60193560 -OEChem-04252407063D 67 71 0 1 0 0 0 0 0999 V2000 -0.0965 -4.0988 -3.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -0.1679 2.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 2.2493 -2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -3.1048 0.1557 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9503 -0.7915 1.5774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 0.8120 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -1.7667 -0.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3913 -1.7613 -1.2872 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2800 -3.2914 -1.1995 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7152 -0.7133 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -4.0503 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -1.0844 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -3.9850 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 -4.1641 1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -3.0383 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -1.7345 2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 0.1949 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6434 -1.7524 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 -0.0399 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 0.8063 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 -1.1410 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 0.1382 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 1.9207 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6693 2.9360 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8555 3.3742 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 0.7647 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 1.2907 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 2.0465 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.7399 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4925 2.5670 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 3.9537 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 3.7810 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 4.4743 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 2.6364 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -1.7541 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -1.4027 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -3.8409 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -0.8443 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 0.2870 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -5.0634 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -3.8534 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -3.4513 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -5.0213 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -4.2924 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 -5.0957 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -3.4086 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -2.8667 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -1.9169 3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -1.2414 3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 0.7245 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -2.7418 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -4.5438 -3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 1.8042 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -1.6728 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5388 1.2876 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 0.5383 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5336 2.9642 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7363 3.1940 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 3.9255 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8448 3.6965 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 2.0883 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 4.4995 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 4.1906 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 5.4203 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 2.1011 -3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 2.3756 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 3.7119 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 29 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 18 21 2 0 0 0 0 18 51 1 0 0 0 0 20 22 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 3 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 60193560 > 1 > 1 18 54 11 15 57 16 25 45 13 55 23 52 34 27 60 46 62 30 9 41 40 49 42 48 8 29 32 51 20 59 26 58 43 39 6 44 33 38 19 47 24 36 35 5 50 10 12 61 22 31 17 53 28 2 7 21 4 37 56 14 3 > 46 1 -0.68 10 0.3 11 0.27 12 -0.11 13 0.28 16 0.3 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 -0.15 21 -0.15 22 0.07 24 -0.2 25 -0.2 26 -0.07 27 -0.1 28 0.12 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.69 5 -0.66 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.1 56 0.37 57 0.1 58 0.1 59 0.1 6 -0.55 60 0.1 61 0.15 62 0.15 63 0.15 64 0.15 7 0.21 8 0.11 9 0.21 > 8.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 4 4 7 8 9 rings 6 12 17 18 20 21 22 rings 6 28 29 30 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B1800000001 > 118.928 > 45.671 > 10074138 170 17967818279371317249 10369192 42 18272097084609190881 10675989 125 17908427952639346000 10904742 38 18341885299564361896 10930396 42 18190179177477412963 11112241 14 18267304227688399685 11135609 201 18412543185277168017 11720765 8 17187286768999402167 13911987 19 17775007881606560779 14950920 106 16806454789396419936 15324884 4 18124067613284048166 15326921 28 18411693310043833728 15513586 35 17679872793197301724 16114785 44 18337382837865622790 19304152 47 18265338498708440546 19309040 13 17487070968149883169 21033648 29 18336835208213286668 23522609 53 17604724399639480108 23523766 6 16689057927054942502 23569914 2 16985425548736013232 376196 1 18267303132017727179 4112364 45 18115019680812251392 42767 28 14476663209764685248 484985 159 8213879088213140413 4938544 92 18261954158810093712 5219985 13 18411139100111521732 6677587 24 17619314669003744413 9896288 288 18261397814506558802 > 667.15 15.42 7.1 2.5 36.31 0.9 0.41 -27.24 -7.56 -7.8 1.29 -1.81 1.83 4.12 > 1419.159 > 369.6 > 2 5 10 $$$$