49783428 -OEChem-05072415463D 44 45 0 0 0 0 0 0 0999 V2000 -7.0112 1.0949 -0.2975 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8125 1.9210 1.3175 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 2.5445 -0.7277 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 1.2227 0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -2.4199 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 0.4964 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -0.6667 0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -0.3264 0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -1.3793 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -0.8793 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -1.2851 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 0.4906 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 0.0993 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 0.8931 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 0.9071 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -1.2527 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 1.3908 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -0.5229 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 0.5251 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -1.7649 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 0.3310 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -1.9590 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -0.9111 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7368 1.4506 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.4348 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 -0.8367 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 -1.5999 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 -2.0259 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -1.5359 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 1.2670 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 0.7595 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 0.0916 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 0.8547 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 0.3232 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 -0.1057 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 1.5776 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4940 0.7362 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2825 1.4068 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9342 2.4058 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 0.6041 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 1.4950 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.6233 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 -2.9259 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 -1.0831 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 49783428 > 0.8 > 1 33 94 54 81 20 48 17 87 14 78 88 51 85 96 82 24 32 92 53 79 97 80 65 37 21 50 55 10 59 15 93 47 11 64 28 8 58 18 83 75 98 42 56 35 40 44 19 91 69 86 63 84 45 22 60 30 66 52 99 89 101 9 77 76 2 23 34 38 29 5 25 61 71 6 100 26 12 95 13 70 36 4 90 31 62 41 27 72 7 39 16 73 68 57 74 3 46 49 43 67 > 27 1 -0.34 12 0.3 13 0.3 14 0.57 15 0.06 16 0.69 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 1.16 3 -0.34 34 0.37 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.66 7 -0.73 8 -0.55 9 0.3 > 8.2 > 7 1 17 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 6 18 19 20 21 22 23 rings 6 6 9 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A28400000001 > 43.7768 > 35.573 > 10 15 18259706688444554561 10411042 1 17835237132377530679 10554248 39 18194099864001412783 106641 1 17603592937522407777 10670039 82 17846787269338642776 10906281 52 17894922845047141950 10912923 1 18041265630437618779 12236239 1 18187359939506612202 12390115 104 18202286892628496395 12596602 18 16950281784929428697 13167372 99 18260824874221036968 13631057 29 17532654753179832899 13668630 136 13542459869526969101 13685833 64 9151173151815742732 13690498 29 17631442544499044583 14251751 18 7781521416762883062 14251764 18 18040714792481330191 14341114 176 14490465401224654598 15183329 4 17561091280668897858 15188451 53 8214140737963587035 1577012 14 18259701220824715666 15778101 99 18411984671787417347 15961568 22 18334859398355260348 18222031 100 12823291290903923394 190975 80 10737292376795826254 19427546 20 18411411852753732207 20281389 69 18261670390025408825 20526848 3 18114185259135231636 20567600 247 12679470763876298356 21150785 3 17060331938318702461 21623969 137 14273452574498774288 21637258 2 11887959835162953354 22061861 79 15697999643259947735 221357 26 16559034887527283200 22289505 5 17704070694723831200 23081809 10 18335126601060616090 23559900 14 17560798848703094650 2838139 119 18335142050637858340 300161 21 18408600353501141827 312425 54 14490474132687926577 3472631 163 18411138056302385638 34797466 226 17489306446776048047 397830 11 11819281109113685574 4073 2 18113904878996029754 4340502 62 15502376720974766672 445580 37 18273220798061071009 465052 167 8430310264518495554 5104073 3 14129601221773862988 531348 171 12895081691427231979 543368 44 18408885136082426141 5718773 13 8357961261582604945 5758199 1 17676206905539031352 59682541 52 17274831221070220806 > 445.41 20.93 2.12 1.26 7.64 0.12 0.2 14.32 -4.41 -2.6 -0.19 1.78 0.12 -1.47 > 925.519 > 252.7 > 2 5 10 $$$$