60189953 -OEChem-05132414033D 63 67 0 1 0 0 0 0 0999 V2000 7.6353 -0.1754 0.6928 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -0.1909 2.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -4.2293 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 5.6662 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -1.2797 -0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -1.9984 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 1.7225 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -1.1439 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -1.2377 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -1.6782 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 0.2815 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -2.1031 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 0.3997 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -0.6893 0.3314 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4914 1.5661 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -2.1430 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 2.4567 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2443 -0.5663 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2309 -3.1326 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 2.0942 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 2.2818 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -1.6174 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 3.8356 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 -2.9730 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 3.4716 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 4.3279 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -0.7701 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -1.9775 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -4.2721 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -0.2830 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 -1.4906 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4341 -0.6433 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 6.4911 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.3909 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -2.1506 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -2.7579 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -1.1710 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 -3.1329 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -1.8480 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 -0.6379 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 -2.2496 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -3.1618 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -1.5091 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 0.2085 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 1.4561 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 3.1056 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 1.5280 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 2.6383 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 4.4598 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 -2.6778 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -2.2030 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 3.8687 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 -0.1137 3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -0.4799 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -2.6365 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 -5.0784 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 -4.1579 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -4.5884 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 0.3773 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 -1.7705 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 7.5216 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 6.4676 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 6.2455 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 19 2 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 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 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60189953 > 1 > 1 25 13 23 15 20 17 12 22 3 24 14 16 5 6 21 10 19 2 4 18 9 11 7 8 > 39 1 -0.19 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.68 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 33 0.28 4 -0.36 45 0.15 49 0.15 5 -0.69 52 0.15 53 0.4 54 0.15 55 0.15 59 0.15 6 -0.66 60 0.15 7 0.05 8 0.16 9 0.21 > 7.2 > 12 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 7 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 22 27 28 30 31 32 rings 6 6 8 11 12 13 14 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966D0100000001 > 102.3704 > 61.08 > 10290309 65 18052263890684115118 10411042 1 18338514260826159871 10670039 82 18191609471150307382 10675989 125 16607159089731230156 10937287 8 17545319679468928260 11059845 2 17687157822677893730 11488393 25 17689159332576649691 12788726 201 18189071827850656426 13009979 54 17916034636584754899 13140716 1 18190195515802440777 13540713 5 17841730796442314419 13757389 114 18268995297750784861 13782708 43 17631745889729113310 138480 1 15310690762596200740 13911987 19 18046328748793235077 14068700 675 18059005228719157767 14394314 77 18410012126785121707 14508225 48 18339630261350246311 14790565 3 17762343513299631377 14844126 61 18263083227674723000 15183329 4 10807939254587386122 15439362 3 17760923340082702223 15684970 41 17977700745959909778 15876981 60 18334577953701439454 15961568 22 18267301122690184408 16087824 20 18338795599666722573 16992727 255 18116133499440086839 17627616 140 17331115508299838350 17686467 74 18127685144764342338 20511986 3 17531802421034598704 21033650 10 18046091301800490734 2132832 1 18057609956942356443 21344244 246 17835513100382546687 21716022 299 16335497782151094372 21796203 349 17830215520294466491 21927370 108 18338245962994061259 23559900 14 18049152569009180067 24771293 8 18200039422194892001 255183 313 18127424362749666219 3178227 256 18263944167877896745 3380486 145 18338530655095818683 376196 1 17108471580760429341 4280585 95 18339915017360288975 469060 322 18341901809165283954 550186 72 18409729591051702652 6036956 94 18188221926943874124 6700243 42 17986421986433827070 9981440 41 17688588264886443729 > 639.3 12.05 7.37 1.32 22.99 11.89 0.37 -11.16 0.57 -8.37 -3.04 -0.71 -0.92 -1.52 > 1395.413 > 352.7 > 2 5 10 $$$$