129728407 -OEChem-03242320373D 78 81 0 1 0 0 0 0 0999 V2000 7.6146 -0.3450 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -0.4807 -0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1674 0.5170 -1.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4053 -0.3693 -1.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2301 0.6470 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -0.3658 0.5153 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1096 1.7381 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 -0.4423 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -1.8577 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 1.1418 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 0.8011 -0.1972 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1126 -1.7909 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 1.9996 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -0.9125 -0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2707 2.1182 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 -0.0683 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 0.0912 -2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 0.9351 0.1253 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0784 -1.6711 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 -0.1657 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -0.4189 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5591 -1.5671 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8979 -0.6834 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -2.3928 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 1.5746 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1955 -1.1368 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4077 -0.4810 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9656 0.7156 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5033 1.6753 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 1.1947 2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.9075 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 2.4270 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 2.3220 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -2.2584 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -2.6101 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 1.6645 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 1.2900 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 0.5534 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 -2.5542 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -2.0958 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 2.2296 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 2.7779 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 -0.3702 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 2.9326 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 2.4119 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -0.8515 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 0.8413 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.1258 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -0.0812 -3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.8179 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 0.8774 -3.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 1.6271 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -1.9442 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -2.5072 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.1142 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -1.0024 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 0.7412 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -0.6345 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 -1.4619 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 -2.5100 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 -1.2108 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 0.3790 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -2.9518 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -2.5282 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -2.8807 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9539 1.9075 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 2.4602 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 0.8826 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2234 -2.2244 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0398 -0.9104 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0218 -1.2091 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 -1.0726 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5732 1.8416 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 2.6378 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3762 1.3190 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5463 2.1335 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1460 1.3667 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 0.4734 3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 71 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 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 15 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 24 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 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 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 23 26 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 2 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 28 30 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 > 129728407 > 0.8 > 4 17 8 10 11 16 9 12 2 5 13 3 6 15 1 14 7 > 15 1 -0.68 12 0.14 13 0.14 21 0.28 26 0.14 27 -0.29 28 -0.28 29 0.14 3 0.14 30 0.14 5 -0.28 6 0.14 71 0.4 72 0.15 8 -0.28 > 6.2 > 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 28 29 30 hydrophobe 4 14 23 26 27 hydrophobe 5 2 3 4 7 10 rings 6 2 3 5 8 9 12 rings 6 5 6 8 11 13 15 rings 6 6 11 18 19 21 22 rings > 30 > 7 > 1 > 0 > 0 > 0 > 1 > 1 > 07BB7F9700000004 > 104.4088 > 45.787 > 10 15 18333734585992592673 10076449 9 17821451249038362222 10554248 39 14333418847830512488 10906281 52 18187942710618086095 11089746 13 17132110247950306217 11135609 12 17313114063405718281 11181472 205 17059790935664040152 11456790 92 18408881815851336544 11646440 116 17458349645472692177 11963148 33 16081079415751970546 11991303 11 14261057823280628805 12011746 2 17894904144627634214 12035758 1 17603584157607019241 12236239 1 17846495971576189590 12422481 6 18260832579782561431 12778500 126 18060703888210210288 13533116 47 18060698390894930550 13668630 136 12829481537020100424 13685833 64 16081370760742464765 13782708 43 16588292852839407682 14341114 176 18334853922408457996 14849402 71 18340208617040576505 15021287 119 17313388967931935415 15131766 46 16555630941362577248 15142383 8 16702302343637736072 15183329 4 18334007307340611871 15238133 3 17775573039637343625 15352257 5 14851606583504889681 15461852 350 17131825491993030829 18608769 82 16009038301835547771 20105231 36 17821736013486008810 20567600 254 14045741517109940671 20715895 44 12679458703381114828 21033648 29 17702927224026620592 21130935 74 18341328976328720522 21150785 3 11602543130319433731 21267235 1 18261108553027692974 21521721 280 17749113326664102864 21859007 373 15697997388444394219 22122407 14 17703516600797997377 23522609 53 18265357142718900085 23559900 14 18187916348166585716 23569943 247 17823122446320290315 23845131 108 17470441834027676525 24771293 8 18267293413050126652 27425 322 14619924112098026654 2838139 119 16343982486572307177 3178227 256 17967255286510498746 335352 9 18333726948665242543 350125 39 18408319986399069084 4073 2 18041844037936133890 4093350 32 17846221033914756654 5028188 123 18201163260474630718 5104073 3 18262517121405895699 59755656 215 17967805050930476678 6086070 43 17131535212017007817 7226269 152 18131635565567536945 999808 66 16877947122804157227 > 611.52 19.11 2.08 1.74 12.74 0.04 0.22 -2.96 9.82 -0.03 0 1.65 -0.55 -0.99 > 1274.75 > 347.3 > 2 5 10 $$$$