19187883 -OEChem-04262407143D 52 54 0 1 0 0 0 0 0999 V2000 -3.0805 -1.8703 0.2457 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -3.1876 -1.3824 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 2.0410 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 2.8934 -0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 0.5295 0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 -0.7015 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -1.5762 -0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 -0.5443 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6587 0.8821 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8503 -1.5317 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 1.4259 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 0.4120 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -0.9315 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3200 -1.0240 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 0.6628 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -0.4901 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 1.9539 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -1.7651 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -0.7185 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 0.4604 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -0.5011 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 3.2793 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9664 0.2477 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -0.3473 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 0.6451 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0017 -0.5445 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 0.4477 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -0.1471 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0244 -0.5115 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5776 0.8705 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4800 1.5639 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 -2.4660 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 -1.7763 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 2.3343 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5268 1.7052 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3318 -1.0592 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5479 -2.0273 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1227 -0.3540 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 0.1546 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -2.3492 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -0.8640 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -1.6427 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 0.6597 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 1.3767 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 3.2132 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 4.1049 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 3.4492 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -0.6632 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 1.1077 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5117 -1.0083 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6366 0.7565 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8012 -0.3011 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 18 2 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 19187883 > 1 > 1 48 88 168 151 50 107 79 152 68 113 77 7 25 122 11 60 141 148 14 74 129 70 165 140 142 71 15 111 146 109 5 4 61 123 73 133 121 36 163 145 117 130 75 149 94 63 92 30 153 69 131 112 154 38 59 18 137 85 83 78 139 170 3 143 156 37 99 95 55 45 76 64 124 147 42 62 98 40 162 118 169 128 126 16 22 84 51 9 65 101 56 49 46 108 66 103 125 115 157 72 8 19 172 127 44 160 159 96 89 155 58 136 116 82 31 28 166 100 33 43 134 21 110 80 161 47 102 41 2 138 150 171 135 20 167 32 93 86 12 173 24 120 119 174 105 6 144 29 26 164 52 158 10 114 67 97 35 104 132 34 27 91 106 57 13 39 90 87 54 17 81 23 53 > 32 1 -0.08 10 0.18 11 0.18 12 -0.18 13 -0.14 15 -0.09 16 0.1 17 0.81 18 0.5 19 0.06 2 -0.38 20 0.14 21 0.57 22 0.28 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.43 39 0.37 4 -0.57 40 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.49 7 -0.49 > 9.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 12 13 15 16 rings 6 23 24 25 26 27 28 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 0124C8AB00000001 > 76.6538 > 40.685 > 10 15 18407760343802801482 10050765 1 18120936097015063674 10165383 225 17918276454678049123 10290309 65 18268707217040864367 10299344 5 17894629262721134954 10369192 42 17703789202161128109 11315181 36 17385728019254969083 11524674 6 17418092143660158902 12107698 1 18113054943670023876 12166972 35 17676207996466662572 12236239 1 17749106686707882180 12596602 18 17530681005316226032 12838862 33 18342161255401926101 13402501 40 18342458140668371857 14117953 113 18413672417825288541 14150022 121 18131357367477462841 14251764 18 18259984881602403834 14251764 46 12679465287508132738 15183329 4 9727636115995681686 15419008 47 17989200444017835304 18335252 98 18411423903445449251 18336668 15 17967817154164245693 18608769 82 18341892999912396891 19611394 137 18043543900382636995 21267235 1 18408888455322441352 22224240 67 17917710218969060391 24771293 8 18272094864685838569 25019877 29 17846500335141832519 335352 9 18412262873761418621 4093350 32 16271654390850995790 4197921 191 18333736802285355708 4325135 7 18259987076393839732 59682541 35 18410574015627802792 59755656 520 14692565520349287292 > 556.36 25.43 2.66 0.99 31.38 0.7 0.02 -0.95 6.14 -3.01 -0.91 1.04 -0.24 0.1 > 1148.752 > 319.5 > 2 5 10 $$$$