60193900 -OEChem-04242422293D 66 71 0 1 0 0 0 0 0999 V2000 4.9848 -1.9365 -2.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 -1.3525 1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 5.5738 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -2.3608 -0.6045 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5875 -1.2247 0.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 1.3622 -0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 -0.8151 -0.4195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -1.1742 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -2.3185 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -1.0408 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -1.5300 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 0.1462 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -3.2983 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -1.1085 -0.8756 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7545 -2.7703 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.0961 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -3.7927 2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -2.5089 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 1.4760 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 2.2240 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -1.0837 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -1.1453 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 2.1414 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 1.7657 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 3.5999 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 3.5169 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 4.2336 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 -0.6504 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 -0.3159 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 -0.8224 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 6.2517 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3383 -0.1532 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1988 -0.6599 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9588 -0.3252 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -2.2143 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -3.2907 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -0.0759 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 -1.8429 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -2.5759 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -0.8798 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -3.8682 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3111 -1.0973 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -1.9678 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -3.6011 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 -3.7294 3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -4.6516 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -2.5055 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -1.5851 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -0.0807 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -1.4019 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 1.6073 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 2.2027 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 0.9142 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 2.5015 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 4.1088 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 4.0242 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -0.6744 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 -1.9046 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4866 -0.1788 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 -1.0812 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 7.3059 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 6.2157 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 5.8856 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9300 0.1073 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6834 -0.7935 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0336 -0.1986 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 58 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 33 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60193900 > 1 > 1 4 20 22 18 21 23 17 12 27 13 25 7 3 5 6 15 14 11 26 10 19 8 24 9 16 2 > 48 1 -0.68 10 0.22 11 0.22 12 -0.16 13 -0.19 14 0.45 15 0.37 16 -0.33 17 -0.2 18 -0.2 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 4 -0.81 41 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 0.05 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.16 9 0.27 > 8.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 6 12 16 19 20 rings 6 19 20 23 25 26 27 rings 6 28 29 30 32 33 34 rings 6 4 8 9 12 14 16 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C6C00000001 > 107.5322 > 61.076 > 10006869 2 18341041978751164360 10411042 1 18269562645745338758 10439779 11 18343579659767219025 10675989 125 18126853917599233049 11136131 41 18194107741013748489 11456790 92 18115313264024325857 11720765 8 18409156710748725841 12293681 160 17975731508265866556 12788726 201 18191599553385550578 13140716 1 17905604759282474488 13540713 5 17682697129621205526 13583140 156 18192162700992071467 13636023 51 17458351857138724599 13835254 42 18122897634576135778 13878862 14 18337372929982349805 14400156 260 18267040365818396336 15081414 286 18271254909772488365 15082195 135 17985816267533662159 15183329 4 18413112732643195159 15420108 30 17629463457891329510 15439362 3 17837214049493328324 15483637 11 18267871571562351517 17980427 26 18051112985255655422 19301679 30 18050279272217858170 19302320 297 18127435375594868401 21033648 29 17676758877962440717 21344244 78 18264754498777676746 22122407 14 18270699631886029689 23559900 14 18341336690632958763 24771293 8 18060411435085970874 376196 1 17695349570187378684 3882209 13 18266727013778946857 4058900 60 17832417979329162908 6086070 43 18409456911841064123 6697151 62 18411407419861665879 70251023 43 18128552483107452774 9896288 288 17617642273116016890 > 662.17 15.06 6.37 1.75 37.73 12.17 0.15 -10.73 0.25 -10.83 -3.4 -1.79 -1.74 -0.84 > 1445.953 > 361.3 > 2 5 10 $$$$