52096607 -OEChem-04232423043D 55 58 0 0 0 0 0 0 0999 V2000 7.2140 1.3068 1.0346 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 0.0498 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 0.1836 0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 -3.1761 -0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 1.8287 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8188 -1.0314 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 0.1622 0.5406 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 0.1065 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 -0.9361 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 0.7647 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -0.8072 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 0.0594 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 2.1593 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 0.7907 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -2.1619 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 -2.0545 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 -0.8738 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 0.0804 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 0.3035 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 2.8697 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 2.1854 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.9084 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9787 0.7669 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 0.6423 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -0.4331 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1988 -0.5079 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3584 0.1687 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1761 -1.9026 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4951 -0.5492 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4008 1.6612 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3129 -2.6207 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4724 -1.9439 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -0.4245 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -1.7849 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 -2.8980 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8362 -1.6679 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -1.0070 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 3.9565 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 2.8038 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 3.9885 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 2.5910 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 2.7321 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -0.9087 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1686 0.9787 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7012 0.0098 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1713 1.6777 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 -1.0336 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 -1.0500 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3043 -2.4687 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4067 -0.0374 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2144 2.0558 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 2.0565 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3745 2.0403 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2979 -3.7067 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3580 -2.5031 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 2 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 52096607 > 1.4 > 2 133 127 141 52 61 137 116 124 110 99 98 15 50 57 134 55 85 75 94 109 91 147 62 6 86 111 119 117 108 72 125 26 123 100 19 146 89 71 130 48 9 84 21 76 128 5 47 77 66 101 59 41 74 138 11 113 136 63 148 104 3 97 131 122 31 36 93 139 30 44 40 35 126 112 7 4 49 105 142 8 65 67 95 81 14 73 12 144 25 143 43 18 54 87 92 80 60 51 118 103 53 45 28 68 58 114 37 132 82 102 20 46 129 106 13 83 135 39 22 107 29 90 27 10 24 79 121 78 96 33 56 115 34 64 120 23 88 42 1 38 69 17 70 16 140 32 145 > 42 1 -0.24 10 0.08 11 0.42 12 0.65 13 -0.14 14 0.12 15 0.62 16 -0.14 17 -0.04 18 -0.15 19 -0.04 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.57 25 0.34 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 0.14 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.37 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 12 17 19 rings 6 10 13 14 18 20 21 rings 6 26 27 28 29 31 32 rings 6 6 7 9 12 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031AEE5F00000002 > 98.9773 > 45.771 > 10 15 17131833170751120311 10369192 42 8790887364007579817 106641 1 18131068247004549760 10670039 82 14851595571725382607 11135609 99 18337955709657591711 11211813 128 18341614802776682430 11410812 94 16443334344003966949 11966995 178 9727641605333690308 12013929 94 18342460360813172522 12098696 120 9943809976009431347 12202916 173 18333454243996458611 12522641 24 17845933039541765928 12592606 108 18409449194148219087 12643181 29 17385726928708134739 13383668 251 18336816606283068984 13811026 1 18334579057302182331 13885169 127 18336265657464804621 13947934 56 18409449181712112801 14040221 8 15502373405143917982 14150022 121 17275111579266335905 14918687 75 17632006555124492151 15065858 18 18335134276172071710 15326923 82 18335137622057324516 15392192 104 17060621101202776326 15510794 2 18410011009850615474 15728490 51 18343580767462306678 16664035 7 17894067403458169708 16991971 28 18409459071871555583 18335252 98 18341894074619565530 19315958 150 17132119043742999606 19841028 212 18115302268138622802 20105231 36 18130515137697358806 20501277 279 18201151144857471192 21130935 74 18198909115466688098 212700 22 18409727379043565123 21792961 116 11963390730880374445 232437 2 18410573989488928482 24203241 11 17702656804613150735 24771293 8 18343028765765579889 3383291 50 18113626698306526491 5385378 56 11887680546029509412 5758199 1 11384115237573624869 59682541 35 17917709114824433130 6126387 218 18410856539098948321 6438161 24 18334579057702940023 6691757 9 16056595483289481583 6698420 124 10015577307282757388 67123 10 18343019999341566411 9663363 56 18114177540488150321 9689198 14 8358257047374047419 99344 41 18412546497119147463 9962374 69 18337949099037953581 > 623.97 36.77 2.9 0.87 23.56 0.05 0 -17.58 -6.48 -0.17 0.77 -0.7 0.11 1.07 > 1339.096 > 345.9 > 2 5 10 $$$$