44493933 -OEChem-04232418223D 82 86 0 1 0 0 0 0 0999 V2000 0.4533 0.9332 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 4.5690 -1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.4934 2.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -2.5074 6.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 -0.6005 -6.4137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 3.3948 -0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.1983 0.2240 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2352 -0.2475 -4.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -5.2142 -5.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 1.0841 -0.2898 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7748 0.3031 -1.4817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6163 2.5744 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -1.1348 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 3.9230 0.8402 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7134 0.4634 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 3.7545 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 1.7200 -2.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 3.1105 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.4610 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 5.4432 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -2.5462 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.7985 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 1.1365 -4.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 3.9220 -3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -2.5363 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.9475 -5.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 3.3368 -5.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -3.2727 2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -1.7903 3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -1.0120 -5.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 -3.2633 4.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8407 -1.7808 4.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -2.5173 5.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 -2.4707 -5.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -3.3778 -5.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.9338 -4.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -1.2863 7.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 -4.7267 -5.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -4.3026 -4.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.1760 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 -1.1668 8.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 1.0539 7.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 0.0630 8.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 1.1732 8.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 1.0713 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.2682 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 3.0135 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 2.6739 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -1.5979 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -1.7109 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 3.5462 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -0.5855 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1131 0.9972 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 0.5184 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 2.4269 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 4.0864 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 5.9333 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 5.8286 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 5.7728 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -2.9796 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -3.2319 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -0.9101 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -1.3923 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 0.2588 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 5.0054 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 1.5471 -6.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 3.9654 -6.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -0.7477 -3.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 3.1799 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -3.8573 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -1.2198 2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -3.8382 4.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -1.2101 4.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -3.0591 -6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -2.2768 -4.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -5.4750 -6.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -4.7148 -4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -0.2457 5.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -2.0283 8.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.9173 6.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 0.1561 9.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 2.1305 8.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44493933 > 1.2 > 1 11 48 9 30 38 77 63 22 31 17 25 42 55 75 24 36 14 49 32 41 5 81 61 58 35 56 66 51 72 82 50 28 67 65 68 8 46 73 29 7 3 26 60 78 16 74 43 21 70 57 2 23 76 20 37 40 80 54 10 71 47 52 18 27 79 12 59 64 53 69 44 33 15 6 34 45 13 39 19 62 4 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6EC6D00000001 > 166.7683 > 65.975 > 10290309 65 15033910923842683396 10462674 296 14517953372013627254 11227688 84 15020386132415791422 117089 54 15667785106789561471 12522641 126 15231217452434270638 12857493 111 15667223247810352711 13347071 3 15744065955086131794 14294032 229 15172384805704443458 14659021 117 15740968523610076559 15001296 14 15743783238832471408 15361156 5 14890065343706746364 16628084 112 15521982194340587920 18393751 57 15755619421534348685 18608769 82 15601916633686910883 19304144 158 15316780278813282818 19611394 137 16025827805890585755 20028762 73 15086837440922757726 21779490 94 14381160953221841457 3552219 110 16037935782601762019 437795 163 15885929270333436256 4625314 4 15749132401477419578 5265222 85 15463153760677629397 550186 72 15674256767800873096 68570916 9 15455549555582581411 > 856.23 20.91 7.94 1.35 34.9 2.3 0.36 -15.07 1.42 -10.52 -1.81 0.12 0.04 0.13 > 1848.828 > 464.5 > 2 5 10 $$$$