9821465 -OEChem-04192407393D 72 74 0 1 0 0 0 0 0999 V2000 8.1913 0.0258 0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 -1.1843 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5625 -0.7418 -0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2352 -0.4424 -0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4113 -0.7877 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -0.5773 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -2.7204 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -1.5401 0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1880 -0.9479 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -0.6895 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -3.1274 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 -2.4428 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -1.0129 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 -1.5211 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -0.1115 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 0.4201 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8477 0.8584 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -0.5621 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 2.3210 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 0.2742 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 -0.2316 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 3.3099 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3376 2.4814 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 1.7273 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 0.4320 0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2903 2.4280 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 1.9569 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 2.4058 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 0.3144 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 0.6271 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -1.7527 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -0.0126 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -1.4195 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 0.3250 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -3.1179 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -3.2315 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -2.5856 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0961 -0.5801 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 0.2988 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 -1.3751 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 -4.2151 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -2.8847 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -2.8103 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 -2.8073 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 -1.6855 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 -1.0884 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 -1.8185 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 -2.2614 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 -0.5317 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 0.9398 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 1.0964 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 0.5025 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6243 0.1933 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8632 0.7381 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -1.6161 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1625 2.5516 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -0.0416 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 -1.3209 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 3.2417 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5178 4.3371 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9633 3.1451 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3810 2.3835 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7348 3.4748 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0333 1.7425 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 0.1019 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 3.5158 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.2290 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 2.3034 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 2.4106 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 3.4879 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 1.9285 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2126 -0.9434 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 2 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 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 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 M END > 9821465 > 1 > 8 92 36 74 72 35 11 53 2 90 93 88 54 17 10 79 84 65 77 42 71 63 14 56 50 33 12 13 76 29 23 86 46 69 26 70 44 41 60 49 91 28 83 82 94 32 31 85 43 61 40 20 81 15 62 39 55 80 45 47 48 25 24 89 21 38 68 75 57 87 3 7 4 22 37 95 96 64 67 30 6 27 9 52 19 16 98 18 34 97 78 99 5 59 51 1 73 66 58 > 17 1 -0.68 12 0.14 15 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.14 25 0.28 26 0.14 28 -0.3 4 0.14 50 0.15 55 0.15 70 0.15 71 0.15 72 0.4 9 -0.28 > 8 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 13 16 17 19 hydrophobe 6 2 4 7 9 11 12 rings 6 20 21 24 25 26 27 rings > 28 > 1 > 4 > 2 > 0 > 0 > 1 > 1 > 0095DD1900000008 > 78.1707 > 40.767 > 10076449 9 10231751214793919374 10554248 39 16558199197927622108 10906281 52 17459209463423390135 11456790 92 18409162217149623968 117089 54 10302651019595692605 12236239 1 17775568671481848686 12422481 6 17094963247421291463 125118 31 18411138065346474688 13167372 99 18409729577718089436 13540713 4 15938359353977908215 13540713 5 14906518281761534375 1361 4 9222964663824354348 13685833 64 7997973474708835222 13690498 29 17202469174197262063 13911987 19 16845573094130686239 13914758 101 18411418410445606194 14251764 30 9223237338391171105 14556957 393 16056891234241943457 15352257 5 8286201656290916889 15840311 113 18339649919758074805 16994733 274 18202274814494378499 18335252 98 8574709109725801292 19302320 297 18187373133604499805 19438510 23 18261115137022465891 20105231 36 13912323461293355536 20511986 3 17560792286673470094 20554085 129 17917698107446408658 20715895 44 18411984676198338272 21033648 29 18339629144880223792 21130935 74 18260827142164898922 21150785 3 12247679387578626328 21267235 1 9511455637517028135 21298829 104 18412263947577602036 21403212 168 18412258429288353858 21424621 283 18408886222413830899 21774942 28 17917435267768247096 21781055 127 17968674709368096334 21859007 373 18335417942083335220 22122407 14 18339932605356854801 23522609 53 16878812476698421316 255183 451 10015568507501559291 2748736 6 18411416228671220133 2838139 119 18343579664193872901 312425 54 17603865624073157370 3633792 109 18059580148856799790 4093350 32 18339923714917275546 465052 167 11674873394999275370 474113 269 12469217834757245473 5104073 3 17967254187452928835 5385378 56 18114177489344662642 563151 248 15140688003136617977 57724786 102 17968940941432416860 636775 72 18411979191356971985 9896288 288 13479675509777073351 999808 66 7925911487367931881 > 570.36 21.32 3.35 1.43 2.7 1.01 0.08 20.83 5.45 -2.8 0.32 -0.68 -0.05 0.36 > 1167.247 > 331 > 2 5 10 $$$$