60193821 -OEChem-04262423043D 69 74 0 1 0 0 0 0 0999 V2000 -7.1023 1.0771 0.5605 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 0.9634 2.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -3.5356 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -2.1435 -2.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 6.3675 -0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -1.3392 0.6652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -1.8402 -0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 2.3620 0.5425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -0.3867 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -1.4358 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 0.9531 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -0.8303 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 -0.3054 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 1.0520 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 -0.0564 0.9771 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2497 -2.0501 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -1.5595 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 2.2727 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 3.1292 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 -0.0015 2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -2.4528 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 2.8330 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 -1.9120 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 4.5063 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 4.2081 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -2.3346 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 5.0318 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9352 -1.6771 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 -2.6652 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -1.8931 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 -0.3859 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 -2.7452 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6108 -2.5542 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -1.7820 -1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6092 -0.1628 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -2.5220 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9442 -2.1126 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 7.1581 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2549 -1.2308 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -1.2657 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -2.4561 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -1.0326 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -0.0047 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 0.5437 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -0.1232 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 0.0483 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -2.9532 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -2.2367 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 -1.4197 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -2.4365 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.7142 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 0.2649 3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -0.9648 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.2146 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 5.0912 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 4.6282 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 0.9780 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -3.0119 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -1.6322 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 0.4536 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 -3.7552 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 -2.8117 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1977 -1.4378 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2435 -3.3535 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9872 -2.0260 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 8.1934 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 6.8700 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 7.1448 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1577 -1.0567 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 20 1 0 0 0 0 2 57 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 19 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 12 1 0 0 0 0 9 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 60 1 0 0 0 0 32 36 2 0 0 0 0 32 61 1 0 0 0 0 33 37 2 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 35 39 2 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 60193821 > 1 > 1 17 51 58 77 78 49 75 64 26 44 68 93 83 97 56 43 27 82 41 99 42 11 87 66 12 32 65 80 31 16 88 70 23 25 84 21 54 29 98 92 63 28 85 8 81 6 46 33 40 106 67 34 3 52 22 53 50 79 36 105 94 86 62 35 103 30 18 76 74 48 24 55 72 96 73 71 101 59 91 57 19 89 102 10 20 100 69 13 61 38 39 60 47 95 4 104 90 2 37 7 45 15 9 5 14 > 50 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.09 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.57 5 -0.36 51 0.27 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 8 0.03 9 0.18 > 7.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 26 29 30 33 34 37 rings 6 28 31 32 35 36 39 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C1D00000001 > 118.6533 > 66.151 > 10411042 1 18409167697037334554 10483366 6 18192727846037719884 10815517 723 18200318693636926529 11297750 10 18272080549470047304 11331351 85 18202281416075877505 11386260 185 18339063978960879829 11421498 54 18188209776249005098 11991303 11 17611179364930912876 12422481 6 17917705803942854495 12788726 201 18117272558415060754 13008946 267 18126002904041745113 13590594 115 18409451349947540769 13690498 29 18270963428260482574 13785724 45 18411705399917647149 14068700 675 18261119530499767948 14294032 229 18051706438483836080 14675019 173 18410296904533153821 14790565 3 17615970345411041813 14849402 71 18265341775399098399 14918310 93 17703244970281714964 14955137 171 18408887356285333343 15021287 119 18341617027638592803 15081414 286 18337943614349048029 15198563 99 18267028253983949588 15439362 3 18123756623655867964 15444296 121 18339654365023320043 15664445 248 18267306628595872988 15684973 49 16978421865429305012 15840311 113 17703787046699877939 16087824 20 18121782734624155437 16728300 4 12605738502118841478 19302320 297 18268728126049359697 2260408 40 18058722645059726802 23559900 14 18337674247196751811 24180151 214 17240776055812615362 24180151 248 18342461448479407868 24771293 8 18057306487743662682 24771750 20 17538856084464364204 3103668 31 18191023396471251309 4144715 1 18261960769023517859 4516262 110 17832980930174076237 6058803 2 17842270665030562303 6679774 75 16316667005122658323 6700243 42 17841178588001141086 > 756.91 15.75 7.62 1.61 13.63 20.17 -0.16 -20.88 -0.57 -3.41 2.56 -1.21 -0.63 1.12 > 1673.542 > 407.2 > 2 5 10 $$$$