6712096 -OEChem-04262412213D 75 79 0 1 0 0 0 0 0999 V2000 -2.7206 -3.4265 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -1.1059 1.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -1.0326 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 0.7432 2.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 0.5355 -2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 0.9229 -3.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 3.3747 -2.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 2.0481 2.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -2.9639 1.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 -1.2157 2.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -0.3819 -0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9411 -1.5537 0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6148 -0.3327 -1.7843 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9430 -2.0446 -0.9585 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1253 -0.3328 0.8624 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5316 1.0616 1.4866 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9168 -0.4987 -2.6459 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6125 -1.8455 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 2.1693 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -3.0399 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 0.9856 -2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 1.6001 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 2.5341 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -1.4689 -2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 2.3838 -1.8178 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5974 2.5760 1.8330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4561 2.8597 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 3.4771 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 1.7418 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 3.4429 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -1.7654 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -1.1547 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 -0.7776 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -1.2055 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 -0.7127 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -1.7444 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9553 -0.7604 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 -1.7922 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -1.3002 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 0.4778 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 -1.7569 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 -0.9304 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -0.3896 -3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -2.6549 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -1.8930 -3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 -3.4631 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -3.3834 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 2.1336 3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 0.7624 2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -1.1702 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 -2.4151 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -1.6684 -3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 2.5522 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 3.5300 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 3.9409 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 3.2814 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 4.2346 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.5090 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 1.6187 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 0.8144 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 0.3569 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 0.4224 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 4.1796 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 2.6595 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 3.9816 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 3.3476 -3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 1.1955 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 -1.3138 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -0.2238 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 -0.0883 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -0.2866 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -2.2145 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 -0.3774 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 -2.2314 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 -1.3417 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 61 1 0 0 0 0 5 17 1 0 0 0 0 5 62 1 0 0 0 0 6 21 2 0 0 0 0 7 25 1 0 0 0 0 7 66 1 0 0 0 0 8 26 1 0 0 0 0 8 67 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 6712096 > 1 > 2 5 3 4 1 > 42 1 -0.52 10 -0.57 12 0.26 13 0.06 14 0.26 15 0.28 16 0.28 17 0.28 19 0.14 2 -0.41 20 0.26 21 0.45 23 -0.28 25 0.48 26 0.42 27 -0.28 3 -0.43 30 0.14 31 0.66 32 0.63 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.68 6 -0.57 61 0.4 62 0.4 66 0.4 67 0.4 7 -0.68 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.57 > 6.8 > 17 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 19 28 29 hydrophobe 4 1 12 14 20 rings 6 11 12 13 14 17 18 rings 6 16 19 22 23 26 27 rings 6 34 35 36 37 38 39 rings > 39 > 5 > 4 > 0 > 0 > 0 > 1 > 9 > 00666B2000000002 > 207.5717 > 86.851 > 10764073 3 15409517401947527878 11421498 54 17905904921287453977 11578080 2 17968089871760525381 12156800 1 17841471126011680518 12160290 23 18049980234844313944 12422481 6 17489322870562410418 12633257 1 15267346223523418306 12788726 201 18048571773460791052 13135754 10 18202003205178911410 13911987 19 16154298077627723690 14932701 244 18260264170931130880 15815584 197 17318975675905210128 16114785 44 18058715914988619435 1813 80 18336833077846366890 19319366 153 14419793071209557101 20600515 1 18266763332021868911 22121540 332 15837656204437870225 23419403 2 18189606301722681212 35225 105 18051683348370218823 469060 322 17458918054482469178 484985 159 17968937479108514106 5080951 261 18194946471486801562 5081480 168 18041551555079114367 513202 73 17987244339516929254 6823239 73 17241592000208198719 > 743.91 8.27 4.21 2.99 10.85 1.96 -1.17 -6.5 2.58 -3.04 0.04 -1.29 0.32 0.35 > 1624.694 > 396.6 > 2 5 10 $$$$