54642460 -OEChem-04232408563D 62 65 0 1 0 0 0 0 0999 V2000 -5.8819 1.3465 -2.1233 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -2.1090 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 0.6182 0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -1.4099 0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3466 1.8471 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.9945 -0.9734 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -1.7561 0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.0952 -0.9736 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0934 -2.0029 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6386 -0.8435 -0.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -1.8800 -0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5691 -2.6646 -0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4388 -2.5130 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 -1.1956 0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6764 -3.4141 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -3.6025 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 0.1161 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -2.8738 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -0.8205 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 -0.4354 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 0.1267 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.5399 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 1.5112 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 1.4673 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 0.0515 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 2.0836 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 2.2919 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4904 1.9061 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4368 0.4904 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1017 1.4177 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 3.4366 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7587 3.6450 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1318 4.2174 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9132 1.3071 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 -2.7042 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -1.8610 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -3.0959 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.7365 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -0.9599 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -3.7974 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -4.2779 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 -4.0521 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -4.4213 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -0.0143 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 0.8620 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.4196 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -2.4243 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 -3.5422 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 1.4488 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -0.0432 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 0.4948 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 1.8559 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7095 -0.6667 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 1.8755 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0033 2.6287 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 0.0714 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4622 3.8820 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 4.2527 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3921 5.2707 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9041 1.7574 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0614 0.2248 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3280 1.5828 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54642460 > 1.2 > 1 15 49 7 47 50 80 42 32 64 13 5 11 37 60 8 57 38 9 22 34 41 44 51 36 16 74 52 12 28 4 70 71 73 46 35 55 20 14 26 54 58 17 27 25 43 62 19 61 59 76 23 31 79 3 72 45 63 33 56 78 10 6 66 53 2 67 75 24 30 77 39 68 29 21 69 48 40 18 65 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341C71C00000001 > 87.4346 > 55.879 > 10533779 1 18263638486044343997 10675989 125 17616539459074419537 11135609 201 18336836282656523371 11181472 205 18187370944251866604 11475781 23 18342465807422411620 11477941 20 18130216177729256151 11505856 67 16269703792418978560 11621639 307 17201655358771048801 11720765 8 17332817046111115095 12133447 93 18337967753157229956 12857493 111 17766285275981598678 12888983 3 17916291900883904048 12975358 362 18046086873426250557 13726171 33 18340213973554962961 13782708 43 8718539485171296470 14040221 275 16517078524386036332 14294032 229 18412257355319332620 14950920 106 13263269661494996199 15021287 119 16226048932915248838 15328684 2 18041546019129904448 15604295 49 18198902712135258384 15803439 3 16558745689782923071 16728433 281 18268735860594648924 16994733 274 18409165494035740184 19304671 126 17628933239810052125 19309040 13 17843688760426201821 21223535 225 18270675480730802020 21772524 286 18337115661151707644 21867018 265 10879997982406567952 22033318 11 17821732728437199452 22122407 14 17969518176272672292 23522609 53 17169572877015028054 249057 25 17386580191921462495 2748736 6 18338514145104356717 2838139 119 18340768234003690014 3525247 154 18131348566414565153 3862424 121 11887085770526686781 393628 179 18271515464058673017 393628 194 18411704257884627965 397638 5 18343293757343273264 3991529 202 17969491612501854194 4144715 1 18261126195915419546 4169191 19 18333728000836991781 4330586 98 12822710800362080996 437795 83 18060137630926502401 44555599 121 17968383463288358108 44802255 64 17775567571569645670 54039377 194 12319454433510086159 5776283 40 18272086072682660225 636775 72 18411701023552259648 636775 8 8142091987996668312 9555976 147 17677912294912806894 999808 66 12251892712100064978 > 644.05 27.29 4.81 1.5 55.21 0.46 -0.15 31.21 3.76 -10.07 -0.08 -0.12 0.2 0.96 > 1374.112 > 357.4 > 2 5 10 $$$$