54679928 -OEChem-04242419483D 53 55 0 0 0 0 0 0 0999 V2000 -3.1286 1.6996 0.8028 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.0562 1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 0.3834 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -2.9448 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 2.3893 1.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 1.4317 1.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 0.2419 -1.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -0.8139 -0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 2.5202 -0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 1.3879 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 2.6421 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 3.0247 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 -0.4217 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -1.5209 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -0.1675 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 -1.3465 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 4.3040 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -1.9733 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 -0.0010 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -2.1727 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -1.8040 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 4.6694 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 -0.6580 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -1.7442 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -0.9000 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 0.1830 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -2.0947 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 0.0715 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 -2.2063 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8516 -1.1232 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 1.1470 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1388 1.5827 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 2.5260 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 3.4640 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 2.2237 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 3.1654 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 4.1757 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 5.1319 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 0.8283 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 -3.0389 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 4.8260 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 3.8789 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 5.5926 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 -0.3223 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 -2.2622 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 0.0767 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -2.8803 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 -2.9790 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 0.9022 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -3.1358 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -1.2097 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 3.3106 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 2.6547 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 47 1 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 54679928 > 1 > 1 26 15 50 55 33 38 52 64 67 18 66 72 41 40 45 30 21 11 54 60 20 7 35 42 24 57 51 56 53 49 19 34 29 58 69 61 4 71 47 39 27 70 22 12 65 68 14 6 16 74 62 28 73 13 37 23 36 59 10 48 44 8 5 43 17 2 9 46 63 31 32 3 25 > 38 1 1.45 10 0.3 13 0.12 14 0.03 15 0.62 16 0.03 18 0.05 19 -0.15 2 -0.53 20 -0.15 21 0.62 23 -0.15 24 -0.15 25 0.12 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.37 47 0.45 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.42 53 0.42 6 -0.65 7 -0.48 8 -0.55 9 -0.98 > 8 > 11 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 13 14 19 20 23 24 rings 6 25 26 27 28 29 30 rings 6 7 13 14 15 16 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342597800000001 > 72.9537 > 55.862 > 10439779 11 18197497316366465329 1100329 8 18338232790344668706 12107183 9 17616808838695744691 12156800 1 12533069866877804264 12166972 35 18259703406403913284 12236239 1 18407757045083620015 12403260 363 18412262865461647159 12633257 1 18340217293011333125 13140716 1 18117839021567528782 13533116 47 18187927343335753695 13583140 156 18116445923318343283 13965767 371 17551251574580597448 14117953 113 18196937678291206645 14466204 15 18409727322801911832 14739800 52 18128250297677160264 14790565 3 18113911498262754388 14849402 71 18190744326744602988 14955137 171 18409730651713413214 15475509 8 18266478537742853182 15475509 84 18335697204851487108 16993438 75 17461424837693505885 17980427 23 18271803484949898269 17980427 26 17835789069564287468 18336668 15 18259983752099981524 18681886 176 18343300405330797778 20511986 3 18335969888414881235 20715895 44 17903072232296735045 20739085 24 17603872225696399790 21033648 29 17346303865483326818 21344244 78 18337655465462574090 23557571 272 17489878111165612347 23559900 14 17773334347805610807 345986 75 17969766507107910890 350125 39 18335419088417363077 3680242 22 18411992372795654769 392239 28 18337948979385829904 5104073 3 18261682592291618115 5895379 119 17988661665464627944 6371009 1 18341607118932308437 653340 110 17837775521766685376 67856867 119 18337387253218246263 9849439 229 17268642997609464161 9981440 41 17328576731930175192 > 576.95 11.56 4.76 1.42 6.22 5.59 0.11 -4.64 -2.28 -1.45 -1.33 -0.81 0.33 -2.59 > 1224.36 > 322.4 > 2 5 10 $$$$