157009852 -OEChem-03252311563D 74 78 0 1 0 0 0 0 0999 V2000 -2.6354 1.3382 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 0.4376 0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 0.3296 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -1.1040 -0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 5.1116 -0.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 4.7443 1.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 1.0681 -2.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 2.7295 0.7959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 2.8100 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 0.0768 0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 2.2042 0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 1.8952 1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -2.9289 0.3035 O 0 3 0 0 0 0 0 0 0 0 0 0 3.1489 -5.3901 1.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -1.7259 -2.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0818 -1.8441 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 3.9107 -0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7305 3.7369 0.5600 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5808 1.2900 -1.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7925 2.2833 -0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1645 2.7421 -1.1499 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7608 -0.0579 -0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8092 2.3424 1.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5136 1.6389 0.2684 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3561 1.4027 -0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4536 -0.5658 0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1581 2.0858 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 2.5599 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -2.1214 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.8050 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.9358 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -0.8827 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -1.7861 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -2.9917 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -3.2361 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -4.1915 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -4.2800 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -1.7998 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -1.7554 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -1.8596 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -1.7707 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 -1.8748 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7226 -1.8304 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 4.0353 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 3.9073 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 1.7045 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 3.1643 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 2.8058 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1404 -0.7973 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 2.2234 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 1.3831 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 1.3123 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -1.3290 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 2.8019 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 1.0709 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 3.4938 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 2.7876 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 5.0364 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 4.5842 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 1.9263 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 3.1569 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 2.7439 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -0.8103 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -0.0544 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 2.0215 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 2.5084 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -3.4078 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 -4.9715 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 -1.7140 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -1.8928 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -6.0071 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 -1.9197 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2304 -1.6865 -3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3363 -1.8861 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 18 1 0 0 0 0 6 59 1 0 0 0 0 7 19 1 0 0 0 0 7 60 1 0 0 0 0 8 20 1 0 0 0 0 8 61 1 0 0 0 0 9 21 1 0 0 0 0 9 62 1 0 0 0 0 10 22 1 0 0 0 0 10 63 1 0 0 0 0 11 27 1 0 0 0 0 11 65 1 0 0 0 0 12 28 1 0 0 0 0 12 66 1 0 0 0 0 13 33 1 0 0 0 0 13 34 2 0 0 0 0 14 37 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 73 1 0 0 0 0 16 43 1 0 0 0 0 16 74 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 35 2 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 64 1 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 M CHG 1 13 1 M END > 157009852 > 1.2 > 2 98 61 59 99 38 78 47 22 97 12 106 68 95 32 52 30 83 16 67 13 56 94 49 44 70 96 37 23 63 86 26 76 73 10 87 41 57 27 31 64 101 105 29 24 35 74 14 39 51 62 55 15 65 18 8 34 80 93 9 103 28 89 90 46 11 19 71 20 60 77 50 42 88 72 85 36 84 6 21 33 45 100 17 82 3 104 66 102 58 4 69 43 7 40 5 81 53 79 25 75 1 54 92 91 48 > 60 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.86 14 -0.53 15 -0.53 16 -0.53 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.56 26 0.56 27 0.28 28 0.28 29 0.08 3 -0.36 30 0.08 31 0.01 32 -0.15 33 0.88 34 0.92 35 -0.15 36 -0.14 37 0.08 38 0.03 39 -0.15 4 -0.36 40 -0.15 41 0.08 42 -0.15 43 0.08 5 -0.68 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.15 65 0.4 66 0.4 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.15 73 0.45 74 0.45 8 -0.68 9 -0.68 > 9.4 > 28 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 21 23 25 rings 6 13 30 31 32 33 34 rings 6 2 19 20 22 24 26 rings 6 29 31 34 35 36 37 rings 6 38 39 40 41 42 43 rings > 43 > 9 > 1 > 0 > 0 > 0 > 1 > -1 > 095BC7BC00000002 > 136.0022 > 142.277 > 10006869 2 18411974746260700783 10190108 129 18338812190354838195 10258939 38 16443611493832695647 10581848 31 18046913963619637815 10675989 125 18268142248499818768 1100329 8 17761486989862857770 11136131 41 18260822654177126490 11513181 2 18131079181749147879 12107698 1 17846218903710619868 12440605 4 18338803286898131401 12788726 201 18409726296209717768 13140716 1 18049721819748228762 1361 2 18265334095549583224 13617811 41 18263923400740569693 13911987 19 18188773988484682847 140371 6 18260840340308943423 14068700 675 18200873010848325493 14394314 77 18122345941236248261 14400156 260 18125190232885409217 144659 178 17978517755849319785 14725015 67 18341039818303591040 14784336 7 17911233142278093703 14840074 17 18130507551988444583 14955137 171 18049165763549243939 15276724 80 18339923711180567839 15320467 1 18338518650604223552 15484559 13 16971944096752914029 15968369 153 17988349447059518561 16664035 1 18196373844012872321 19319366 153 18339646633960399836 20764821 26 18411133598247703664 22223350 30 17908683052363693266 24771293 8 18127405876519392212 392239 28 18411708668540889865 469060 322 18333740117003251569 4918855 1 18060142050384248027 6004065 56 18121779693359970615 6371009 1 18336252523212181286 > 791.01 13.82 6.8 1.57 1.17 1.25 -0.28 -1.09 -0.55 -0.62 1.97 -0.72 0.48 -2.15 > 1716.3 > 426.3 > 2 5 10 $$$$