70437171 -OEChem-03292401453D 63 65 0 0 0 0 0 0 0999 V2000 -8.2298 -0.2359 1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1080 0.4839 -0.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -0.4302 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -0.1985 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -1.4175 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 0.8974 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -0.2994 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 0.8216 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -1.5216 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -1.6272 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 0.6875 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -0.2889 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 1.0377 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -1.3111 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 -0.5302 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -0.0826 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0264 0.6280 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4878 0.3782 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 0.4333 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -0.4094 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7798 0.6221 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 -0.2207 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3845 1.5113 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 0.2951 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2236 0.2165 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5138 0.5607 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -0.8678 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 0.2131 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -2.4030 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -1.0579 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 1.4139 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 1.5683 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 0.1271 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 1.8027 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 0.4913 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -2.0088 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -2.2195 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 -2.1328 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -2.2966 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 1.6590 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 0.3178 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -0.7005 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 1.7321 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 1.5274 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -0.9821 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -2.2714 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -1.4472 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 -0.6831 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6972 1.5650 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9448 0.7574 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5829 0.2729 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8321 -0.5610 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 0.6948 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -0.8122 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 1.0248 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 -0.4969 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3378 1.6206 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4245 1.3124 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0878 2.4620 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2938 0.8635 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5946 -0.0092 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5385 1.6309 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3629 0.3116 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 2 60 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 26 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 M END > 70437171 > 1 > 1 28 43 40 8 33 9 13 7 35 11 41 16 37 38 26 30 42 20 36 5 14 31 17 34 6 12 10 27 19 2 22 25 24 39 3 21 18 15 29 32 4 23 > 16 1 -0.57 12 0.14 16 -0.14 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.15 24 0.12 25 0.57 26 0.06 53 0.15 54 0.15 55 0.15 56 0.15 60 0.37 > 9.4 > 6 1 1 acceptor 1 2 donor 1 23 hydrophobe 6 16 19 20 21 22 24 rings 6 3 5 6 7 10 11 rings 6 4 8 9 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0432C93300000001 > 55.058 > 30.447 > 10 15 18040433300340782498 10299344 5 16702301243477404695 106641 1 16877943849648641862 10883706 142 16443062803471051802 11211813 74 18059009606108490768 11315181 36 18411140234278105121 12089408 11 16774080648109650859 12236239 1 17060617794562851563 12498461 61 9223219755618949277 12522641 33 16845858983732703030 12664476 115 18113894970295266804 12838862 33 18271793632848770072 13533116 47 17846215502350358958 14123256 10 18131632279453240444 14251764 18 17275105011817642915 14251764 46 18410573985167288408 14344974 52 18040434438607193301 14428016 248 18131637789727885784 15183329 4 17489586757679731350 15247644 1 12247682677877952428 15419008 47 18113894953379434221 15510794 2 17967818236775520394 155225 1 18408040710403630212 15840311 113 15357704102748832206 15849732 13 18187365432511106950 18335252 98 18040156201624588154 21150785 3 18411980256328688230 21360443 120 17060340708067279198 21362267 2 18262506109474778668 21362267 313 17096355160459833248 22224240 67 13912324585672712984 232437 2 11167940268672796733 23559900 14 18131062788633866968 246663 6 10807937072569393590 249057 3 18410856589709835412 335352 9 18060135457324475108 33684 2 18410854356326841482 34797466 226 17676213454710348823 4325135 7 17060338517623056820 57828716 8 12324246092468298641 59521099 67 12823289127343369770 59521270 166 14836411307128989169 59682541 35 17894916247349537081 636775 8 16343695582962591631 67123 10 18261110781134459654 8209 1 18410855455833194506 > 524.22 32.03 1.27 1 12.83 0.25 0.02 -10.02 3.54 1.8 0.11 -1.22 -0.07 0.57 > 1074.321 > 299.7 > 2 5 10 $$$$