72677355 -OEChem-04252400083D 77 81 0 1 0 0 0 0 0999 V2000 -5.0326 -1.4174 1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 -3.9961 0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 5.7129 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 0.0338 0.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -2.1318 0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 0.9456 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -5.2786 -1.2523 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 -0.0662 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -0.2219 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 0.6715 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -1.4739 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 0.6821 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -0.7695 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 0.0657 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 0.0320 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -1.4256 0.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2489 -0.4766 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 -0.0244 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 2.0521 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 2.1848 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 1.5069 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 -0.6530 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -1.6989 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 -3.3858 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2972 1.9824 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5859 -0.1738 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 1.3488 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 3.1973 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 3.3981 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -4.0005 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 4.4170 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 4.5149 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -6.1854 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 -5.1146 -2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 5.7480 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 0.7537 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.8699 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 0.6768 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 1.7246 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -2.1344 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -1.3705 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -0.7499 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.8222 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 -0.9354 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 0.6948 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 -1.7631 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -1.5709 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 -0.0934 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -0.3685 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 0.7380 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3264 1.9525 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 1.8893 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9800 -0.4015 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 -1.7461 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 -1.0878 2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 -2.7535 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 3.0739 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 1.7314 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -0.5503 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 -0.5925 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3385 1.6583 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 1.7157 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 3.1504 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 3.4058 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -3.3475 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 -4.1321 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 5.2919 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -1.6025 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 -6.3720 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -5.7821 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -7.1591 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -6.0834 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -4.7117 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -4.4555 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 6.7766 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 5.5110 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 5.1126 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 68 1 0 0 0 0 2 24 2 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 50 1 0 0 0 0 7 30 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 72677355 > 1 > 1 67 97 74 59 81 108 56 94 75 23 109 98 17 33 43 7 85 82 18 117 46 16 73 49 14 65 68 93 37 15 118 24 113 5 90 86 104 76 44 80 9 107 101 110 78 2 57 30 3 62 91 77 47 31 79 116 106 39 63 52 115 87 11 45 96 25 69 111 20 26 100 29 19 112 51 92 21 8 72 50 4 54 84 40 88 10 53 61 71 38 103 32 55 28 35 34 41 60 64 27 114 42 13 99 12 6 95 83 89 70 58 36 48 102 22 105 66 > 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 20 -0.15 23 0.28 24 0.57 28 -0.15 29 -0.15 3 -0.36 30 0.33 31 -0.15 32 0.08 33 0.27 34 0.27 35 0.28 4 -0.81 5 -0.66 50 0.27 6 0.03 63 0.15 64 0.15 67 0.15 68 0.4 7 -0.81 8 0.18 > 9.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 12 15 19 20 rings 6 18 21 22 25 26 27 rings 6 19 20 28 29 31 32 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F7EB00000001 > 84.1967 > 66.148 > 10290309 65 18268718199013055978 10411042 1 18117848909293777531 10940486 97 18054800743366793843 11049842 53 17835503943823112178 11297010 23 17688014324154001380 11315621 246 18199475531564180262 11477941 20 18122909995660714812 11513181 2 18267300937447266350 11763715 3 18048323533278464998 12788726 201 18259980504882783488 13540713 4 17613452043461858257 13690498 29 18197782300784831702 13757389 114 18411704313523082013 14114206 34 17751342092051702506 14114211 68 17838046014623004313 14790565 3 17902230014147005656 14955137 171 17972330778429622035 15064981 113 18194947566492075998 15198563 99 18267581506117461814 15230672 131 18192152591288175834 15276724 80 18334866025769047992 15297060 5 18196935470356867136 15361156 5 18191600842382128454 15439362 3 17615968811859303476 15444296 8 18269555116350924606 15705408 1 17472130056273102309 15775530 1 17906180555836727427 15876981 60 18189621721082529628 15878777 1 17466173817101995315 16087824 20 18408603674534131187 16988056 13 16533968998420761604 19304144 158 18270960272076925320 20101258 96 18118412979558449482 21133410 127 17248086511079503580 21781055 127 17769085749261498792 21796203 349 17684407161885452323 23576562 1 17975685414766854359 24771750 20 17907015080122982047 25019877 29 18339932502419818165 255183 451 17693937805504871086 376196 1 17900540073369017921 4409770 3 18410289203366557147 44249763 50 18342165701279023504 5080951 261 17560785668055735230 5219985 13 18191581952477800164 5265222 85 18411419492851289320 531348 171 18409733937684966434 6058803 2 18114727275724222274 6700243 42 17768849603448355228 6898599 12 18335139774358406612 7808743 9 18188489047733387384 > 682.75 13.62 8.87 1.64 36.53 2.34 -0.13 -7.33 3.55 -18.82 7.39 -0.45 1.25 0.21 > 1450.65 > 379.5 > 2 5 10 $$$$