442381 -OEChem-04262403563D 45 45 0 1 0 0 0 0 0999 V2000 3.6214 0.9454 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 0.1040 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 -1.6946 0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 0.5772 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8752 0.9913 0.3397 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5769 1.5849 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.8375 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 0.0033 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 1.2009 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 2.4208 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 -1.1856 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -0.2642 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 0.3154 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -0.1297 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -0.5177 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 -0.7224 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7557 -0.8895 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 -1.6868 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7223 -0.2154 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5998 0.5604 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 0.9820 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 1.6323 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 2.5972 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.9561 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -1.5810 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 0.0074 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -1.0187 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 1.4819 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 1.7881 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 2.6925 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 3.1569 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 2.5541 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 -2.2357 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -0.9893 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 0.6915 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 0.3405 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7235 -1.1394 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 -0.0529 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 -1.7524 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 -2.5654 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 -1.4264 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -1.9734 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1533 0.5186 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2527 -0.1578 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8261 -1.2117 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 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 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 442381 > 0.8 > 1 115 112 43 72 105 101 2 17 63 57 92 77 33 79 20 117 71 15 11 56 82 83 42 109 12 68 55 85 34 18 30 118 27 31 41 52 96 110 80 19 91 114 5 38 69 40 84 51 106 48 54 78 104 94 74 75 9 108 111 10 76 28 4 24 70 23 13 26 46 36 7 67 86 93 88 53 102 99 90 47 61 3 98 32 35 59 44 60 100 113 6 62 65 14 81 107 73 116 95 89 64 22 37 39 87 8 50 21 45 58 16 49 103 66 97 29 25 > 13 1 -0.57 11 -0.29 12 -0.12 13 0.45 14 0.06 16 0.71 19 0.28 2 -0.43 3 -0.57 33 0.15 7 0.14 8 0.06 9 0.14 > 7.8 > 5 1 1 acceptor 1 10 hydrophobe 1 3 acceptor 3 15 17 18 hydrophobe 6 4 6 7 9 11 12 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0006C00D00000001 > 31.3958 > 25.371 > 100836 57 8718825392749116934 10354089 29 12463569582698984414 106641 1 12751228225019371743 10968037 39 18333737931075654070 11315181 36 18334864921841035720 12011746 2 18409448085355586351 12236239 1 17385444323685181678 12403259 118 13254805650490342299 12516196 113 18342739628809767216 12555020 224 18411414047038817623 12616971 3 13830122897705167856 12670543 26 18113331994856215423 12730499 353 11097849666904496776 12954195 1 18337951186951748245 13288520 33 18411985754097940549 13533116 47 18059854017087753088 13668630 136 17846778520558754583 13685833 64 18202004335019086610 13862211 1 18342736321146950503 13964095 4 18040433270344401581 1420 363 18272091603845506550 14251731 8 18113898282226085379 14251752 14 17748820787466418565 14251764 18 18060422421928857592 15048467 5 12251901490696343245 15183329 4 18113617858994142390 17834072 8 18333447651590001543 18006028 8 18201719548591098116 18222031 100 18333730221873472096 19784866 240 18341902895543687017 200 152 17847059995751547593 20281389 69 9079116648504608630 20374829 77 18410292514474995531 20735858 18 11384114145997803997 20871999 31 18113620053896913260 21150785 3 15285362855289033587 21267235 1 18410865368723299779 220451 1 16588020217195328179 22079108 93 14117509948538420150 2215653 11 18410290324057635375 22224240 67 16702296859170630382 2297311 6 18343029861182615836 23198884 109 15430035444199179383 23402539 116 17989767796175103253 23402655 69 12973603348252264944 23522609 53 18053698920662192696 23536379 177 16588021307684601711 23559900 14 18337105790894692857 2838139 119 11025797643307178810 293599 30 10665230354119257584 29717793 49 17749111076132862454 300161 21 11025797621863711560 3004659 81 18113901559581537910 335352 9 18408603661248276925 351380 3 18412545401532935982 4325135 7 18410578418766054484 4340502 62 13830132789204696356 465052 167 18273501169890498318 5104073 3 18273217499499899224 542803 24 14273449293164826421 559249 180 18335980861470604242 59682541 52 15141238772953151650 59755656 215 18411138009010889678 6138700 20 18409166584630463091 9971528 1 18341045315429687152 > 373.4 16.54 1.73 0.95 3.58 0.53 -0.09 -8.12 -4.51 0.11 0.28 0.54 -0.11 0.34 > 739.445 > 221.3 > 2 5 10 $$$$