16745487 -OEChem-05112408583D 56 59 0 1 0 0 0 0 0999 V2000 -1.3702 1.3438 -0.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 -0.8860 -0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 0.8813 -2.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 -0.4844 0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -0.0661 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 1.0256 -0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 3.0257 -1.5613 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -0.1576 -0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -2.4651 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -3.4928 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 -2.9843 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.1341 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8852 -1.0688 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 -0.2612 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 1.3455 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0914 2.0761 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 -2.9399 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 1.3619 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 1.7045 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.0220 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 0.7385 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 0.4243 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 0.7843 2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.1562 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 0.5161 2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 0.2021 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3726 -0.4538 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 -0.7510 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -0.1329 -2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2139 -1.5982 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9111 -4.5118 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 -3.1892 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -2.4042 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.6622 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -0.9527 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -0.6542 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 1.5416 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 2.1733 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 3.0747 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -3.9632 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -2.2986 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 -2.9274 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 2.4132 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 0.7266 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 3.3874 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 3.6818 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 0.3851 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 1.0339 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.5543 3.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 0.0090 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -0.1765 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 0.9435 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 -0.5848 -3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6584 -0.2627 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8355 -1.8570 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -2.0634 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 27 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 2 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 16745487 > 1 > 2 139 49 192 187 177 123 156 161 10 63 12 29 175 168 141 86 170 82 196 46 117 189 79 153 91 143 152 154 30 98 76 88 181 163 142 5 62 113 83 180 44 149 69 93 162 116 78 22 169 102 167 178 174 120 70 185 20 65 54 165 35 166 158 190 60 28 131 85 99 38 119 191 89 159 135 101 173 115 107 68 134 45 172 74 47 118 40 25 90 84 59 132 6 75 155 129 42 19 94 188 194 8 184 95 127 147 160 21 55 140 31 71 144 164 183 150 100 148 157 106 39 14 110 182 1 41 146 130 64 13 109 96 124 137 125 32 176 37 122 80 61 43 33 50 67 34 151 112 27 128 17 145 26 53 52 97 104 7 126 171 51 3 105 72 114 24 92 111 48 103 186 58 179 56 87 136 193 77 15 57 108 81 4 195 66 11 138 16 73 18 23 133 121 9 36 > 42 1 -0.22 10 -0.2 11 -0.2 12 0.28 13 0.63 14 0.3 15 0.36 17 0.09 18 0.06 19 0.57 2 -0.57 20 0.3 21 0.09 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.62 28 -0.12 29 0.14 3 -0.57 30 -0.3 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.57 45 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.37 55 0.15 56 0.15 6 -0.51 7 -0.8 8 -0.55 9 -0.09 > 8.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 6 12 18 20 rings 5 5 12 14 15 16 rings 6 21 22 23 24 25 26 rings > 30 > 1 > 1 > 0 > 0 > 0 > 1 > 4 > 00FF840F00000002 > 95.3832 > 45.697 > 10 15 8502366729190988494 11315621 246 18114183063900716495 11393246 34 17917990620304265207 11524674 6 17489585680223397295 11545043 162 18273212014879071416 117089 54 17829057850784937659 11796584 16 18341889654655204050 12082328 90 16877951516191639226 12342043 65 17986671678515520155 12643181 29 18271804580277692030 12655364 131 14836136420494610677 13073987 5 9799695900304010820 13257819 101 12540690444736045298 13673619 4 17917438627028349336 13690498 29 18187086182686099349 13757389 114 18188206490841630413 13782708 43 17917712418282264886 13911987 19 15213016067943597867 14202776 33 17458058227583408213 14849402 71 13613936960697660634 14950920 106 16199594726470506667 15064981 113 17828174646404185877 15183329 4 15936411143932042196 15230672 131 18264767658383683506 15352257 5 18271813397930265318 15510800 12 18130787923243287279 16993427 108 13037464143752170013 17627616 140 18336541612470563427 18643901 69 18410296934830104895 18927931 339 18202283610988255645 20281389 69 10737282459536893986 21033650 10 18114467768808891601 21130935 74 14333118660113355804 21307412 95 18268700771133651943 21623969 137 16988570091650165838 21682296 61 16917349216833113048 21781055 127 18270134405357711481 220451 1 18113898221748676488 22288116 15 17749683964683129378 22393880 68 18187918499676344720 2260408 40 12391245881288763028 2303208 19 18060702810241750306 23081809 10 17022896831615807416 23522609 53 17314237661627666356 23559900 14 18272643554514712672 24771293 8 17313387881511587836 25122255 55 18202004360377654730 25269216 80 17895769485774619738 2838139 119 15647052647433580524 328310 630 15068633664578145012 3663271 9 12391506469775787606 397830 11 18129930308726584656 4073 2 18059859441736501200 4107672 100 18333735684686439484 4169191 19 14056730049951967806 445580 160 18343304768700877870 484985 159 18059583490341330787 497634 4 15357696388707824441 504579 68 17603863425118291510 5104073 3 13973670785088846386 5265222 85 18261679262989894967 57307002 103 17630882901680743912 58902169 19 17603591807687728254 636775 8 17632032875454079134 8863177 126 17846216704756299714 9980921 177 8501562969196241332 999808 66 17632584842506171950 > 573.98 20.12 2.95 2.2 33.48 2.17 0.11 11.2 8.98 -6.58 0.26 2.1 -0.47 3.65 > 1235.917 > 317.9 > 2 5 10 $$$$