55719406 -OEChem-04232408063D 49 52 0 0 0 0 0 0 0999 V2000 6.3089 -0.6638 -0.4133 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 2.9222 0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -2.2907 -1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2203 2.0143 -0.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4467 -0.2012 1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 1.8133 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3194 4.0807 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -0.1061 0.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -3.3631 0.5004 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 0.0372 -0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6443 2.2822 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 3.7890 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 2.9149 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 0.4288 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 -1.4817 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -2.3129 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 -1.9706 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -3.7935 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -2.7865 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 -2.6376 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 -2.6350 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -1.9967 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -0.9043 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 -1.6939 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -1.0556 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3619 0.3275 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3257 1.4119 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3618 1.9575 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9296 2.9592 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 2.9546 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6381 2.0271 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5255 1.8509 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3600 4.1145 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 4.3319 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 5.0181 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -3.2544 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -1.7741 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -4.0189 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -4.7368 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 -2.9981 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 -3.5908 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -3.2454 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -2.1026 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 -1.6366 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -0.4467 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 0.5772 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6734 1.6723 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 3.6039 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2483 3.5273 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 23 1 0 0 0 0 10 26 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 55719406 > 1.2 > 1 19 18 31 3 65 96 82 77 111 109 37 6 7 66 23 81 70 33 78 118 45 103 25 91 85 101 80 56 47 84 26 73 21 87 75 99 15 30 38 60 93 100 67 20 29 74 116 2 51 59 63 98 53 102 44 49 14 105 17 35 48 86 83 32 64 104 5 76 28 8 94 36 54 72 114 95 55 71 115 40 113 69 11 42 106 97 112 62 117 9 89 41 24 39 46 10 68 58 27 88 110 50 90 52 57 107 79 22 43 34 108 92 13 16 12 61 4 > 41 1 -0.08 10 -0.55 11 0.3 12 0.3 13 0.69 14 0.44 15 0.05 16 0.24 17 -0.11 18 0.44 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 -0.01 35 0.37 4 -0.28 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.42 7 -0.73 8 -0.57 9 -0.73 > 9.8 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 5 1 8 14 15 17 rings 5 4 27 28 29 30 rings 5 6 7 11 12 13 rings 6 19 21 22 23 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 035235EE00000001 > 61.7846 > 55.824 > 10280341 67 18200300148158228680 10533779 1 18341599430488058088 10693767 8 9367050148100888165 10917259 69 18338518651654425284 11273773 38 18412824681459533776 11386260 185 18056482755528769302 11505856 67 18125711525176287991 11578821 258 18124593073708282017 11828042 163 18412552003583596004 11828042 226 18342736330876686665 12888983 3 17680134193765987589 12925494 130 18408602591252904283 12975358 362 18265074516749132145 13782708 43 10519984863905993667 13885169 86 18412267245953905131 13944108 23 18341050710256250768 14117953 113 18271526386777230462 14202776 33 17988072422492158935 14251764 75 18409728477953150010 14394314 77 18410015455131782797 14565420 104 18187364277508523355 15064981 194 17846781828211138299 15198563 99 17478913588800720302 15475509 35 11314322649693796926 155225 6 18410575093353656049 15705408 1 15974651320575262911 15980000 95 17619346950358462863 16993427 108 11314316066057018775 19302320 297 18336824200370226538 19309040 13 18200875179664529014 2026 5 9367046854404953513 20691028 202 18410853300113052794 21585482 111 18335140886417378188 21585483 110 18411978040584876217 21647283 7 18186242822712665609 21792938 79 18116688783357264309 22122407 14 18338525144584154659 23569914 152 18057911073616324342 241686 156 18264773336098606757 24204213 29 18193830674124560439 2748736 6 18411408535957050859 3472631 163 18272649013597701783 393628 194 18199755752558614313 397830 11 18335714793634302979 4169191 19 18340206285643084601 4258327 124 18201433659121198103 5104073 3 17895746431023398882 57724786 102 18410004430082446590 58902169 19 17773863221430788799 5951187 136 18343308037619292534 6036956 94 18341339907611397921 6058803 2 18195219283125228974 > 572.85 23.83 5.79 1.15 17.92 2.48 0.11 31.31 -0.49 -4.5 0.21 1.06 -0.24 -0.1 > 1224.507 > 318.9 > 2 5 10 $$$$