60158428 -OEChem-04262420583D 81 85 0 1 0 0 0 0 0999 V2000 -2.1442 0.8422 1.1332 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -2.2691 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -1.7614 1.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 0.9651 -1.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 6.0761 1.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 2.0524 -4.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 -3.5695 3.4205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -0.0551 0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 -0.5265 -1.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 0.3135 -3.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -0.0747 0.5462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4576 0.7560 -0.0853 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0001 -0.8254 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.0609 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -0.9806 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 2.1845 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -1.4140 -2.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 0.9051 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 0.1284 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -1.1181 -2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 1.2012 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 3.2491 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 2.4277 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -0.7796 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -0.4852 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 -0.4818 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 4.5568 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 3.7354 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6622 0.8476 -4.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 4.7999 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -1.1679 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -0.8387 3.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -1.3475 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 -0.1344 -5.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7993 -2.2040 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -1.8748 3.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 -2.5577 2.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 -0.9289 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -2.5667 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 6.2527 3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 -1.7295 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6225 -3.3674 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 -2.9487 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -4.2258 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 0.7918 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 -1.8176 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.2706 2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -2.4642 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -1.2409 -3.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 1.1024 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 1.6229 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 -1.3794 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 -1.7345 -3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 2.2488 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 1.0511 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 3.0768 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 1.6307 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -1.8209 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 -0.6258 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 -0.6096 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4493 0.5727 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 5.3820 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 3.8528 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 -0.8933 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 -0.3154 3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8633 -0.8239 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -0.6838 -5.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 0.4077 -6.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4937 -2.6878 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 -2.1452 4.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 0.0179 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -2.9046 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 7.3282 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 5.7833 3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 5.9136 3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1751 -1.4039 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7413 -4.3171 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4469 -3.5722 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0823 -3.5406 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 -4.7296 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8129 -5.0032 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 40 1 0 0 0 0 6 29 2 0 0 0 0 7 37 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 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 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 36 2 0 0 0 0 32 65 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 38 41 1 0 0 0 0 38 71 1 0 0 0 0 39 42 2 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 43 2 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 M END > 60158428 > 1.4 > 1 9 31 19 11 17 18 15 22 29 27 16 28 20 6 3 8 34 21 14 4 24 10 33 7 25 12 32 13 26 5 2 23 30 > 57 1 -0.33 10 -0.66 11 0.29 12 0.44 13 0.06 14 0.57 15 0.57 16 -0.14 17 0.3 18 0.3 19 0.57 2 -0.57 20 0.3 21 0.3 22 -0.15 23 -0.15 24 0.06 25 0.1 26 0.14 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.14 34 0.06 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.57 40 0.28 41 -0.15 42 -0.15 43 -0.15 44 0.28 5 -0.36 56 0.15 57 0.15 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.15 76 0.15 77 0.15 78 0.15 8 -0.42 9 -0.66 > 14 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 11 12 13 15 rings 6 16 22 23 27 28 30 rings 6 25 31 32 35 36 37 rings 6 33 38 39 41 42 43 rings 6 9 10 17 18 20 21 rings > 44 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F1DC00000001 > 159.228 > 55.828 > 10032420 55 17531245101372334019 11115154 58 18198882752678429405 11297750 10 17896608460533047875 11445158 3 18196670694143626263 1200032 147 15503772980129939684 12106331 60 18339646617055331186 12342043 65 18042977660341581795 12440605 4 17693662515692081538 12788726 201 18053370008119220372 13673619 4 17896334660531643659 13782708 43 17823996703913599826 14068700 675 18114763576739925370 14955137 171 18269853019809650648 15021287 119 18060427936012939419 15324884 4 17971174057821671213 16114785 44 17837223575482156992 19319366 153 17395553019254838861 244849 19 18044357534649804257 255183 313 16557923220651799443 3380486 145 17774728545545065084 508180 173 18268405998210264117 9896288 288 17981625770969247218 > 859.19 17.09 6.41 5.13 37.08 13.3 -4.78 -26.63 -4.35 3.02 6.27 -15.13 -1.32 6.78 > 1834.967 > 478.2 > 2 5 10 $$$$