70115803 -OEChem-04192420563D 46 50 0 0 0 0 0 0 0999 V2000 2.0994 2.7492 -0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 1.2143 0.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.0199 -0.8451 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 -2.2226 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -2.6159 -0.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 3.4945 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 3.3629 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 2.4658 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 0.6590 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 1.6046 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 2.0732 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -0.6561 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -0.1481 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -0.2871 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.9818 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 1.3221 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 2.0290 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 0.8249 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -1.2614 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 0.0127 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 -1.5286 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.6479 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 -2.4531 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -1.2037 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -1.7457 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -2.9238 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -3.1563 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 3.4523 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 4.4941 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 3.4192 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 4.2156 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 3.6416 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 2.0750 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 2.8954 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 0.7796 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.2257 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -1.4339 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -3.3439 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -0.4657 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 -0.9344 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -2.1678 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -1.5709 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -2.7769 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -1.0876 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -3.7109 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -4.1372 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 4 27 2 0 0 0 0 5 21 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 70115803 > 0.6 > 1 55 10 13 20 56 18 19 8 31 45 46 21 70 60 24 29 23 2 71 15 33 22 28 25 40 72 30 74 62 12 3 64 11 36 42 73 27 5 57 39 61 37 48 35 26 66 38 7 68 9 59 50 63 16 44 65 76 14 4 52 58 6 67 69 41 34 49 54 43 32 47 75 17 53 51 > 34 1 0.03 10 -0.15 11 0.17 13 0.31 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 0.17 22 -0.15 23 0.16 24 0.14 25 0.14 26 -0.15 27 0.16 3 -0.62 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 45 0.15 46 0.15 5 -0.62 6 0.18 7 0.14 8 0.01 9 0.23 > 3 > 10 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 1 2 8 cation 5 1 2 8 9 10 rings 6 3 11 13 14 17 18 rings 6 4 12 15 22 26 27 rings 6 5 13 14 19 21 23 rings 6 9 10 12 15 16 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 66 > 042DE1DB00000001 > 68.9728 > 50.913 > 10616163 171 18339644430098708590 10721379 63 16331260269155118791 12553582 1 18339915021491160623 12633257 1 18269564832104985091 13140716 1 18270112414148709920 13726171 33 17986981612104237320 14279260 333 17610343741033284370 150020 26 17559116467243894854 15403338 16 18334572417800129471 15537594 2 18340498862181327477 16110190 28 18271246023869807104 16728300 4 17031622336760770347 17349148 13 17968088704114723536 17492 89 18336548192739664618 17809404 112 17907534238505483015 17909252 39 18342183224603081850 19930381 70 18119809372511690219 20291156 8 18412260644673618988 20764821 26 17686622746292043842 20775530 9 18335695040024179587 21133410 38 16755525608246123347 21634736 98 18263646165444771002 23379529 103 18053954944195099838 235170 7 16660639678507064414 23598288 3 18267861692334938293 2818148 4 18411702092687334163 3737641 26 18336554883971163874 44880168 125 17346325842878492782 463206 1 18265338489322063642 7097593 13 18413103987345618157 86090 222 17243023612114755859 > 530.74 9.46 4.37 1.41 0.38 1.06 -0.5 -5.55 1.24 0.35 0.65 -0.63 -0.75 -1.41 > 1201.11 > 274.7 > 2 5 10 $$$$