124202070 -OEChem-10201915523D 50 51 0 1 0 0 0 0 0999 V2000 1.8737 0.2195 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 -2.0498 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 0.6311 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 -2.0327 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 2.6227 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 3.5614 1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 2.3779 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -2.7439 0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -2.2776 2.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 3.2463 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4583 0.7961 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 0.3604 -0.5464 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6798 -0.8442 -0.8178 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7608 1.6120 -0.2339 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6120 -0.9918 0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6921 1.3104 0.8091 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7236 2.4425 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 -3.1634 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -3.7024 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 -2.1416 -0.1295 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9993 -2.6081 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -1.6545 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 -0.3588 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 -0.3802 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 0.8598 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 2.0568 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2995 0.8168 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 2.0354 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 0.1438 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.7610 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 2.0071 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -1.2475 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 1.1112 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.8064 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -2.1258 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 2.2888 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -2.7116 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -4.0164 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -4.4603 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -4.1908 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -1.2916 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -2.4141 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -1.4955 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 4.3175 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -3.5106 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 -1.3303 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 0.8762 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 2.9683 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 3.0744 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7113 -0.1286 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 17 2 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 21 2 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 11 27 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 22 23 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 25 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 48 1 0 0 0 0 M END > 124202070 > 1.2 > 1 131 5 89 26 20 3 31 45 80 121 103 55 93 9 47 30 136 138 83 65 101 66 2 49 29 12 125 72 87 117 54 14 126 62 110 16 90 122 44 73 134 76 114 27 52 105 135 13 118 82 139 79 34 113 40 28 77 23 21 17 60 24 96 48 92 86 75 15 25 32 107 109 37 100 81 7 35 39 58 46 69 57 115 36 128 124 38 18 132 99 84 42 141 41 6 33 111 129 70 120 50 19 68 133 51 123 95 4 64 142 78 67 104 56 43 85 94 97 74 116 108 22 8 112 91 98 119 140 61 63 53 59 71 88 130 127 137 11 102 106 10 > 37 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.56 16 0.34 17 0.66 19 0.06 2 -0.43 20 0.28 21 0.66 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 3 -0.68 34 0.4 35 0.4 36 0.4 4 -0.68 44 0.5 45 0.4 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 6 -0.65 7 -0.57 8 -0.68 9 -0.57 > 9.2 > 17 1 1 acceptor 1 10 donor 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 3 6 7 17 anion 6 1 12 13 14 15 16 rings 6 23 24 25 26 27 28 rings > 28 > 5 > 1 > 0 > 0 > 0 > 1 > 10 > 07672C5600000001 > 59.5324 > 86.365 > 10483366 6 18198920110762665254 10764073 3 17556817474972574810 12788726 201 17560524976188354665 12925494 130 18123747548944366457 12978246 48 18338224973709788617 13122387 1 18122896534895416589 13402501 40 18411140225461433917 13617811 41 18113616816140672709 13944108 23 18050852109169527477 14114211 68 18043556965493822606 14114211 80 18270698518666345727 14251757 17 18271525407155162152 14279260 333 18197499516106970454 14347329 18 18114468980474757620 14617045 38 18409453574714382037 14931854 50 18341328916188057821 151778 21 18339354155076893347 15322687 12 18411974737475164945 17977149 70 18407760326723308652 18608769 82 18263651830248665427 20465049 17 18339932514983043831 21585483 110 18337665296964954981 21864079 5 18338219497610895719 221357 26 18270398411736786207 23536364 44 18198926776493230286 2637199 183 18410855443064882879 3298306 158 18266168453534997405 3680242 22 18336821988272340610 469060 322 16733536256258261287 5048184 11 18410566288965897093 5081480 168 17271484281030137527 508706 21 18266454497898000854 5252454 2 18260821605366069503 5776283 40 18265065802423797988 7808743 9 18334859449820897518 > 511.66 12.03 4.65 1.29 4.99 0.72 0.09 -6.84 -1.81 -0.67 0.89 -0.33 0.04 0.75 > 1068.617 > 286.2 > 2 5 10 $$$$