0 0 0 0 5.4690 0.9293 -0.3335 C 0 0 0 0 0 0 4.3655 1.9635 -0.1862 C 0 0 0 0 0 0 2.9948 1.3858 0.1916 C 0 0 0 0 0 0 1.9959 2.0854 0.0088 O 0 0 0 0 0 0 -3.5773 -1.2028 -0.1646 N 0 3 0 0 0 0 -7.8889 3.1076 -0.4480 H 0 0 0 0 0 0 -7.0002 2.0043 -2.4873 H 0 0 0 0 0 0 -5.7093 -0.0972 -2.3081 H 0 0 0 0 0 0 -6.2031 0.0019 2.0020 H 0 0 0 0 0 0 -7.4934 2.1020 1.7882 H 0 0 0 0 0 0 -5.3687 -2.1566 -0.8003 H 0 0 0 0 0 0 -5.2328 -1.9731 0.9332 H 0 0 0 0 0 0 -3.2256 -2.9547 -1.3134 H 0 0 0 0 0 0 -2.8589 -3.1199 0.3915 H 0 0 0 0 0 0 -1.2572 -1.5302 -1.6848 H 0 0 0 0 0 0 -0.7738 -3.0269 -0.9354 H 0 0 0 0 0 0 -0.6356 -1.9574 1.2737 H 0 0 0 0 0 0 -1.1360 0.4518 1.5781 H 0 0 0 0 0 0 -1.4659 0.6397 -0.1187 H 0 0 0 0 0 0 -3.5554 0.4824 1.1412 H 0 0 0 0 0 0 -3.0748 -1.0244 1.8912 H 0 0 0 0 0 0 1.3033 -1.8127 -0.3695 H 0 0 0 0 0 0 0.7663 -0.2159 -0.7959 H 0 0 0 0 0 0 1.0796 0.4207 1.7176 H 0 0 0 0 0 0 1.7697 -1.1530 1.9484 H 0 0 0 0 0 0 4.2538 -0.8909 1.9533 H 0 0 0 0 0 0 3.7415 -1.7565 0.5177 H 0 0 0 0 0 0 6.2652 -2.3016 0.4728 H 0 0 0 0 0 0 8.3675 -1.6615 -0.6770 H 0 0 0 0 0 0 8.6307 0.6288 -1.6099 H 0 0 0 0 0 0 6.7968 2.2814 -1.3869 H 0 0 0 0 0 0 4.2624 2.5126 -1.1227 H 0 0 0 0 0 0 4.6582 2.6852 0.5763 H 0 0 0 0 0 0 -3.4985 -0.6040 -0.9754 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 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 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 13 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 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 26 55 1 0 0 0 M CHG 1 26 1 M END > ZINC03814231 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 41.8255 > 8.43473e-05 > 1 $$$$ ZINC03814233 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.8894 -2.7362 -0.0314 C 0 0 0 0 0 0 6.7311 -1.9742 -1.2041 C 0 0 0 0 0 0 6.1602 -0.6888 -1.1384 C 0 0 0 0 0 0 5.7410 -0.1629 0.1036 C 0 0 0 0 0 0 5.9100 -0.9270 1.2794 C 0 0 0 0 0 0 6.4818 -2.2119 1.2097 C 0 0 0 0 0 0 5.1063 1.2124 0.1781 C 0 0 0 0 0 0 3.0242 2.3849 0.7999 C 0 0 0 0 0 0 1.5234 2.2108 1.0903 C 0 0 0 0 0 0 0.7563 1.6838 -0.1368 C 0 0 0 0 0 0 1.4417 0.3945 -0.6370 C 0 0 0 0 0 0 2.9455 0.5964 -0.8896 C 0 0 0 0 0 0 -0.7291 1.4553 0.2094 C 0 0 0 0 0 0 -1.6303 1.1750 -1.0128 C 0 0 0 0 0 0 -2.9827 0.7679 -0.6103 N 0 0 0 0 0 0 -3.9815 1.8525 -0.5572 C 0 0 0 0 0 0 -5.3446 1.3374 -0.5701 N 0 0 0 0 0 0 -5.6751 0.1144 -0.1247 C 0 0 0 0 0 0 -7.0231 -0.2054 0.1333 C 0 0 0 0 0 0 -7.3628 -1.4841 0.6154 C 0 0 0 0 0 0 -6.3573 -2.4445 0.8373 C 0 0 0 0 0 0 -5.0103 -2.1267 0.5729 C 0 0 0 0 0 0 -4.6610 -0.8453 0.0900 C 0 0 0 0 0 0 -3.2300 -0.5103 -0.2278 C 0 0 0 0 0 0 -2.3434 -1.3681 -0.1451 O 0 0 0 0 0 0 3.6319 1.1141 0.3252 N 0 3 0 0 0 0 7.3328 -3.7214 -0.0828 H 0 0 0 0 0 0 7.0556 -2.3785 -2.1535 H 0 0 0 0 0 0 6.0550 -0.1181 -2.0507 H 0 0 0 0 0 0 5.6162 -0.5414 2.2457 H 0 0 0 0 0 0 6.6169 -2.7985 2.1084 H 0 0 0 0 0 0 5.3665 1.8036 -0.7022 H 0 0 0 0 0 0 5.5393 1.7300 1.0362 H 0 0 0 0 0 0 3.1718 3.1670 0.0524 H 0 0 0 0 0 0 3.5252 2.7220 1.7093 H 0 0 0 0 0 0 1.1024 3.1673 1.4066 H 0 0 0 0 0 0 1.3863 1.5311 1.9338 H 0 0 0 0 0 0 0.8098 2.4393 -0.9236 H 0 0 0 0 0 0 1.2922 -0.4107 0.0853 H 0 0 0 0 0 0 0.9792 0.0491 -1.5622 H 0 0 0 0 0 0 3.0950 1.2862 -1.7224 H 0 0 0 0 0 0 3.3752 -0.3590 -1.1945 H 0 0 0 0 0 0 -1.1236 2.3317 0.7267 H 0 0 0 0 0 0 -0.8051 0.6340 0.9245 H 0 0 0 0 0 0 -1.2112 0.3889 -1.6415 H 0 0 0 0 0 0 -1.6737 2.0578 -1.6515 H 0 0 0 0 0 0 -3.8656 2.5253 -1.4079 H 0 0 0 0 0 0 -3.8291 2.4406 0.3489 H 0 0 0 0 0 0 -6.0927 2.0086 -0.6884 H 0 0 0 0 0 0 -7.8038 0.5228 -0.0318 H 0 0 0 0 0 0 -8.3964 -1.7285 0.8140 H 0 0 0 0 0 0 -6.6196 -3.4269 1.2043 H 0 0 0 0 0 0 -4.2445 -2.8723 0.7341 H 0 0 0 0 0 0 3.4810 0.4251 1.0495 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 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 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 13 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 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ZINC03814233 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 52.5619 > 4.9844e-05 > 1 $$$$ ZINC03814230 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.7363 1.8671 0.0417 C 0 0 0 0 0 0 7.3283 1.2619 1.2452 C 0 0 0 0 0 0 6.4528 0.1595 1.2189 C 0 0 0 0 0 0 5.9786 -0.3388 -0.0147 C 0 0 0 0 0 0 6.3978 0.2654 -1.2205 C 0 0 0 0 0 0 7.2738 1.3674 -1.1902 C 0 0 0 0 0 0 5.0194 -1.5130 -0.0485 C 0 0 0 0 0 0 2.7436 -2.1696 -0.7414 C 0 0 0 0 0 0 1.3467 -1.6523 -1.1253 C 0 0 0 0 0 0 0.6919 -0.8808 0.0340 C 0 0 0 0 0 0 1.6400 0.2468 0.4830 C 0 0 0 0 0 0 3.0377 -0.2954 0.8347 C 0 0 0 0 0 0 -0.7080 -0.3706 -0.3607 C 0 0 0 0 0 0 -1.5258 0.1818 0.8245 C 0 0 0 0 0 0 -2.9228 0.4290 0.4455 N 0 0 0 0 0 0 -3.2570 1.8220 0.1101 C 0 0 0 0 0 0 -4.3846 1.9373 -0.9307 C 0 0 0 0 0 0 -5.5246 0.9949 -0.6068 C 0 0 0 0 0 0 -6.8450 1.3170 -0.9841 C 0 0 0 0 0 0 -7.8994 0.4367 -0.6765 C 0 0 0 0 0 0 -7.6362 -0.7664 0.0051 C 0 0 0 0 0 0 -6.3176 -1.0900 0.3801 C 0 0 0 0 0 0 -5.2523 -0.2108 0.0819 C 0 0 0 0 0 0 -3.8400 -0.5711 0.4651 C 0 0 0 0 0 0 -3.5537 -1.7262 0.7869 O 0 0 0 0 0 0 3.6281 -1.0590 -0.3000 N 0 3 0 0 0 0 8.4140 2.7099 0.0634 H 0 0 0 0 0 0 7.6962 1.6432 2.1883 H 0 0 0 0 0 0 6.1592 -0.2954 2.1549 H 0 0 0 0 0 0 6.0672 -0.1089 -2.1794 H 0 0 0 0 0 0 7.6018 1.8292 -2.1117 H 0 0 0 0 0 0 5.0763 -2.0828 0.8811 H 0 0 0 0 0 0 5.3483 -2.1861 -0.8428 H 0 0 0 0 0 0 2.6594 -2.9131 0.0540 H 0 0 0 0 0 0 3.1830 -2.6793 -1.6009 H 0 0 0 0 0 0 0.7154 -2.4968 -1.4099 H 0 0 0 0 0 0 1.4117 -1.0157 -2.0097 H 0 0 0 0 0 0 0.5634 -1.5773 0.8657 H 0 0 0 0 0 0 1.7187 1.0035 -0.2999 H 0 0 0 0 0 0 1.2307 0.7587 1.3553 H 0 0 0 0 0 0 2.9769 -0.9350 1.7175 H 0 0 0 0 0 0 3.6778 0.5463 1.1034 H 0 0 0 0 0 0 -1.2626 -1.2018 -0.8013 H 0 0 0 0 0 0 -0.6354 0.3853 -1.1442 H 0 0 0 0 0 0 -1.0803 1.1017 1.2038 H 0 0 0 0 0 0 -1.4961 -0.5190 1.6617 H 0 0 0 0 0 0 -3.5763 2.3074 1.0338 H 0 0 0 0 0 0 -2.3807 2.3666 -0.2427 H 0 0 0 0 0 0 -4.7473 2.9651 -0.9814 H 0 0 0 0 0 0 -4.0085 1.6851 -1.9231 H 0 0 0 0 0 0 -7.0570 2.2375 -1.5095 H 0 0 0 0 0 0 -8.9115 0.6830 -0.9647 H 0 0 0 0 0 0 -8.4457 -1.4434 0.2384 H 0 0 0 0 0 0 -6.1243 -2.0195 0.8979 H 0 0 0 0 0 0 3.6951 -0.4121 -1.0735 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 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 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 13 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 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 55 1 0 0 0 M CHG 1 26 1 M END > ZINC03814230 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 64.6413 > 4.08608e-05 > 1 $$$$ ZINC03814235 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.4244 2.3373 -0.2401 C 0 0 0 0 0 0 -7.1064 1.5542 -1.3656 C 0 0 0 0 0 0 -6.3620 0.3689 -1.2126 C 0 0 0 0 0 0 -5.9289 -0.0347 0.0697 C 0 0 0 0 0 0 -6.2580 0.7490 1.1977 C 0 0 0 0 0 0 -7.0031 1.9335 1.0408 C 0 0 0 0 0 0 -5.1095 -1.2997 0.2384 C 0 0 0 0 0 0 -2.9135 -2.1296 0.9993 C 0 0 0 0 0 0 -1.4617 -1.7351 1.3190 C 0 0 0 0 0 0 -0.7409 -1.1832 0.0767 C 0 0 0 0 0 0 -1.5605 -0.0138 -0.5000 C 0 0 0 0 0 0 -3.0154 -0.4294 -0.7845 C 0 0 0 0 0 0 0.7131 -0.7949 0.4070 C 0 0 0 0 0 0 1.5671 -0.4771 -0.8378 C 0 0 0 0 0 0 2.9924 -0.3544 -0.5033 N 0 0 0 0 0 0 3.4606 1.0292 -0.3180 C 0 0 0 0 0 0 4.9260 1.1473 0.0427 C 0 0 0 0 0 0 5.5250 2.4017 0.2732 C 0 0 0 0 0 0 6.8932 2.4727 0.6030 C 0 0 0 0 0 0 7.6589 1.2932 0.7010 C 0 0 0 0 0 0 7.0594 0.0392 0.4699 C 0 0 0 0 0 0 5.6909 -0.0273 0.1410 C 0 0 0 0 0 0 5.0661 -1.2690 -0.0944 N 0 0 0 0 0 0 3.7736 -1.4630 -0.3918 C 0 0 0 0 0 0 3.3354 -2.6016 -0.5381 O 0 0 0 0 0 0 -3.6718 -0.9831 0.4326 N 0 3 0 0 0 0 -8.0017 3.2443 -0.3586 H 0 0 0 0 0 0 -7.4426 1.8637 -2.3460 H 0 0 0 0 0 0 -6.1362 -0.2217 -2.0898 H 0 0 0 0 0 0 -5.9573 0.4526 2.1930 H 0 0 0 0 0 0 -7.2619 2.5335 1.9028 H 0 0 0 0 0 0 -5.2452 -1.9627 -0.6184 H 0 0 0 0 0 0 -5.5009 -1.8341 1.1063 H 0 0 0 0 0 0 -2.9258 -2.9646 0.2956 H 0 0 0 0 0 0 -3.3956 -2.4829 1.9127 H 0 0 0 0 0 0 -0.9262 -2.6077 1.6990 H 0 0 0 0 0 0 -1.4408 -0.9971 2.1231 H 0 0 0 0 0 0 -0.7041 -1.9814 -0.6681 H 0 0 0 0 0 0 -1.5408 0.8327 0.1889 H 0 0 0 0 0 0 -1.1081 0.3426 -1.4268 H 0 0 0 0 0 0 -3.0402 -1.1701 -1.5862 H 0 0 0 0 0 0 -3.5593 0.4431 -1.1493 H 0 0 0 0 0 0 1.1758 -1.6291 0.9384 H 0 0 0 0 0 0 0.7382 0.0480 1.0994 H 0 0 0 0 0 0 1.2211 0.4418 -1.3112 H 0 0 0 0 0 0 1.4407 -1.2580 -1.5910 H 0 0 0 0 0 0 2.8721 1.5049 0.4669 H 0 0 0 0 0 0 3.2938 1.5903 -1.2381 H 0 0 0 0 0 0 4.9438 3.3093 0.1970 H 0 0 0 0 0 0 7.3579 3.4326 0.7796 H 0 0 0 0 0 0 8.7083 1.3510 0.9527 H 0 0 0 0 0 0 7.6559 -0.8586 0.5466 H 0 0 0 0 0 0 5.6265 -2.1027 -0.0227 H 0 0 0 0 0 0 -3.6518 -0.2475 1.1253 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 26 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 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 13 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 26 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 26 54 1 0 0 0 M CHG 1 26 1 M END > ZINC03814235 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 28.0099 > 9.40597e-05 > 1 $$$$ ZINC03814234 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.2822 -2.5037 0.2369 C 0 0 0 0 0 0 6.8654 -2.0947 -1.0438 C 0 0 0 0 0 0 6.1967 -0.8666 -1.2095 C 0 0 0 0 0 0 5.9396 -0.0441 -0.0904 C 0 0 0 0 0 0 6.3681 -0.4538 1.1915 C 0 0 0 0 0 0 7.0360 -1.6827 1.3533 C 0 0 0 0 0 0 5.2016 1.2687 -0.2681 C 0 0 0 0 0 0 3.0509 2.2286 -1.0071 C 0 0 0 0 0 0 1.5736 1.9207 -1.3052 C 0 0 0 0 0 0 0.8302 1.4276 -0.0509 C 0 0 0 0 0 0 1.5919 0.2250 0.5414 C 0 0 0 0 0 0 3.0720 0.5555 0.8014 C 0 0 0 0 0 0 -0.6379 1.0936 -0.3806 C 0 0 0 0 0 0 -1.5164 0.8409 0.8637 C 0 0 0 0 0 0 -2.9203 0.5442 0.4977 N 0 0 0 0 0 0 -3.2521 -0.7570 0.2487 C 0 0 0 0 0 0 -2.4299 -1.6799 0.2706 O 0 0 0 0 0 0 -4.6897 -1.0470 -0.0759 C 0 0 0 0 0 0 -5.1533 -2.3573 -0.3242 C 0 0 0 0 0 0 -6.5134 -2.5747 -0.6257 C 0 0 0 0 0 0 -7.4082 -1.4866 -0.6798 C 0 0 0 0 0 0 -6.9483 -0.1779 -0.4330 C 0 0 0 0 0 0 -5.5877 0.0310 -0.1319 C 0 0 0 0 0 0 -5.0842 1.3201 0.1206 N 0 0 0 0 0 0 -3.8009 1.5908 0.4182 C 0 0 0 0 0 0 -3.4647 2.7601 0.5955 O 0 0 0 0 0 0 3.7432 1.0443 -0.4343 N 0 3 0 0 0 0 7.8003 -3.4449 0.3621 H 0 0 0 0 0 0 7.0684 -2.7251 -1.8990 H 0 0 0 0 0 0 5.8977 -0.5684 -2.2047 H 0 0 0 0 0 0 6.1963 0.1646 2.0618 H 0 0 0 0 0 0 7.3680 -1.9975 2.3335 H 0 0 0 0 0 0 5.6125 1.7620 -1.1511 H 0 0 0 0 0 0 5.3945 1.9352 0.5749 H 0 0 0 0 0 0 3.5426 2.5393 -1.9307 H 0 0 0 0 0 0 3.1239 3.0700 -0.3148 H 0 0 0 0 0 0 1.5007 1.1750 -2.0992 H 0 0 0 0 0 0 1.0882 2.8188 -1.6927 H 0 0 0 0 0 0 0.8312 2.2374 0.6820 H 0 0 0 0 0 0 1.1354 -0.0892 1.4809 H 0 0 0 0 0 0 1.5135 -0.6332 -0.1288 H 0 0 0 0 0 0 3.5656 -0.3424 1.1759 H 0 0 0 0 0 0 3.1528 1.3077 1.5886 H 0 0 0 0 0 0 -0.6799 0.2294 -1.0462 H 0 0 0 0 0 0 -1.0727 1.9239 -0.9408 H 0 0 0 0 0 0 -1.4631 1.7023 1.5326 H 0 0 0 0 0 0 -1.1102 0.0246 1.4621 H 0 0 0 0 0 0 -4.4702 -3.1944 -0.2827 H 0 0 0 0 0 0 -6.8714 -3.5772 -0.8150 H 0 0 0 0 0 0 -8.4503 -1.6573 -0.9105 H 0 0 0 0 0 0 -7.6427 0.6493 -0.4762 H 0 0 0 0 0 0 -5.7183 2.1045 0.0743 H 0 0 0 0 0 0 3.6627 0.2994 -1.1128 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 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 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 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 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 27 53 1 0 0 0 M CHG 1 27 1 M END > ZINC03814234 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 36.725 > 5.69398e-05 > 1 $$$$ ZINC03814232 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.6628 -2.0121 -0.0961 C 0 0 0 0 0 0 -7.3242 -1.4166 1.1334 C 0 0 0 0 0 0 -6.5143 -0.2651 1.1600 C 0 0 0 0 0 0 -6.0363 0.2924 -0.0464 C 0 0 0 0 0 0 -6.3860 -0.3028 -1.2786 C 0 0 0 0 0 0 -7.1965 -1.4541 -1.3012 C 0 0 0 0 0 0 -5.1469 1.5205 -0.0231 C 0 0 0 0 0 0 -2.8950 2.3269 -0.6330 C 0 0 0 0 0 0 -1.4639 1.8994 -1.0005 C 0 0 0 0 0 0 -0.7880 1.1261 0.1461 C 0 0 0 0 0 0 -1.6892 -0.0581 0.5495 C 0 0 0 0 0 0 -3.1204 0.3980 0.8831 C 0 0 0 0 0 0 0.6310 0.6791 -0.2570 C 0 0 0 0 0 0 1.4721 0.1306 0.9162 C 0 0 0 0 0 0 2.8319 -0.2683 0.4813 N 0 0 0 0 0 0 3.0130 -1.5402 0.0302 C 0 0 0 0 0 0 2.0656 -2.3199 -0.0986 O 0 0 0 0 0 0 4.4035 -2.0819 -0.3375 C 0 0 0 0 0 0 5.4928 -1.0312 -0.3374 C 0 0 0 0 0 0 6.7937 -1.3805 -0.7592 C 0 0 0 0 0 0 7.8186 -0.4164 -0.7619 C 0 0 0 0 0 0 7.5464 0.8984 -0.3422 C 0 0 0 0 0 0 6.2488 1.2471 0.0794 C 0 0 0 0 0 0 5.2121 0.2851 0.0847 C 0 0 0 0 0 0 3.8245 0.6621 0.5365 C 0 0 0 0 0 0 3.6176 1.8168 0.9193 O 0 0 0 0 0 0 -3.7250 1.1556 -0.2470 N 0 3 0 0 0 0 -8.2896 -2.8935 -0.1151 H 0 0 0 0 0 0 -7.6942 -1.8439 2.0557 H 0 0 0 0 0 0 -6.2730 0.1804 2.1153 H 0 0 0 0 0 0 -6.0506 0.1146 -2.2178 H 0 0 0 0 0 0 -7.4705 -1.9101 -2.2430 H 0 0 0 0 0 0 -5.2617 2.0604 0.9189 H 0 0 0 0 0 0 -5.4936 2.1946 -0.8088 H 0 0 0 0 0 0 -2.8698 3.0482 0.1866 H 0 0 0 0 0 0 -3.3435 2.8384 -1.4867 H 0 0 0 0 0 0 -1.4776 1.2884 -1.9051 H 0 0 0 0 0 0 -0.8741 2.7849 -1.2465 H 0 0 0 0 0 0 -0.6950 1.8015 0.9995 H 0 0 0 0 0 0 -1.2761 -0.5718 1.4185 H 0 0 0 0 0 0 -1.7113 -0.7999 -0.2513 H 0 0 0 0 0 0 -3.1139 1.0172 1.7822 H 0 0 0 0 0 0 -3.7184 -0.4843 1.1161 H 0 0 0 0 0 0 0.5717 -0.0674 -1.0511 H 0 0 0 0 0 0 1.1616 1.5311 -0.6867 H 0 0 0 0 0 0 1.5184 0.8747 1.7141 H 0 0 0 0 0 0 0.9691 -0.7149 1.3869 H 0 0 0 0 0 0 4.3489 -2.5410 -1.3253 H 0 0 0 0 0 0 4.6673 -2.8705 0.3679 H 0 0 0 0 0 0 7.0141 -2.3888 -1.0816 H 0 0 0 0 0 0 8.8148 -0.6851 -1.0841 H 0 0 0 0 0 0 8.3333 1.6396 -0.3421 H 0 0 0 0 0 0 6.0537 2.2611 0.4013 H 0 0 0 0 0 0 -3.7317 0.5259 -1.0375 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 27 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 35 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 13 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 54 1 0 0 0 M CHG 1 27 1 M END > ZINC03814232 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 56.5589 > 5.68758e-05 > 1 $$$$ ZINC03814236 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.3454 -2.2590 0.0298 C 0 0 0 0 0 0 -7.8812 -1.7780 1.2685 C 0 0 0 0 0 0 -7.1260 -0.5910 1.3264 C 0 0 0 0 0 0 -6.8298 0.1178 0.1411 C 0 0 0 0 0 0 -7.3058 -0.3631 -1.0986 C 0 0 0 0 0 0 -8.0602 -1.5507 -1.1525 C 0 0 0 0 0 0 -5.9994 1.3852 0.2032 C 0 0 0 0 0 0 -3.7755 2.2472 0.8394 C 0 0 0 0 0 0 -2.3186 1.8609 1.1468 C 0 0 0 0 0 0 -1.6309 1.2163 -0.0702 C 0 0 0 0 0 0 -2.4842 0.0267 -0.5541 C 0 0 0 0 0 0 -3.9417 0.4388 -0.8254 C 0 0 0 0 0 0 -0.1847 0.8064 0.2715 C 0 0 0 0 0 0 0.6550 0.3922 -0.9563 C 0 0 0 0 0 0 2.0374 0.0168 -0.5801 N 0 0 0 0 0 0 2.9940 0.9911 -0.5963 C 0 0 0 0 0 0 2.7538 2.1723 -0.8643 O 0 0 0 0 0 0 4.3985 0.5776 -0.2559 C 0 0 0 0 0 0 5.4734 1.4936 -0.2655 C 0 0 0 0 0 0 6.7730 1.0552 0.0634 C 0 0 0 0 0 0 7.0007 -0.2941 0.4017 C 0 0 0 0 0 0 5.9293 -1.2100 0.4120 C 0 0 0 0 0 0 4.6326 -0.7653 0.0820 C 0 0 0 0 0 0 3.5319 -1.6442 0.0805 N 0 0 0 0 0 0 2.2723 -1.2860 -0.2270 C 0 0 0 0 0 0 1.3809 -2.1317 -0.1689 O 0 0 0 0 0 0 8.5902 -0.8254 0.8046 Cl 0 0 0 0 0 0 -4.5577 1.0724 0.3728 N 0 3 0 0 0 0 -8.9298 -3.1683 -0.0126 H 0 0 0 0 0 0 -8.1143 -2.3211 2.1745 H 0 0 0 0 0 0 -6.7915 -0.2349 2.2908 H 0 0 0 0 0 0 -7.1051 0.1690 -2.0183 H 0 0 0 0 0 0 -8.4287 -1.9197 -2.1002 H 0 0 0 0 0 0 -6.3610 1.9763 1.0469 H 0 0 0 0 0 0 -6.1587 1.9931 -0.6896 H 0 0 0 0 0 0 -4.2297 2.6657 1.7395 H 0 0 0 0 0 0 -3.8009 3.0328 0.0814 H 0 0 0 0 0 0 -2.2853 1.1787 1.9985 H 0 0 0 0 0 0 -1.7659 2.7510 1.4546 H 0 0 0 0 0 0 -1.5868 1.9620 -0.8670 H 0 0 0 0 0 0 -2.0660 -0.3944 -1.4692 H 0 0 0 0 0 0 -2.4553 -0.7778 0.1834 H 0 0 0 0 0 0 -4.5025 -0.4495 -1.1198 H 0 0 0 0 0 0 -3.9826 1.1283 -1.6708 H 0 0 0 0 0 0 -0.1939 -0.0025 1.0045 H 0 0 0 0 0 0 0.3157 1.6457 0.7587 H 0 0 0 0 0 0 0.6567 1.2009 -1.6900 H 0 0 0 0 0 0 0.1803 -0.4349 -1.4857 H 0 0 0 0 0 0 5.3049 2.5299 -0.5248 H 0 0 0 0 0 0 7.5987 1.7528 0.0566 H 0 0 0 0 0 0 6.1166 -2.2418 0.6727 H 0 0 0 0 0 0 3.6830 -2.6114 0.3299 H 0 0 0 0 0 0 -4.5190 0.3811 1.1091 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 28 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 28 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 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 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 28 53 1 0 0 0 M CHG 1 28 1 M END > ZINC03814236 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 40.7322 > 8.76041e-05 > 1 $$$$ ZINC03814290 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -6.9531 3.5050 0.5484 C 0 0 0 0 0 0 -7.2528 2.1420 0.2912 O 0 0 0 0 0 0 -6.2107 1.2579 0.1035 C 0 0 0 0 0 0 -4.8424 1.6388 0.1730 C 0 0 0 0 0 0 -3.8553 0.6607 -0.0336 C 0 0 0 0 0 0 -4.2024 -0.6551 -0.3016 C 0 0 0 0 0 0 -5.5431 -1.0629 -0.3730 C 0 0 0 0 0 0 -6.5610 -0.0931 -0.1686 C 0 0 0 0 0 0 -7.9073 -0.3882 -0.2184 O 0 0 0 0 0 0 -8.2998 -1.7241 -0.4950 C 0 0 0 0 0 0 -2.9966 -1.4607 -0.4737 C 0 0 0 0 0 0 -2.9160 -2.6696 -0.6800 O 0 0 0 0 0 0 -1.7730 -0.5376 -0.3514 C 0 0 1 0 0 0 -2.3608 0.8552 0.0112 C 0 0 0 0 0 0 -0.7383 -1.0812 0.6609 C 0 0 0 0 0 0 0.6289 -0.3649 0.6384 C 0 0 0 0 0 0 1.4007 -0.6164 -0.6726 C 0 0 0 0 0 0 2.8016 0.0217 -0.6483 C 0 0 0 0 0 0 2.8939 -0.1747 1.7991 C 0 0 0 0 0 0 1.4982 -0.8217 1.8247 C 0 0 0 0 0 0 4.9955 0.0471 0.5244 C 0 0 0 0 0 0 5.8924 -0.6398 -0.5227 C 0 0 0 0 0 0 7.3162 -0.1322 -0.4377 C 0 0 0 0 0 0 7.7060 1.0109 -1.1687 C 0 0 0 0 0 0 9.0272 1.4899 -1.0786 C 0 0 0 0 0 0 9.9626 0.8296 -0.2596 C 0 0 0 0 0 0 9.5780 -0.3123 0.4683 C 0 0 0 0 0 0 8.2576 -0.7937 0.3803 C 0 0 0 0 0 0 3.5954 -0.4563 0.5176 N 0 3 0 0 0 0 -6.3867 3.6211 1.4732 H 0 0 0 0 0 0 -6.3994 3.9545 -0.2768 H 0 0 0 0 0 0 -7.8839 4.0608 0.6611 H 0 0 0 0 0 0 -4.5423 2.6540 0.3813 H 0 0 0 0 0 0 -5.7614 -2.0994 -0.5819 H 0 0 0 0 0 0 -9.3882 -1.7837 -0.5016 H 0 0 0 0 0 0 -7.9467 -2.0494 -1.4744 H 0 0 0 0 0 0 -7.9374 -2.4130 0.2691 H 0 0 0 0 0 0 -1.3449 -0.5009 -1.3520 H 0 0 0 0 0 0 -2.0578 1.6182 -0.7066 H 0 0 0 0 0 0 -2.0692 1.1840 1.0092 H 0 0 0 0 0 0 -1.1720 -1.0160 1.6608 H 0 0 0 0 0 0 -0.5839 -2.1482 0.4863 H 0 0 0 0 0 0 0.4552 0.7082 0.7415 H 0 0 0 0 0 0 1.4854 -1.6895 -0.8551 H 0 0 0 0 0 0 0.8458 -0.2129 -1.5208 H 0 0 0 0 0 0 2.7128 1.1096 -0.6135 H 0 0 0 0 0 0 3.3076 -0.2176 -1.5839 H 0 0 0 0 0 0 2.8092 0.9041 1.9464 H 0 0 0 0 0 0 3.4765 -0.5593 2.6385 H 0 0 0 0 0 0 1.0015 -0.5715 2.7644 H 0 0 0 0 0 0 1.5942 -1.9093 1.8196 H 0 0 0 0 0 0 5.0045 1.1299 0.3835 H 0 0 0 0 0 0 5.4388 -0.1326 1.5059 H 0 0 0 0 0 0 5.8970 -1.7216 -0.3793 H 0 0 0 0 0 0 5.5352 -0.4652 -1.5379 H 0 0 0 0 0 0 7.0049 1.5287 -1.8075 H 0 0 0 0 0 0 9.3288 2.3626 -1.6411 H 0 0 0 0 0 0 10.9778 1.1958 -0.1944 H 0 0 0 0 0 0 10.3014 -0.8203 1.0908 H 0 0 0 0 0 0 7.9844 -1.6752 0.9426 H 0 0 0 0 0 0 3.6526 -1.4634 0.4468 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 4 33 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 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 29 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 29 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 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 60 1 0 0 0 29 61 1 0 0 0 M CHG 1 29 1 M END > ZINC03814290 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 13_R_11_14_15_38 > 80.4654 > 6.41019e-05 > 1 $$$$ ZINC03814237 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.6478 1.4399 0.7184 C 0 0 0 0 0 0 7.1069 0.6958 1.7837 C 0 0 0 0 0 0 6.1907 -0.3417 1.5257 C 0 0 0 0 0 0 5.8088 -0.6353 0.1980 C 0 0 0 0 0 0 6.3610 0.1075 -0.8689 C 0 0 0 0 0 0 7.2774 1.1440 -0.6069 C 0 0 0 0 0 0 4.8064 -1.7375 -0.0848 C 0 0 0 0 0 0 2.5753 -2.1614 -1.0523 C 0 0 0 0 0 0 1.2464 -1.5147 -1.4797 C 0 0 0 0 0 0 0.5186 -0.8656 -0.2883 C 0 0 0 0 0 0 1.4765 0.1253 0.4019 C 0 0 0 0 0 0 2.8074 -0.5435 0.7924 C 0 0 0 0 0 0 -0.7975 -0.2042 -0.7443 C 0 0 0 0 0 0 -1.7271 0.2162 0.4189 C 0 0 0 0 0 0 -2.9965 0.8142 -0.0487 N 0 0 0 0 0 0 -3.1346 2.2390 0.0738 C 0 0 0 0 0 0 -2.0371 3.0976 -0.1842 C 0 0 0 0 0 0 -2.1658 4.4928 -0.0407 C 0 0 0 0 0 0 -3.3909 5.0507 0.3673 C 0 0 0 0 0 0 -4.4880 4.2114 0.6315 C 0 0 0 0 0 0 -4.3610 2.8166 0.4885 C 0 0 0 0 0 0 -3.9581 0.0714 -0.6729 C 0 0 0 0 0 0 -4.8088 0.5569 -1.4179 O 0 0 0 0 0 0 -3.9358 -1.4259 -0.5127 C 0 0 0 0 0 0 -4.0385 -2.0253 0.7641 C 0 0 0 0 0 0 -4.0440 -3.4282 0.8939 C 0 0 0 0 0 0 -3.9678 -4.2417 -0.2526 C 0 0 0 0 0 0 -3.8992 -3.6529 -1.5297 C 0 0 0 0 0 0 -3.8932 -2.2501 -1.6589 C 0 0 0 0 0 0 3.4652 -1.1750 -0.3852 N 0 3 0 0 0 0 8.3564 2.2325 0.9178 H 0 0 0 0 0 0 7.4042 0.9204 2.7992 H 0 0 0 0 0 0 5.7944 -0.9059 2.3587 H 0 0 0 0 0 0 6.1026 -0.1095 -1.8960 H 0 0 0 0 0 0 7.7069 1.7116 -1.4215 H 0 0 0 0 0 0 4.7530 -2.4332 0.7551 H 0 0 0 0 0 0 5.1770 -2.3109 -0.9368 H 0 0 0 0 0 0 2.3826 -2.9995 -0.3793 H 0 0 0 0 0 0 3.0693 -2.5750 -1.9336 H 0 0 0 0 0 0 0.6064 -2.2738 -1.9345 H 0 0 0 0 0 0 1.4266 -0.7706 -2.2580 H 0 0 0 0 0 0 0.2647 -1.6573 0.4201 H 0 0 0 0 0 0 1.6673 0.9779 -0.2526 H 0 0 0 0 0 0 1.0145 0.5363 1.3007 H 0 0 0 0 0 0 2.6340 -1.2949 1.5652 H 0 0 0 0 0 0 3.4579 0.2130 1.2338 H 0 0 0 0 0 0 -1.3307 -0.9115 -1.3805 H 0 0 0 0 0 0 -0.5849 0.6533 -1.3840 H 0 0 0 0 0 0 -1.2185 0.9276 1.0687 H 0 0 0 0 0 0 -1.9137 -0.6328 1.0728 H 0 0 0 0 0 0 -1.0873 2.7039 -0.5085 H 0 0 0 0 0 0 -1.3263 5.1403 -0.2487 H 0 0 0 0 0 0 -3.4923 6.1215 0.4735 H 0 0 0 0 0 0 -5.4318 4.6376 0.9409 H 0 0 0 0 0 0 -5.2217 2.1965 0.6974 H 0 0 0 0 0 0 -4.1267 -1.4095 1.6483 H 0 0 0 0 0 0 -4.1271 -3.8815 1.8717 H 0 0 0 0 0 0 -3.9885 -5.3180 -0.1544 H 0 0 0 0 0 0 -3.8714 -4.2771 -2.4116 H 0 0 0 0 0 0 -3.8665 -1.8015 -2.6427 H 0 0 0 0 0 0 3.6323 -0.4323 -1.0501 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 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 30 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 30 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 10 13 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 30 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 M CHG 1 30 1 M END > ZINC03814237 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 92.6288 > 8.26048e-05 > 1 $$$$ ZINC03814241 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.9742 1.7585 0.1593 C 0 0 0 0 0 0 6.5773 1.2382 1.4055 C 0 0 0 0 0 0 5.8240 0.0503 1.4662 C 0 0 0 0 0 0 5.4609 -0.6194 0.2768 C 0 0 0 0 0 0 5.8695 -0.0993 -0.9712 C 0 0 0 0 0 0 6.6231 1.0887 -1.0278 C 0 0 0 0 0 0 4.6293 -1.8860 0.3345 C 0 0 0 0 0 0 2.4642 -2.8475 -0.3644 C 0 0 0 0 0 0 1.0478 -2.5201 -0.8704 C 0 0 0 0 0 0 0.2468 -1.6884 0.1493 C 0 0 0 0 0 0 1.0749 -0.4416 0.5285 C 0 0 0 0 0 0 2.4933 -0.8009 1.0024 C 0 0 0 0 0 0 -1.1373 -1.3135 -0.4221 C 0 0 0 0 0 0 -2.1225 -0.7297 0.6224 C 0 0 0 0 0 0 -3.2735 -0.0259 0.0139 N 0 0 0 0 0 0 -4.5501 -0.6774 0.0864 C 0 0 0 0 0 0 -5.7218 0.0493 0.4154 C 0 0 0 0 0 0 -6.9678 -0.5997 0.5078 C 0 0 0 0 0 0 -7.0612 -1.9841 0.2780 C 0 0 0 0 0 0 -5.9062 -2.7193 -0.0450 C 0 0 0 0 0 0 -4.6591 -2.0717 -0.1381 C 0 0 0 0 0 0 -3.1271 1.1588 -0.6539 C 0 0 0 0 0 0 -3.9724 1.6195 -1.4200 O 0 0 0 0 0 0 -1.8232 1.9018 -0.5250 C 0 0 0 0 0 0 -1.0432 2.1644 -1.6690 C 0 0 0 0 0 0 0.1743 2.8441 -1.5188 C 0 0 0 0 0 0 0.6512 3.2328 -0.3212 N 0 0 0 0 0 0 -0.1303 3.0621 0.7616 C 0 0 0 0 0 0 -1.3635 2.3936 0.7156 C 0 0 0 0 0 0 3.2130 -1.6111 -0.0172 N 0 3 0 0 0 0 7.5563 2.6691 0.1145 H 0 0 0 0 0 0 6.8585 1.7526 2.3145 H 0 0 0 0 0 0 5.5357 -0.3347 2.4345 H 0 0 0 0 0 0 5.6224 -0.6015 -1.8960 H 0 0 0 0 0 0 6.9410 1.4887 -1.9812 H 0 0 0 0 0 0 4.6986 -2.3465 1.3220 H 0 0 0 0 0 0 5.0635 -2.5987 -0.3694 H 0 0 0 0 0 0 2.4072 -3.5019 0.5079 H 0 0 0 0 0 0 2.9984 -3.4027 -1.1378 H 0 0 0 0 0 0 0.5175 -3.4497 -1.0870 H 0 0 0 0 0 0 1.1102 -1.9844 -1.8198 H 0 0 0 0 0 0 0.0942 -2.2975 1.0429 H 0 0 0 0 0 0 1.1368 0.2378 -0.3236 H 0 0 0 0 0 0 0.5814 0.1226 1.3199 H 0 0 0 0 0 0 2.4453 -1.3484 1.9456 H 0 0 0 0 0 0 3.0327 0.1257 1.2055 H 0 0 0 0 0 0 -1.5987 -2.1971 -0.8652 H 0 0 0 0 0 0 -0.9947 -0.6266 -1.2560 H 0 0 0 0 0 0 -1.6218 -0.0682 1.3227 H 0 0 0 0 0 0 -2.4752 -1.5367 1.2663 H 0 0 0 0 0 0 -5.6810 1.1142 0.5971 H 0 0 0 0 0 0 -7.8548 -0.0326 0.7525 H 0 0 0 0 0 0 -8.0192 -2.4800 0.3460 H 0 0 0 0 0 0 -5.9808 -3.7820 -0.2258 H 0 0 0 0 0 0 -3.7950 -2.6629 -0.3975 H 0 0 0 0 0 0 -1.3864 1.8605 -2.6487 H 0 0 0 0 0 0 0.7991 3.0473 -2.3760 H 0 0 0 0 0 0 0.2555 3.4374 1.6979 H 0 0 0 0 0 0 -1.9517 2.2763 1.6149 H 0 0 0 0 0 0 3.2533 -1.0421 -0.8519 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 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 30 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 30 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 10 13 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 30 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 M CHG 1 30 1 M END > ZINC03814241 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 51.6528 > 7.2005e-05 > 1 $$$$ ZINC03814239 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 6.9841 1.4554 0.1056 C 0 0 0 0 0 0 6.5708 0.9874 1.3670 C 0 0 0 0 0 0 5.7953 -0.1835 1.4655 C 0 0 0 0 0 0 5.4263 -0.8886 0.2986 C 0 0 0 0 0 0 5.8516 -0.4213 -0.9646 C 0 0 0 0 0 0 6.6276 0.7498 -1.0590 C 0 0 0 0 0 0 4.5699 -2.1361 0.3961 C 0 0 0 0 0 0 2.3899 -3.0767 -0.2855 C 0 0 0 0 0 0 0.9833 -2.7369 -0.8101 C 0 0 0 0 0 0 0.1958 -1.8575 0.1793 C 0 0 0 0 0 0 1.0439 -0.6127 0.5178 C 0 0 0 0 0 0 2.4524 -0.9852 1.0125 C 0 0 0 0 0 0 -1.1818 -1.4788 -0.4031 C 0 0 0 0 0 0 -2.1620 -0.8710 0.6313 C 0 0 0 0 0 0 -3.3285 -0.2068 0.0091 N 0 0 0 0 0 0 -4.5944 -0.8770 0.1058 C 0 0 0 0 0 0 -5.7802 -0.1562 0.3959 C 0 0 0 0 0 0 -7.0158 -0.8208 0.5132 C 0 0 0 0 0 0 -7.0851 -2.2158 0.3477 C 0 0 0 0 0 0 -5.9166 -2.9455 0.0640 C 0 0 0 0 0 0 -4.6799 -2.2821 -0.0539 C 0 0 0 0 0 0 -3.2020 0.9568 -0.6977 C 0 0 0 0 0 0 -4.0462 1.3676 -1.4919 O 0 0 0 0 0 0 -1.9213 1.7426 -0.5729 C 0 0 0 0 0 0 -1.1427 1.9943 -1.7246 C 0 0 0 0 0 0 0.0641 2.7153 -1.6262 C 0 0 0 0 0 0 0.4892 3.2092 -0.3790 C 0 0 0 0 0 0 -0.3053 3.0073 0.7648 C 0 0 0 0 0 0 -1.5128 2.2870 0.6672 C 0 0 0 0 0 0 1.6662 3.8673 -0.2776 F 0 0 0 0 0 0 3.1616 -1.8448 0.0258 N 0 3 0 0 0 0 7.5836 2.3527 0.0320 H 0 0 0 0 0 0 6.8567 1.5287 2.2588 H 0 0 0 0 0 0 5.4948 -0.5284 2.4452 H 0 0 0 0 0 0 5.6009 -0.9521 -1.8725 H 0 0 0 0 0 0 6.9586 1.1092 -2.0240 H 0 0 0 0 0 0 4.6242 -2.5624 1.3998 H 0 0 0 0 0 0 4.9936 -2.8819 -0.2793 H 0 0 0 0 0 0 2.3149 -3.7010 0.6073 H 0 0 0 0 0 0 2.9167 -3.6676 -1.0372 H 0 0 0 0 0 0 0.4352 -3.6623 -0.9992 H 0 0 0 0 0 0 1.0602 -2.2334 -1.7759 H 0 0 0 0 0 0 0.0328 -2.4344 1.0923 H 0 0 0 0 0 0 1.1220 0.0345 -0.3580 H 0 0 0 0 0 0 0.5556 -0.0112 1.2851 H 0 0 0 0 0 0 2.3873 -1.4997 1.9731 H 0 0 0 0 0 0 3.0102 -0.0641 1.1886 H 0 0 0 0 0 0 -1.6505 -2.3641 -0.8346 H 0 0 0 0 0 0 -1.0319 -0.8033 -1.2452 H 0 0 0 0 0 0 -1.6594 -0.1781 1.2990 H 0 0 0 0 0 0 -2.4975 -1.6574 1.3087 H 0 0 0 0 0 0 -5.7579 0.9165 0.5278 H 0 0 0 0 0 0 -7.9130 -0.2577 0.7274 H 0 0 0 0 0 0 -8.0352 -2.7239 0.4346 H 0 0 0 0 0 0 -5.9726 -4.0165 -0.0675 H 0 0 0 0 0 0 -3.8055 -2.8708 -0.2818 H 0 0 0 0 0 0 -1.4746 1.6295 -2.6874 H 0 0 0 0 0 0 0.6614 2.9000 -2.5073 H 0 0 0 0 0 0 0.0110 3.4154 1.7139 H 0 0 0 0 0 0 -2.1262 2.1536 1.5476 H 0 0 0 0 0 0 3.2193 -1.3071 -0.8283 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 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 31 61 1 0 0 0 M CHG 1 31 1 M END > ZINC03814239 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 91.1455 > 6.49708e-05 > 1 $$$$ ZINC03814238 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 2.9454 3.5534 -0.5966 C 0 0 0 0 0 0 2.0854 3.1769 0.4698 O 0 0 0 0 0 0 0.8368 2.6885 0.1571 C 0 0 0 0 0 0 -0.0574 2.4917 1.2279 C 0 0 0 0 0 0 -1.3355 1.9409 1.0098 C 0 0 0 0 0 0 -1.7303 1.5476 -0.2882 C 0 0 0 0 0 0 -0.8632 1.8047 -1.3720 C 0 0 0 0 0 0 0.4127 2.3632 -1.1550 C 0 0 0 0 0 0 -3.0788 0.9219 -0.5438 C 0 0 0 0 0 0 -3.8222 1.4836 -1.3467 O 0 0 0 0 0 0 -3.3787 -0.2694 0.0595 N 0 0 0 0 0 0 -2.3448 -1.0992 0.7177 C 0 0 0 0 0 0 -1.3416 -1.7351 -0.2789 C 0 0 0 0 0 0 0.0139 -2.1461 0.3390 C 0 0 0 0 0 0 0.8267 -0.9105 0.7829 C 0 0 0 0 0 0 2.2530 -1.2520 1.2311 C 0 0 0 0 0 0 2.2713 -3.2500 -0.1875 C 0 0 0 0 0 0 0.8403 -2.9603 -0.6793 C 0 0 0 0 0 0 4.4200 -2.1572 0.4197 C 0 0 0 0 0 0 5.1398 -0.8379 0.2140 C 0 0 0 0 0 0 5.4186 -0.3841 -1.0944 C 0 0 0 0 0 0 6.0502 0.8589 -1.2914 C 0 0 0 0 0 0 6.4074 1.6515 -0.1845 C 0 0 0 0 0 0 6.1409 1.1985 1.1211 C 0 0 0 0 0 0 5.5118 -0.0450 1.3220 C 0 0 0 0 0 0 -4.7088 -0.8052 0.0085 C 0 0 0 0 0 0 -5.8343 0.0101 0.2870 C 0 0 0 0 0 0 -7.1355 -0.5268 0.2587 C 0 0 0 0 0 0 -7.3313 -1.8866 -0.0432 C 0 0 0 0 0 0 -6.2236 -2.7091 -0.3176 C 0 0 0 0 0 0 -4.9213 -2.1735 -0.2900 C 0 0 0 0 0 0 2.9701 -1.9859 0.1581 N 0 3 0 0 0 0 3.2369 2.6910 -1.1973 H 0 0 0 0 0 0 2.4810 4.3026 -1.2396 H 0 0 0 0 0 0 3.8564 3.9901 -0.1871 H 0 0 0 0 0 0 0.2413 2.7720 2.2281 H 0 0 0 0 0 0 -2.0099 1.8135 1.8453 H 0 0 0 0 0 0 -1.1805 1.5641 -2.3777 H 0 0 0 0 0 0 1.0472 2.5297 -2.0124 H 0 0 0 0 0 0 -1.8454 -0.5118 1.4809 H 0 0 0 0 0 0 -2.8149 -1.8926 1.3005 H 0 0 0 0 0 0 -1.8159 -2.6087 -0.7282 H 0 0 0 0 0 0 -1.1510 -1.0623 -1.1152 H 0 0 0 0 0 0 -0.1759 -2.7759 1.2107 H 0 0 0 0 0 0 0.8760 -0.1941 -0.0371 H 0 0 0 0 0 0 0.3290 -0.3950 1.6037 H 0 0 0 0 0 0 2.2322 -1.8472 2.1460 H 0 0 0 0 0 0 2.7673 -0.3208 1.4736 H 0 0 0 0 0 0 2.2479 -3.9128 0.6800 H 0 0 0 0 0 0 2.8158 -3.7784 -0.9723 H 0 0 0 0 0 0 0.3322 -3.9020 -0.8967 H 0 0 0 0 0 0 0.8867 -2.4230 -1.6287 H 0 0 0 0 0 0 4.5925 -2.5452 1.4255 H 0 0 0 0 0 0 4.8521 -2.8828 -0.2721 H 0 0 0 0 0 0 5.1625 -0.9793 -1.9598 H 0 0 0 0 0 0 6.2706 1.2065 -2.2917 H 0 0 0 0 0 0 6.8973 2.6039 -0.3359 H 0 0 0 0 0 0 6.4264 1.8073 1.9684 H 0 0 0 0 0 0 5.3204 -0.3746 2.3340 H 0 0 0 0 0 0 -5.7134 1.0584 0.5216 H 0 0 0 0 0 0 -7.9854 0.1076 0.4662 H 0 0 0 0 0 0 -8.3312 -2.2963 -0.0677 H 0 0 0 0 0 0 -6.3762 -3.7524 -0.5537 H 0 0 0 0 0 0 -4.0943 -2.8282 -0.5148 H 0 0 0 0 0 0 2.9275 -1.3952 -0.6611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 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 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 32 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 65 1 0 0 0 M CHG 1 32 1 M END > ZINC03814238 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 90.8215 > 8.32153e-05 > 1 $$$$ ZINC03814240 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.2001 -0.1017 1.3579 C 0 0 0 0 0 0 7.4422 -1.1114 1.9801 C 0 0 0 0 0 0 6.3884 -1.7330 1.2833 C 0 0 0 0 0 0 6.0866 -1.3418 -0.0399 C 0 0 0 0 0 0 6.8556 -0.3348 -0.6641 C 0 0 0 0 0 0 7.9089 0.2842 0.0360 C 0 0 0 0 0 0 4.9395 -1.9928 -0.7882 C 0 0 0 0 0 0 2.7674 -1.5118 -1.8585 C 0 0 0 0 0 0 1.6170 -0.4956 -1.9688 C 0 0 0 0 0 0 0.9058 -0.2861 -0.6192 C 0 0 0 0 0 0 1.9549 0.0980 0.4430 C 0 0 0 0 0 0 3.1060 -0.9228 0.5098 C 0 0 0 0 0 0 -0.2178 0.7628 -0.7501 C 0 0 0 0 0 0 -1.1344 0.8684 0.4890 C 0 0 0 0 0 0 -2.2455 1.8209 0.2711 N 0 0 0 0 0 0 -1.8940 3.1924 0.0419 C 0 0 0 0 0 0 -0.9205 3.8368 0.8441 C 0 0 0 0 0 0 -0.5562 5.1736 0.5918 C 0 0 0 0 0 0 -1.1550 5.8817 -0.4662 C 0 0 0 0 0 0 -2.1228 5.2531 -1.2706 C 0 0 0 0 0 0 -2.4895 3.9172 -1.0197 C 0 0 0 0 0 0 -3.5569 1.4575 0.3829 C 0 0 0 0 0 0 -4.4658 2.2619 0.5816 O 0 0 0 0 0 0 -3.9169 -0.0028 0.3016 C 0 0 0 0 0 0 -3.5515 -0.7804 -0.8202 C 0 0 0 0 0 0 -3.9083 -2.1419 -0.8889 C 0 0 0 0 0 0 -4.6507 -2.7477 0.1517 C 0 0 0 0 0 0 -5.0434 -1.9555 1.2555 C 0 0 0 0 0 0 -4.6871 -0.5935 1.3257 C 0 0 0 0 0 0 -5.0073 -4.1800 0.0845 N 0 3 0 0 0 0 -5.6934 -4.6496 0.9856 O 0 0 0 0 0 0 -4.5763 -4.8355 -0.8593 O 0 5 0 0 0 0 3.7502 -1.1038 -0.8206 N 0 3 0 0 0 0 9.0135 0.3704 1.8924 H 0 0 0 0 0 0 7.6784 -1.4117 2.9921 H 0 0 0 0 0 0 5.8252 -2.5124 1.7777 H 0 0 0 0 0 0 6.6603 -0.0307 -1.6830 H 0 0 0 0 0 0 8.5039 1.0518 -0.4404 H 0 0 0 0 0 0 4.6876 -2.9570 -0.3419 H 0 0 0 0 0 0 5.2835 -2.2034 -1.8027 H 0 0 0 0 0 0 2.3701 -2.5012 -1.6222 H 0 0 0 0 0 0 3.2615 -1.5967 -2.8283 H 0 0 0 0 0 0 0.8996 -0.8426 -2.7153 H 0 0 0 0 0 0 1.9976 0.4575 -2.3414 H 0 0 0 0 0 0 0.4473 -1.2342 -0.3296 H 0 0 0 0 0 0 2.3528 1.0925 0.2316 H 0 0 0 0 0 0 1.4899 0.1656 1.4276 H 0 0 0 0 0 0 2.7328 -1.8824 0.8729 H 0 0 0 0 0 0 3.8346 -0.5743 1.2433 H 0 0 0 0 0 0 -0.8357 0.5140 -1.6138 H 0 0 0 0 0 0 0.2162 1.7388 -0.9752 H 0 0 0 0 0 0 -0.5631 1.1966 1.3547 H 0 0 0 0 0 0 -1.4732 -0.1265 0.7747 H 0 0 0 0 0 0 -0.4588 3.3320 1.6784 H 0 0 0 0 0 0 0.1749 5.6639 1.2186 H 0 0 0 0 0 0 -0.8825 6.9108 -0.6537 H 0 0 0 0 0 0 -2.5923 5.7993 -2.0764 H 0 0 0 0 0 0 -3.2398 3.4579 -1.6478 H 0 0 0 0 0 0 -3.0086 -0.3315 -1.6389 H 0 0 0 0 0 0 -3.6214 -2.7243 -1.7530 H 0 0 0 0 0 0 -5.6278 -2.3925 2.0535 H 0 0 0 0 0 0 -5.0086 0.0024 2.1698 H 0 0 0 0 0 0 4.1052 -0.1966 -1.0906 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 33 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 33 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 57 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 62 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 63 1 0 0 0 M CHG 3 30 1 32 -1 33 1 M END > ZINC03814240 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 102.994 > 5.52429e-05 > 1 $$$$ ZINC03814201 3D Structure written by MMmdl. 68 69 0 0 1 0 999 V2000 7.5813 -2.2215 -1.1283 C 0 0 0 0 0 0 7.7452 -0.9330 -0.3968 N 0 3 0 0 0 0 8.6749 -0.0523 -1.1614 C 0 0 0 0 0 0 8.3452 -1.2055 0.9548 C 0 0 0 0 0 0 9.7126 -1.8830 0.9460 C 0 0 0 0 0 0 10.8498 -1.3097 1.3720 C 0 0 0 0 0 0 6.3631 -0.2361 -0.2922 C 0 0 0 0 0 0 5.6795 0.1253 -1.4812 C 0 0 0 0 0 0 4.4376 0.7864 -1.4206 C 0 0 0 0 0 0 3.8587 1.0971 -0.1750 C 0 0 0 0 0 0 4.5189 0.7230 1.0116 C 0 0 0 0 0 0 5.7614 0.0611 0.9592 C 0 0 0 0 0 0 2.5510 1.8676 -0.1112 C 0 0 0 0 0 0 1.3093 0.9560 -0.0617 C 0 0 0 0 0 0 0.0000 1.7495 0.0009 C 0 0 0 0 0 0 0.0000 2.9790 0.0016 O 0 0 0 0 0 0 -1.3092 0.9559 0.0627 C 0 0 0 0 0 0 -2.5510 1.8674 0.1132 C 0 0 0 0 0 0 -3.8587 1.0968 0.1763 C 0 0 0 0 0 0 -4.5189 0.7240 -1.0107 C 0 0 0 0 0 0 -5.7614 0.0620 -0.9591 C 0 0 0 0 0 0 -6.3631 -0.2364 0.2920 C 0 0 0 0 0 0 -5.6795 0.1237 1.4814 C 0 0 0 0 0 0 -4.4376 0.7848 1.4215 C 0 0 0 0 0 0 -7.7452 -0.9334 0.3958 N 0 3 0 0 0 0 -7.5813 -2.2227 1.1258 C 0 0 0 0 0 0 -8.6750 -0.0536 1.1614 C 0 0 0 0 0 0 -8.3452 -1.2044 -0.9561 C 0 0 0 0 0 0 -9.7126 -1.8819 -0.9480 C 0 0 0 0 0 0 -10.8498 -1.3081 -1.3735 C 0 0 0 0 0 0 7.1171 -2.0835 -2.1048 H 0 0 0 0 0 0 8.5339 -2.7172 -1.3160 H 0 0 0 0 0 0 6.9506 -2.9106 -0.5643 H 0 0 0 0 0 0 8.8128 0.9014 -0.6491 H 0 0 0 0 0 0 9.6603 -0.5011 -1.2916 H 0 0 0 0 0 0 8.3078 0.1674 -2.1637 H 0 0 0 0 0 0 8.4417 -0.2672 1.5049 H 0 0 0 0 0 0 7.6814 -1.8476 1.5365 H 0 0 0 0 0 0 9.7600 -2.9006 0.5815 H 0 0 0 0 0 0 10.8787 -0.3000 1.7589 H 0 0 0 0 0 0 11.7876 -1.8500 1.3460 H 0 0 0 0 0 0 6.0923 -0.0809 -2.4580 H 0 0 0 0 0 0 3.9370 1.0737 -2.3359 H 0 0 0 0 0 0 4.0796 0.9624 1.9710 H 0 0 0 0 0 0 6.2196 -0.1851 1.9050 H 0 0 0 0 0 0 2.4905 2.5338 -0.9741 H 0 0 0 0 0 0 2.5692 2.5207 0.7636 H 0 0 0 0 0 0 1.2827 0.3149 -0.9426 H 0 0 0 0 0 0 1.3602 0.3039 0.8100 H 0 0 0 0 0 0 -1.3601 0.3048 -0.8097 H 0 0 0 0 0 0 -1.2826 0.3138 0.9428 H 0 0 0 0 0 0 -2.4905 2.5326 0.9768 H 0 0 0 0 0 0 -2.5692 2.5215 -0.7608 H 0 0 0 0 0 0 -4.0796 0.9644 -1.9699 H 0 0 0 0 0 0 -6.2196 -0.1831 -1.9052 H 0 0 0 0 0 0 -6.0924 -0.0836 2.4579 H 0 0 0 0 0 0 -3.9370 1.0711 2.3371 H 0 0 0 0 0 0 -7.1171 -2.0858 2.1025 H 0 0 0 0 0 0 -8.5339 -2.7187 1.3130 H 0 0 0 0 0 0 -6.9506 -2.9112 0.5611 H 0 0 0 0 0 0 -8.8128 0.9006 0.6501 H 0 0 0 0 0 0 -9.6604 -0.5026 1.2911 H 0 0 0 0 0 0 -8.3078 0.1650 2.1639 H 0 0 0 0 0 0 -8.4417 -0.2655 -1.5052 H 0 0 0 0 0 0 -7.6815 -1.8459 -1.5385 H 0 0 0 0 0 0 -9.7601 -2.8999 -0.5846 H 0 0 0 0 0 0 -10.8787 -0.2980 -1.7592 H 0 0 0 0 0 0 -11.7877 -1.8484 -1.3480 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 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 28 65 1 0 0 0 29 30 2 0 0 0 29 66 1 0 0 0 30 67 1 0 0 0 30 68 1 0 0 0 M CHG 2 2 1 25 1 M END > ZINC03814201 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 99.5925 > 6.98647e-05 > 1 $$$$ ZINC03814206 3D Structure written by MMmdl. 82 85 0 0 1 0 999 V2000 7.1018 -0.6419 -0.2057 C 0 0 0 0 0 0 5.8007 -0.4147 0.5982 C 0 0 0 0 0 0 4.6070 0.0795 -0.1726 N 0 3 0 0 0 0 4.8950 1.4501 -0.6859 C 0 0 0 0 0 0 4.2993 -0.8114 -1.3435 C 0 0 0 0 0 0 3.9309 -2.2707 -0.9956 C 0 0 0 0 0 0 3.4585 0.1496 0.7955 C 0 0 0 0 0 0 2.0810 0.5413 0.2119 C 0 0 0 0 0 0 0.9940 0.5513 1.3079 C 0 0 0 0 0 0 -0.3634 0.7644 0.7813 N 0 0 1 0 0 0 -0.5887 2.1222 0.2268 C 0 0 2 0 0 0 0.0778 3.2499 1.0692 C 0 0 0 0 0 0 -0.1876 4.6486 0.5035 C 0 0 0 0 0 0 -1.6872 4.9133 0.4156 C 0 0 0 0 0 0 -2.3716 3.8319 -0.4244 C 0 0 0 0 0 0 -2.1128 2.4002 0.1140 C 0 0 1 0 0 0 -2.8101 1.3254 -0.7495 C 0 0 2 0 0 0 -4.3428 1.5436 -0.8167 C 0 0 0 0 0 0 -5.0582 0.4845 -1.6580 C 0 0 0 0 0 0 -4.7391 -0.9262 -1.1675 C 0 0 1 0 0 0 -3.2275 -1.1596 -1.0302 C 0 0 0 0 0 0 -2.4761 -0.0852 -0.1980 C 0 0 1 0 0 0 -0.9222 -0.2945 -0.1113 C 0 0 2 0 0 0 -0.4595 -1.7550 0.2742 C 0 0 2 0 0 0 -0.4004 -2.7657 -0.9009 C 0 0 0 0 0 0 0.1861 -4.1171 -0.4549 C 0 0 0 0 0 0 -0.5776 -4.6843 0.7517 C 0 0 0 0 0 0 -0.5727 -3.6955 1.9280 C 0 0 0 0 0 0 -1.1660 -2.3366 1.5204 C 0 0 0 0 0 0 -5.4078 -1.1852 0.0945 N 0 0 0 0 0 0 7.0026 -1.4252 -0.9573 H 0 0 0 0 0 0 7.4665 0.2607 -0.6953 H 0 0 0 0 0 0 7.8979 -0.9671 0.4660 H 0 0 0 0 0 0 5.5546 -1.3498 1.1038 H 0 0 0 0 0 0 6.0198 0.2902 1.4029 H 0 0 0 0 0 0 5.7368 1.4593 -1.3779 H 0 0 0 0 0 0 4.0537 1.8671 -1.2391 H 0 0 0 0 0 0 5.1293 2.1418 0.1250 H 0 0 0 0 0 0 3.4899 -0.3812 -1.9342 H 0 0 0 0 0 0 5.1427 -0.8204 -2.0345 H 0 0 0 0 0 0 4.7375 -2.7963 -0.4843 H 0 0 0 0 0 0 3.0340 -2.3417 -0.3805 H 0 0 0 0 0 0 3.7240 -2.8320 -1.9080 H 0 0 0 0 0 0 3.3470 -0.8120 1.2992 H 0 0 0 0 0 0 3.7067 0.8560 1.5902 H 0 0 0 0 0 0 2.1207 1.5231 -0.2564 H 0 0 0 0 0 0 1.7871 -0.1556 -0.5701 H 0 0 0 0 0 0 1.0175 -0.3610 1.9018 H 0 0 0 0 0 0 1.2278 1.2940 2.0688 H 0 0 0 0 0 0 -0.1579 2.1583 -0.7750 H 0 0 0 0 0 0 -0.2817 3.2015 2.0986 H 0 0 0 0 0 0 1.1600 3.1485 1.1053 H 0 0 0 0 0 0 0.2627 4.7432 -0.4854 H 0 0 0 0 0 0 0.2834 5.4036 1.1343 H 0 0 0 0 0 0 -1.8709 5.8972 -0.0185 H 0 0 0 0 0 0 -2.1212 4.9321 1.4168 H 0 0 0 0 0 0 -2.0402 3.9043 -1.4610 H 0 0 0 0 0 0 -3.4343 4.0662 -0.4218 H 0 0 0 0 0 0 -2.5358 2.3460 1.1192 H 0 0 0 0 0 0 -2.4155 1.3953 -1.7639 H 0 0 0 0 0 0 -4.7578 1.5475 0.1924 H 0 0 0 0 0 0 -4.5894 2.5072 -1.2568 H 0 0 0 0 0 0 -4.7375 0.5818 -2.6962 H 0 0 0 0 0 0 -6.1343 0.6635 -1.6586 H 0 0 0 0 0 0 -5.1391 -1.6401 -1.8900 H 0 0 0 0 0 0 -2.7901 -1.2027 -2.0282 H 0 0 0 0 0 0 -3.1133 -2.1455 -0.5919 H 0 0 0 0 0 0 -2.8742 -0.1418 0.8168 H 0 0 0 0 0 0 -0.5152 -0.1058 -1.1056 H 0 0 0 0 0 0 0.5930 -1.7434 0.5254 H 0 0 0 0 0 0 -1.3688 -2.9629 -1.3466 H 0 0 0 0 0 0 0.2102 -2.3569 -1.7063 H 0 0 0 0 0 0 1.2389 -4.0039 -0.1971 H 0 0 0 0 0 0 0.1486 -4.8277 -1.2819 H 0 0 0 0 0 0 -0.1352 -5.6322 1.0615 H 0 0 0 0 0 0 -1.6067 -4.9068 0.4648 H 0 0 0 0 0 0 0.4468 -3.5597 2.2902 H 0 0 0 0 0 0 -1.1406 -4.1092 2.7626 H 0 0 0 0 0 0 -1.0797 -1.6361 2.3520 H 0 0 0 0 0 0 -2.2344 -2.4558 1.3520 H 0 0 0 0 0 0 -6.4004 -1.0125 0.0109 H 0 0 0 0 0 0 -5.3090 -2.1544 0.3620 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 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 53 1 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 15 57 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 59 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 60 1 0 0 0 18 19 1 0 0 0 18 61 1 0 0 0 18 62 1 0 0 0 19 20 1 0 0 0 19 63 1 0 0 0 19 64 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 65 1 0 0 0 21 22 1 0 0 0 21 66 1 0 0 0 21 67 1 0 0 0 22 23 1 0 0 0 22 68 1 0 0 0 23 24 1 0 0 0 23 69 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 70 1 0 0 0 25 26 1 0 0 0 25 71 1 0 0 0 25 72 1 0 0 0 26 27 1 0 0 0 26 73 1 0 0 0 26 74 1 0 0 0 27 28 1 0 0 0 27 75 1 0 0 0 27 76 1 0 0 0 28 29 1 0 0 0 28 77 1 0 0 0 28 78 1 0 0 0 29 79 1 0 0 0 29 80 1 0 0 0 30 81 1 0 0 0 30 82 1 0 0 0 M CHG 1 3 1 M END > ZINC03814206 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_23_11_9 > 11_R_10_16_12_50 > 16_S_11_17_15_59 > 17_S_22_16_18_60 > 20_S_30_21_19_65 > 22_R_23_17_21_68 > 23_S_10_22_24_69 > 24_ANS_23_25_29_70 > 84.3429 > 9.31932e-05 > 1 $$$$ ZINC03814253 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -7.7700 -0.6391 1.4129 C 0 0 0 0 0 0 -7.3165 0.6859 1.5541 C 0 0 0 0 0 0 -6.3543 1.2007 0.6644 C 0 0 0 0 0 0 -5.8387 0.3876 -0.3689 C 0 0 0 0 0 0 -6.3032 -0.9385 -0.5130 C 0 0 0 0 0 0 -7.2659 -1.4496 0.3784 C 0 0 0 0 0 0 -4.7869 0.9296 -1.3175 C 0 0 0 0 0 0 -2.4635 0.5852 -2.0771 C 0 0 0 0 0 0 -1.1170 -0.0789 -1.7421 C 0 0 0 0 0 0 -0.5243 0.4648 -0.4298 C 0 0 0 0 0 0 -1.5678 0.3122 0.6934 C 0 0 0 0 0 0 -2.9112 0.9630 0.3170 C 0 0 0 0 0 0 0.8082 -0.2354 -0.1011 C 0 0 0 0 0 0 1.5724 0.3896 1.0855 C 0 0 0 0 0 0 2.9533 -0.1191 1.1948 N 0 0 0 0 0 0 3.0652 -1.4889 1.7288 C 0 0 0 0 0 0 3.0241 -2.5793 0.6631 C 0 0 0 0 0 0 2.1406 -3.6702 0.8164 C 0 0 0 0 0 0 2.0813 -4.6821 -0.1614 C 0 0 0 0 0 0 2.9093 -4.6133 -1.2977 C 0 0 0 0 0 0 3.8011 -3.5353 -1.4515 C 0 0 0 0 0 0 3.8610 -2.5236 -0.4739 C 0 0 0 0 0 0 4.0661 0.6071 0.9049 C 0 0 0 0 0 0 5.2029 0.2275 1.1771 O 0 0 0 0 0 0 3.8989 1.9344 0.2201 C 0 0 0 0 0 0 3.3828 2.0130 -1.0932 C 0 0 0 0 0 0 3.2433 3.2629 -1.7285 C 0 0 0 0 0 0 3.6298 4.4396 -1.0585 C 0 0 0 0 0 0 4.1678 4.3655 0.2407 C 0 0 0 0 0 0 4.3096 3.1154 0.8746 C 0 0 0 0 0 0 -3.4373 0.4196 -0.9660 N 0 3 0 0 0 0 -8.5139 -1.0311 2.0933 H 0 0 0 0 0 0 -7.7161 1.3075 2.3441 H 0 0 0 0 0 0 -6.0266 2.2239 0.7863 H 0 0 0 0 0 0 -5.9412 -1.5760 -1.3076 H 0 0 0 0 0 0 -7.6284 -2.4628 0.2680 H 0 0 0 0 0 0 -4.7974 2.0214 -1.3197 H 0 0 0 0 0 0 -5.0597 0.6168 -2.3273 H 0 0 0 0 0 0 -2.3146 1.6473 -2.2825 H 0 0 0 0 0 0 -2.8608 0.1420 -2.9921 H 0 0 0 0 0 0 -0.4162 0.0907 -2.5622 H 0 0 0 0 0 0 -1.2409 -1.1616 -1.6751 H 0 0 0 0 0 0 -0.3156 1.5279 -0.5700 H 0 0 0 0 0 0 -1.7177 -0.7447 0.9224 H 0 0 0 0 0 0 -1.2001 0.7689 1.6137 H 0 0 0 0 0 0 -2.7917 2.0454 0.2383 H 0 0 0 0 0 0 -3.6201 0.7858 1.1270 H 0 0 0 0 0 0 0.6273 -1.2930 0.0939 H 0 0 0 0 0 0 1.4460 -0.2123 -0.9846 H 0 0 0 0 0 0 1.5496 1.4773 1.0136 H 0 0 0 0 0 0 1.0498 0.1729 2.0174 H 0 0 0 0 0 0 3.9893 -1.6153 2.2967 H 0 0 0 0 0 0 2.2742 -1.6644 2.4581 H 0 0 0 0 0 0 1.5074 -3.7427 1.6887 H 0 0 0 0 0 0 1.4104 -5.5196 -0.0346 H 0 0 0 0 0 0 2.8739 -5.3954 -2.0427 H 0 0 0 0 0 0 4.4519 -3.4913 -2.3133 H 0 0 0 0 0 0 4.5694 -1.7177 -0.6002 H 0 0 0 0 0 0 3.1192 1.1122 -1.6266 H 0 0 0 0 0 0 2.8605 3.3198 -2.7373 H 0 0 0 0 0 0 3.5362 5.3985 -1.5484 H 0 0 0 0 0 0 4.4859 5.2663 0.7466 H 0 0 0 0 0 0 4.7402 3.0611 1.8652 H 0 0 0 0 0 0 -3.5570 -0.5742 -0.8259 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 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 22 58 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 29 62 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 M CHG 1 31 1 M END > ZINC03814253 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > 68.5138 > 4.98746e-05 > 1 $$$$