70502429 -OEChem-03282404473D 64 65 0 0 0 0 0 0 0999 V2000 7.3657 -0.4189 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 1.1199 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 0.6349 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -0.0380 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 1.6906 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -0.7707 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 1.3708 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -1.0964 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5953 0.9527 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 0.2758 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -0.3594 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0527 0.5738 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 -0.6051 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 -0.4081 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0493 -0.1619 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4925 0.1536 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -0.9000 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -0.7030 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -0.9488 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4903 -0.6096 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -1.2609 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9255 -0.2731 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -0.0328 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3196 0.6438 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6945 0.0484 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7598 1.1223 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 0.6684 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -0.0517 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 2.6798 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 1.7521 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -0.8543 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 -1.5289 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 2.1198 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 1.4687 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -1.1684 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -2.0858 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 2.0359 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 0.6566 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 -0.8101 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3947 0.5978 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2250 1.6547 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2381 0.2946 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.5701 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -0.2194 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8827 0.1255 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 -1.2425 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6706 1.2319 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6502 -0.1101 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -1.0870 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -0.7355 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3266 -0.3644 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3323 -1.6886 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 -1.7872 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -1.9330 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6219 -0.8304 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1253 0.7950 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1322 -0.5345 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0349 1.3115 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3265 1.2092 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6647 -0.5574 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9568 -0.6421 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8319 1.7151 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5360 1.7995 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7371 0.6666 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 23 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 M END > 70502429 > 1.2 > 1 51 49 15 3 55 35 13 56 39 33 24 29 43 36 45 19 42 18 7 27 14 54 8 30 52 21 37 25 31 16 22 40 32 46 20 44 38 10 26 48 47 12 4 17 57 23 50 28 6 53 11 2 41 34 5 9 > 16 1 -0.43 11 -0.14 13 -0.15 14 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 21 0.2 23 0.66 24 0.28 4 0.14 43 0.15 44 0.15 49 0.15 50 0.15 > 13.2 > 7 1 2 acceptor 1 22 hydrophobe 1 26 hydrophobe 3 15 16 20 hydrophobe 3 9 10 12 hydrophobe 6 11 13 14 17 18 19 rings 6 3 4 5 6 7 8 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433C81D00000001 > 32.5942 > 35.535 > 10 15 18343018882671200822 10165383 225 17131832071044359334 106641 1 18409730660086426801 10670039 82 9583526416988952119 10883706 142 18335138687799797530 11211813 74 13758062031709509858 11409948 35 10879727459328287660 12741549 16 17530965783492800357 13383668 1 13407060480803554408 14040221 8 10015587242233560306 14117953 113 10303812098918974683 14150022 121 17846223195053745785 14251764 46 17846779607053266835 14428016 248 16845574227089650417 15183329 4 10303815393343584788 15247644 1 14562530673757235041 15326923 82 15864073182918824014 155225 1 16486973998690204746 15690457 1 15719391728895173680 15706992 2 17275389819303827392 18335252 98 18334575715685867418 21026386 39 16008742541776537995 21102433 48 15140673692184288144 21792934 111 18186521016946694317 232437 2 15285358423151588603 23399689 5 15913330203988936464 335352 9 9295288347980477134 33684 2 13912323482562254971 4325135 7 18411415108011556788 57828716 8 15574710313536968001 59682541 35 18335420174980908745 6081469 158 10665228155296689667 9663363 56 18260546720040094733 > 523.33 39.12 1.24 1.23 33.45 0.22 -0.25 -23.66 -1.1 -0.36 0.12 -0.37 0.11 -1.45 > 1042.181 > 308.4 > 2 5 10 $$$$