68646630 -OEChem-03192407373D 36 36 0 0 0 0 0 0 0999 V2000 -2.5772 -0.7056 0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -1.1489 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -1.5878 -0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -2.0213 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 -1.9224 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 0.7910 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 0.2886 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -0.6377 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.0673 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 1.5850 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -0.7982 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 1.8482 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 -1.0075 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 1.0093 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 1.7947 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -0.5887 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 0.7079 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 2.3261 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -2.4695 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 -2.6310 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -2.9315 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -1.4309 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.8723 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 2.4433 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -1.8198 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 2.0182 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 1.5385 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.8033 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -1.8398 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2664 0.1601 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 2.8041 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 -1.4344 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3387 0.8711 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6729 3.1866 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1088 2.3704 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8161 2.4288 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 3 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 13 2 3 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 68646630 > 0.8 > 1 50 55 95 132 31 144 154 102 124 70 84 151 149 150 125 127 115 47 117 23 11 108 153 19 122 54 147 94 42 2 157 76 87 135 88 44 156 28 32 130 138 99 18 129 59 152 126 79 137 8 112 105 33 58 22 96 21 36 97 67 13 73 46 86 158 148 143 89 142 72 85 37 74 128 119 52 57 145 71 5 63 155 66 110 53 109 48 104 92 139 159 10 51 56 101 82 61 134 43 123 107 3 6 49 113 77 64 17 121 38 78 146 114 118 26 41 136 24 4 106 75 65 40 69 141 45 133 140 25 103 15 100 27 116 91 93 29 35 30 90 12 7 98 14 62 20 81 111 131 9 39 68 16 120 83 34 60 80 > 26 1 -0.43 10 -0.15 11 -0.15 12 0.14 13 -0.07 14 -0.29 15 -0.15 16 -0.15 17 -0.15 18 0.14 2 -0.36 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 0.28 5 0.28 6 -0.12 7 0.03 8 0.71 9 -0.18 > 7 > 5 1 12 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 6 7 10 11 15 16 17 rings > 18 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 041776E600000001 > 42.9649 > 25.372 > 11089746 13 18411411847988954206 117890 112 18412825802719986082 12107183 9 18191014613305199234 12596602 18 16371012952600295408 12633257 1 15068635889260408203 12838862 33 18263347145638199157 13073987 5 18335137639374584066 13167372 99 18411418397645171736 13402501 40 18412261735574596465 13740256 8 8934999274026758679 13785724 45 17906167357439805866 14123255 352 18411983559063554231 14123256 34 10087629421522780933 14251764 18 18187641432285274906 15183329 4 18341614793880519970 15196674 1 18411138056128435461 15501527 16 18411421700538195897 15519825 34 16516268339441519121 15778101 99 18412547592108428427 20157964 124 18202004287495151086 20281389 69 18334013874150396073 20621476 66 18410859841290560273 21033648 29 18201146758883179704 21054139 6 11743845755236275876 21315764 268 18334288782069805748 22950370 63 8862949381034069006 23402539 116 18341609334513044991 270888 7 18339360756763783425 2838139 119 18342451526492888061 2916195 48 18411701006255923643 351380 180 18412262856771446644 351380 3 9079111146640998153 4073 2 18041001804067063906 4214541 1 18409729590507792270 441001 317 18410574007043239963 465052 167 12035445035041555218 5104073 3 18040995154856238354 5385378 56 18115026290503526082 59682541 35 18260844692033662801 5969126 39 18198057191893513847 7062679 6 18334018323857873380 9981440 41 18260835903755738667 > 352.82 18.05 2.35 0.69 0.28 0.21 0.01 10.02 1.39 -2.15 0.19 -0.01 0 -0.01 > 712.103 > 206.2 > 2 5 10 $$$$