68846883 -OEChem-04242414253D 49 51 0 1 0 0 0 0 0999 V2000 -3.6081 1.2024 2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 0.6898 -2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 1.9201 -0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 0.0539 1.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 0.3029 0.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 -2.8372 -1.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -0.5571 2.6077 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 0.1757 0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5669 2.9190 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 2.3522 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 1.1356 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 -1.1590 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 1.2988 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 1.7751 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 2.4024 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.2485 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 1.8757 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 0.7505 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -1.9256 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -1.6549 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -0.2930 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 -0.7133 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -3.1475 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 -0.4576 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 -1.2979 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -3.5546 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 -1.0423 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 -1.4624 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 0.6216 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 3.7164 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 3.3584 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0008 1.7826 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 1.7318 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 2.8560 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 0.7997 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 1.9748 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8605 -0.5361 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4688 0.9681 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 -1.5908 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 -1.1041 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 0.3492 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -3.7623 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -0.1559 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8724 -1.6300 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -4.4997 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 -1.1699 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1611 -1.9174 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.8690 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 -0.1173 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 26 2 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 68846883 > 1.2 > 1 4 15 16 50 65 17 53 57 54 24 51 42 71 33 22 19 39 13 62 31 12 55 11 45 69 68 74 58 18 40 41 20 44 47 52 60 28 70 7 63 23 29 34 37 2 66 72 6 30 8 75 32 56 25 14 38 10 48 35 43 49 21 67 59 5 9 26 61 27 3 64 36 73 46 > 46 1 -0.57 10 -0.14 11 0.57 12 -0.14 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 0.16 21 0.12 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 3 -0.73 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.36 38 0.36 39 0.15 4 -0.99 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.55 6 -0.62 7 -0.9 8 0.47 9 0.44 > 8 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 6 10 13 14 15 16 17 rings 6 21 22 24 25 27 28 rings 6 6 12 19 20 23 26 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 041A852300000001 > 90.0052 > 60.899 > 10042902 136 18336543918935403554 10291535 26 9799400140403074653 10622 236 18193554704155978623 11211813 140 17896299394639598466 11227150 75 16768417261827546431 11479125 193 13986668151123553646 11524674 6 17917427588830322175 12422481 6 17918277567090403838 12633257 1 18130240332250775441 14705955 166 16844459228374568113 14844126 61 18337393747504704025 14950920 106 17917991680760182968 15163728 17 9150901606271359017 15183329 4 17530961402008816538 15320294 125 18333455326770906551 15348495 7 17846774118206622656 15352257 5 18270687450958163134 15728490 51 18335704966743244004 17857418 61 18259704493178423068 17913733 40 15985108487787309582 18608769 82 18272933792021097094 19611394 137 18060697270029734208 208703 8 18187650253621139491 21033648 29 16056615252327547045 229767 44 18343023302467459447 23516275 137 17610926503279426154 23536364 44 13984653746361200525 23569914 152 13338062758431314570 238918 7 17917721183688466510 312425 54 17775291516957193106 328310 18 12324238334807373943 3383291 50 18202008750852771551 397830 11 18201424905672101840 4015057 19 15936994975938206468 4098825 35 15791728573512528205 46194498 28 13912902980333714374 463206 1 18261960742646812283 484985 159 18337941347255221559 5085150 59 18338789010653646917 5104073 3 17916313903868809889 559249 180 18333734590092523917 8863177 126 18343015610533933944 9953998 17 18202562860955785320 > 539.58 17.76 3.58 1.88 19.68 1.29 -0.19 12.76 -3.91 -5.49 0.6 0.66 0.15 -2.16 > 1162.943 > 293.2 > 2 5 10 $$$$