60186987 -OEChem-05072413193D 71 76 0 1 0 0 0 0 0999 V2000 -7.0312 -3.5190 2.5685 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8734 -2.3390 2.9655 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 0.8603 -1.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -3.4485 -0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -0.4559 -2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 6.4857 1.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -1.1891 -1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -0.9084 -1.4979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 2.3150 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 -1.5378 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 0.1872 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 -0.8967 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 1.3124 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -0.4257 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 0.6929 -2.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 1.1571 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2461 -0.0598 -0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6899 -1.4412 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -0.3700 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 2.6188 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 3.2227 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 0.1427 -2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.4926 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 3.3522 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -0.9254 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 4.5181 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 4.6482 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -2.7609 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 5.2228 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 -2.6189 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 -3.1592 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7921 -1.2370 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 -2.8746 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 -3.4150 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -3.2726 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 7.0184 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 -1.9501 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 -0.2276 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4570 -1.6538 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8243 0.0687 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2567 -0.6444 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -0.5416 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -1.8221 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.8948 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 0.3792 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 1.5546 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 1.0459 -3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 -0.2646 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 -2.3594 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -1.7151 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 0.0646 -3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -1.2119 -3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 2.4736 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 0.6962 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 -0.8187 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 2.9266 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 4.9037 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 5.2034 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 0.9725 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -2.2728 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -2.3083 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -3.2745 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -2.7637 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 -3.7251 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 8.0305 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 6.4457 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 7.1130 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -2.7390 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 0.3784 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4451 0.8587 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2156 -0.4131 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 39 1 0 0 0 0 3 22 1 0 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 25 2 0 0 0 0 6 29 1 0 0 0 0 6 36 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 53 1 0 0 0 0 10 25 1 0 0 0 0 10 32 1 0 0 0 0 10 60 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 11 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 31 34 2 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > 60186987 > 1 > 1 139 69 81 61 41 107 129 87 90 64 27 37 78 82 44 39 57 112 85 127 66 54 133 15 74 125 75 118 117 83 138 80 52 65 45 11 105 76 92 29 98 113 17 97 20 14 128 93 136 123 131 72 28 36 88 91 18 55 19 32 8 58 134 100 110 9 71 89 21 46 25 86 23 122 132 70 124 53 103 31 6 73 95 135 22 104 16 96 3 59 130 101 50 108 109 42 84 38 49 115 62 68 126 121 79 51 116 77 10 99 63 40 35 102 60 137 120 111 94 34 56 43 24 106 13 47 33 26 48 5 114 30 67 12 2 4 119 7 > 52 1 -0.19 10 -0.55 11 0.18 12 0.3 13 -0.18 16 -0.33 17 0.48 18 0.3 19 0.3 2 -0.19 21 -0.15 22 0.28 23 0.54 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 0.09 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 0.19 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 5 -0.57 53 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.36 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.66 9 0.03 > 8.6 > 14 1 10 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 9 13 16 20 21 rings 6 20 21 24 26 27 29 rings 6 28 30 31 33 34 35 rings 6 32 37 38 39 40 41 rings 6 7 11 12 13 16 17 rings 6 8 11 14 15 18 19 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396616B00000001 > 123.078 > 71.226 > 10074138 170 18195816167155358785 11136131 41 17476922823696755937 11297750 10 18189609626808071221 11399510 152 18269538491656784490 11456790 92 18043270092608611947 11621639 307 13398615144654605738 12106331 60 18341901779558890708 12788726 201 18196364828284914229 14068700 686 18059011671264586710 15684970 41 18268136742230705347 16096371 109 16682327205994711744 16114785 44 17983582905672122465 18393751 57 17619073828206835240 18603816 31 14634875227856098810 19315092 285 18113622326525177652 21639891 77 18408039620051623389 21796203 349 18194140717957224211 22956985 138 17904477759489211135 2747138 104 18343023285845901828 3418910 222 18409456912532115260 376196 1 17123671259409444572 5171179 24 18195810889705727263 58083652 198 18268144434727960167 6376802 137 18261398870471849562 6697151 62 18268709597043258687 9555976 147 18265044740209588058 9896288 288 18267871579645253794 9961470 85 17906735795659071054 > 785.81 18.03 8 2.43 37.01 18.11 0.22 -24.14 12 -12.39 6.73 0.33 -1.28 0.57 > 1731.344 > 423.7 > 2 5 10 $$$$