71438979 -OEChem-09042103093D 58 61 0 1 0 0 0 0 0999 V2000 -4.2346 1.4462 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3517 1.0361 -1.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.2917 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -2.6460 -0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -2.6977 -0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 0.9335 2.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 3.7270 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1822 0.3593 0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5206 0.7765 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 -0.9028 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1788 -0.5412 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 0.8125 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0193 2.0711 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5640 -0.3322 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 -1.3273 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 -0.7137 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 1.4384 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 0.6554 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -1.4978 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -0.7649 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 0.5534 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -1.5882 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 1.3793 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 -2.3695 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 1.5380 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3169 2.0094 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -3.7033 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 2.3270 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 2.7986 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 2.9573 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -4.5964 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -4.4294 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2794 0.1922 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 -1.0486 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8288 -1.7980 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 1.9638 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 2.9086 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9908 2.3643 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 -0.6078 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2927 -1.2298 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5344 -0.0116 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 2.5002 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2164 1.2891 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -2.1906 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -0.9442 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -3.0756 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -1.7753 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 1.8961 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 2.4518 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 3.2870 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -4.1607 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -5.4964 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 -4.9141 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -4.9935 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 -3.7355 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -5.1254 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 1.1574 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 3.7259 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 43 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 46 1 0 0 0 0 5 19 2 0 0 0 0 6 25 1 0 0 0 0 6 57 1 0 0 0 0 7 30 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 71438979 > 0.8 > 1 18 21 53 35 46 59 27 54 28 56 47 31 26 52 57 48 45 36 58 43 7 24 39 55 49 41 13 30 34 20 11 25 38 42 12 17 37 15 19 29 16 23 33 10 32 51 40 2 22 9 5 50 6 44 8 4 14 3 > 39 1 -0.36 10 0.14 11 -0.14 12 0.08 15 0.08 16 0.09 17 -0.15 18 0.08 19 0.47 2 -0.68 20 -0.12 21 0.05 22 0.28 23 0.03 24 -0.29 25 0.08 26 -0.15 27 -0.28 28 -0.15 29 -0.15 3 -0.16 30 0.08 31 0.14 32 0.14 4 -0.53 42 0.15 43 0.4 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 57 0.45 58 0.45 6 -0.53 7 -0.53 8 0.28 9 0.28 > 4.6 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 27 31 32 hydrophobe 3 9 13 14 hydrophobe 5 1 8 10 11 12 rings 6 11 12 15 16 17 18 rings 6 23 25 26 28 29 30 rings 6 3 16 18 19 20 21 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 72 > 0442128300000001 > 96.6062 > 71.182 > 10 15 18188212108784953561 10006869 2 18202282459790002733 10050765 1 18411420635450487015 10411042 1 17978514127172297142 10554248 39 18337940204899285829 10721379 63 18340499867910732126 10906281 52 18041570263767147820 11135926 11 18337944683864347148 11297750 10 17752196194112260638 11963148 33 18193835062694925755 12107183 9 17908149776424001801 12166972 35 18056760927316679427 12236239 1 18042117820679210016 12403260 363 18197779908366137457 12788726 201 17346330271221850881 13073987 5 18411707574120820857 13140716 1 18412825767891450835 13383668 362 18341037584583890330 13533116 47 18341332202069978435 13540713 4 18268453362845983359 13540713 5 18271792553958320351 13782708 43 17895199853653958627 13878862 14 18265597832675040429 14118638 360 18342454898590965207 14739800 52 17917702517992329688 14790565 3 18050010196663407780 15347591 1 18410295775462975137 15439362 3 18338241587445039012 15927050 60 18340488992711452782 18608769 82 18198067091766107563 20554085 129 17846210116534957048 20600515 1 17479738213698319276 21033648 29 17603581890771720101 21049683 271 18189906327607558190 21130935 74 18336554842066243163 21421861 104 18260818285825698834 21781055 127 16557924311942894235 21792934 111 18269267964482898697 21796203 349 17761814730502017138 21859007 373 17533199891855748813 22149856 69 18267044842344878849 23081809 10 17988641866562140193 23366157 5 18333733494775636798 23559900 14 18338238167438176783 244849 19 17459730550225011143 249057 25 17774441556605280393 249999 5 18410012126689695202 25147074 1 18201144529336704279 3004659 81 18200318718994948583 32027 91 18115865192543675563 3411729 13 18411136948464703506 34797466 226 15482669122056642857 34934 24 18342457092633106701 350125 39 18411984620332076084 4073 2 18262806275905554643 5104073 3 18341342102560485467 513532 50 16774076280713453816 5265222 85 17979361085911418656 5385378 56 18410013243212380448 563151 97 18194957663359185230 59755656 215 18410859850080974660 6086070 43 17274541048093600050 6697151 62 17829864582585538255 67856867 119 18340768148463195975 86090 222 14852152980628505288 9896288 288 18049446147552104914 9962374 69 18341324496931148927 9981440 41 18191590967835447658 > 617.46 16.35 4.99 1.18 26.81 4.29 0.22 -9.41 1.88 -12.03 0.22 -1.12 0.01 -1.26 > 1358.308 > 334.3 > 2 5 10 $$$$