15560457 -OEChem-12061804023D 83 87 0 1 0 0 0 0 0999 V2000 4.4761 1.9196 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 2.3902 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5316 1.7418 -1.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 1.9528 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 -1.6758 0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.1182 -0.0478 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4721 -1.3440 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8267 -0.6545 0.2087 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4399 0.3512 0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9738 0.4152 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9413 -1.0927 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 1.1245 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -2.4950 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -2.1248 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 1.2499 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -0.4360 -0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9748 0.1133 -0.4232 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2597 0.2312 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -1.6815 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 -1.9084 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 1.8812 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 -0.2704 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 -2.0855 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 -0.1065 2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -0.4396 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 1.5504 0.0734 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9782 2.0186 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 1.2185 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 0.7454 -0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7783 -0.7741 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 -1.0322 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 0.7460 0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4736 -0.4615 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8286 -0.5208 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7614 -0.4284 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -0.6652 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.7832 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 2.0491 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 1.1413 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -2.5641 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -3.4770 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -2.7769 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -2.2694 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 1.0495 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 2.3021 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -0.0300 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 0.1153 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -0.5099 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 0.2585 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 1.2014 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 -2.5443 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 -1.9557 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -0.8634 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 -2.3905 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 -2.4674 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1451 2.3224 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 2.4842 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -3.1070 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -1.1359 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 0.5090 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -0.0735 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.6835 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 -1.3332 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 1.6395 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 3.0728 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3599 1.6996 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 0.8131 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5984 -1.8460 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8552 -0.6136 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2730 -0.2425 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9439 -2.1124 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9058 -0.7035 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1848 -0.8686 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 0.7854 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 3.2193 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 2.6975 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -0.6970 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4983 -1.3660 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3249 0.3922 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 -0.4049 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3581 -1.3324 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 0.4424 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6102 -1.6649 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 2 75 1 0 0 0 0 3 28 2 0 0 0 0 4 32 1 0 0 0 0 4 76 1 0 0 0 0 5 33 1 0 0 0 0 5 83 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 23 2 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 27 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 M END > 15560457 > 0.8 > 1 6 3 5 2 4 > 21 1 -0.56 11 -0.28 2 -0.68 20 0.14 22 0.06 23 -0.29 26 0.56 27 0.06 28 0.45 29 0.28 3 -0.57 32 0.28 33 0.28 4 -0.68 5 -0.68 58 0.15 7 0.14 75 0.4 76 0.4 83 0.4 9 0.14 > 5.8 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 22 30 31 hydrophobe 3 33 34 35 hydrophobe 5 1 17 25 26 29 rings 5 6 7 8 13 14 rings 6 10 16 21 22 27 28 rings 6 6 7 9 11 12 15 rings 6 9 10 11 16 20 23 rings > 35 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 00ED6F0900000001 > 147.5907 > 76.256 > 10076449 9 15626219144012583511 10670039 82 18412258424734910761 10674148 151 18113896079488202712 11135926 11 18412540999165246615 11181472 205 16733259033177562228 11315181 36 17275386508522235449 11578080 2 17460578248421038109 11719270 70 17917993863373747918 12236239 1 18410855468718122387 12788726 201 17417535705768357617 12838862 33 18340192034598464936 13150687 139 18272654528029605487 13690498 29 17702090569267983487 13782708 43 14692302706900002085 13811026 1 18411699893658784356 13914758 101 18411982455668409346 14068700 675 18202001031710104496 14117953 113 18408324367281977460 14251764 18 18335138687541360590 14394314 77 18272095942259186457 15131766 46 16591138582954824460 15183329 4 18413112753927841590 15289351 153 18341326696238305768 15301273 46 17022903445738562958 15461852 350 17489305312783480036 1577012 14 18409727322991881083 15849732 13 17676489466652130654 18681886 176 18201993348075960483 19611394 137 17970361506271007315 20105231 36 11169914957587350400 20511986 3 18338503193327947087 21150785 3 15697996336082479652 21298829 104 18341055125261656753 21403212 168 18334290947175999194 23559900 14 18270958084645920080 23569917 315 18411990186204581646 23576562 1 18117006683133758868 249057 3 18413671326660631582 2838139 119 18341894112688981589 3044373 193 15913037760425121122 3103668 31 18042118761731249084 335352 9 18410014351730427772 350125 39 18410573968630984432 3633792 109 18272091556896369386 4017518 198 17703800224066173022 404807 14 17051358592202872286 4073 2 18114467872347133586 4144715 1 17533511281200229704 4325135 7 18272369767724107581 4339292 15 16199572702637193111 44802255 64 17095508605727575759 5969126 39 13758080670902190771 59755656 215 18341336609033569246 59755656 520 17822289114942257115 6009941 240 17168148944177817537 6086070 43 17846773035679497050 6138700 20 18411702084340252672 6371380 46 18187085083448583714 6394761 36 17894912919382748812 99344 41 18342455924724268718 > 690.94 23.44 2.31 1.3 23.15 0.02 0.08 3.93 -3.81 -0.76 0.01 -1.07 -0.15 -0.42 > 1472.273 > 384.1 > 2 5 10 $$$$