25201885 -OEChem-03232317483D 78 81 0 1 0 0 0 0 0999 V2000 -7.0371 -1.9101 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 1.5195 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 0.6047 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0972 1.5547 -0.5963 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3833 1.6173 0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9334 -0.9448 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2815 0.9237 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -0.2869 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0344 0.1592 -0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8614 -0.3115 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 2.7057 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 2.7046 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -1.0840 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 1.7513 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 1.0604 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -0.4224 -0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5892 1.0491 0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3052 -1.7396 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -0.2392 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 -1.2590 0.8400 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7158 -2.3194 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 -1.9268 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 -0.0440 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5434 0.6717 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 2.1777 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7818 -0.2359 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 -1.2753 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 -1.5664 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 -0.2802 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6353 -2.6542 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 1.9686 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 2.0939 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0043 0.7991 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2776 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -1.0316 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 2.5790 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 3.6625 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 3.6893 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 2.4953 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.4640 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -1.9568 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 2.6540 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 2.0891 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 1.8486 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 0.4825 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 -1.0629 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 0.6115 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -1.0879 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 -2.5773 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 0.3544 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -0.6336 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -1.1133 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 -0.6085 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -3.1169 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -2.8133 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 -2.3638 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -2.7627 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -1.4422 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -1.0027 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.2116 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5466 0.2340 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 1.2584 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 2.6053 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 2.9963 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 1.8449 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -0.5245 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 0.7027 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2114 -2.4089 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -0.9569 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -2.2179 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 2.2010 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9883 -1.9108 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7489 0.1750 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8704 -0.4877 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 0.4567 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -2.3562 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6559 -2.8619 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 -3.5866 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 68 1 0 0 0 0 2 24 1 0 0 0 0 2 71 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 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 24 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 25201885 > 1 > 1 60 101 76 85 37 45 35 50 78 87 94 55 34 19 91 47 59 79 54 14 84 99 23 49 57 28 61 15 33 38 74 100 43 20 75 86 56 92 27 72 7 10 98 53 70 81 90 30 32 24 12 42 82 80 4 46 64 3 41 52 13 22 58 93 88 36 26 40 6 16 68 8 96 65 95 44 31 63 66 62 69 51 97 89 71 67 25 17 9 77 83 2 29 5 18 48 73 11 21 39 > 12 1 -0.68 13 0.14 14 0.14 2 -0.68 20 0.28 24 0.28 4 0.14 6 0.14 68 0.4 7 -0.28 71 0.4 8 -0.28 > 8.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 3 28 29 30 hydrophobe 5 17 23 26 27 28 hydrophobe 5 3 4 5 11 12 rings 6 3 4 7 8 10 13 rings 6 6 7 8 9 14 15 rings 6 6 9 16 18 20 21 rings > 30 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 01808CDD00000001 > 85.7559 > 55.996 > 10076449 9 18410580591744861504 10674148 151 18259982656777826472 11273773 46 18337671906644991750 11456790 92 17489319615810878219 11524674 6 17703789236373881743 12166972 35 17822295695517521828 12236239 1 15936397970935419301 12645989 146 18342171228442659855 12760667 363 18272649030935234852 13673619 4 18333731334127498988 13685833 64 18413388735847024602 13690498 29 18187640293691784508 13782708 43 18267589194341308803 13811026 1 18409725192661656842 14202776 33 15574985109739189854 14294032 229 17096920270666209013 14341114 176 18339921622935490225 14420673 8 18407761452052004971 14856354 85 16877946061937003867 15064986 266 18200318715628590968 15131766 46 16054031512146840640 15183329 4 16515686624733756382 15361156 5 18334577992160712668 15510800 12 18129671794940794846 16090146 7 17023201387883546824 18335252 98 18411138048846554858 18603816 31 17274808182122275703 18608769 82 18260829311028099634 18643901 69 18113903732270662958 20105231 36 17894918416408684195 20501277 279 17845926430351618440 21033648 29 18059004099511452865 21033650 10 17095521734440052644 21130935 74 18129939117002992154 21150785 3 15936411135331648974 21267235 1 18333733528422893817 21279426 13 18334566949641863456 21682296 61 18413390946958830834 21792961 116 18336821988541014894 23522609 53 18043559207293229957 23559900 14 18187926252213840996 23569917 315 18338237180646069695 23569943 247 18130782318063240926 3004659 81 18040432201224702560 3178227 256 18059856165161900174 335352 9 18259697892293549045 3383291 50 18411415112238602234 3633792 109 15841278030690443501 4098825 35 17967254213254056028 4107672 100 17530960229113181333 437815 12 18413108368486677384 439807 62 18261673680524511914 444769 64 18273492373222658063 465052 167 18272371988696953372 5104073 3 17488179498770994195 5265222 85 17894919572303258934 54039377 194 18408890629261513678 5470011 282 18040722459805439398 59755656 215 18187079542250318226 999808 66 18408045112861101098 > 605.65 21.63 2.75 1.24 31.2 0.35 -0.14 -14.34 -0.04 0.9 0.41 -0.63 -0.02 2.58 > 1254.467 > 344.9 > 2 5 10 $$$$