68091385 -OEChem-04192413373D 66 69 0 0 0 0 0 0 0999 V2000 -0.9614 -3.2294 1.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -3.8249 -0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 2.0147 0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 0.9857 -0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 0.8491 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 3.0216 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 2.3668 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 1.5520 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 2.6029 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 1.4389 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.5458 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 0.3433 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 2.0467 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 0.1345 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -0.1946 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 1.0883 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 3.4425 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -0.9033 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 0.1944 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 -1.5150 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 0.5511 -3.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 0.3887 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 -2.2288 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -2.5277 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 0.0758 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.3398 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 -0.5767 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 -0.9924 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -1.1108 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -2.8433 2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -4.3559 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 3.6969 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 3.6580 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 3.1493 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 1.7469 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 3.4199 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 3.0267 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 0.9932 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 2.2167 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 2.0553 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 0.8254 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -0.5168 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -0.0052 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 2.1449 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 4.1530 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4092 3.5868 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 3.7167 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -0.6145 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -1.7826 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -0.5328 -3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 1.0030 -3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 0.8078 -3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6648 -0.7002 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 0.6379 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.7242 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.4958 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 -0.2836 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5779 -0.6668 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 -1.4119 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 -1.6191 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -3.7618 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 -2.3562 3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.2382 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -5.3969 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -4.3289 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -3.7978 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 31 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 68091385 > 1 > 2 9 84 36 24 15 119 4 79 75 109 101 160 128 92 30 48 67 20 17 80 106 144 98 150 69 141 83 68 56 114 115 40 143 140 52 154 111 156 50 138 12 23 120 142 19 60 121 47 108 77 100 32 112 1 74 146 44 118 158 162 8 125 14 105 127 161 137 43 147 149 99 6 135 139 7 54 136 31 18 81 87 104 113 95 59 153 37 41 76 35 57 152 94 5 28 25 58 96 38 123 62 133 51 151 93 73 86 26 3 39 55 126 85 53 145 78 148 11 66 13 134 34 102 42 72 132 97 155 117 82 89 124 107 16 27 49 61 33 46 64 157 29 63 122 129 65 88 130 71 131 70 159 90 103 91 10 110 45 116 22 21 163 > 35 1 -0.36 10 0.27 11 0.37 12 0.37 13 -0.33 15 -0.15 16 0.26 17 0.18 18 -0.15 19 0.1 2 -0.36 20 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.28 31 0.28 4 0.05 48 0.15 49 0.15 5 -0.84 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 7 0.18 8 -0.18 9 0.27 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 3 16 21 22 hydrophobe 5 4 8 13 14 15 rings 6 14 15 18 20 23 24 rings 6 19 25 26 27 28 29 rings 6 3 5 9 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040EFDF900000002 > 102.6564 > 50.845 > 10369192 42 13479432547682402112 107951 10 18042704822348905267 11285246 1 18055324037881767503 11513181 2 17840872871860343638 12293681 25 17842536707719902769 12977781 61 17557116691556779450 13690498 29 18191883407774085014 13782708 43 17201944561343068230 14114207 22 17460581533765661546 14251740 79 18407763642031392017 14659021 117 18201434753578573664 14931854 50 18338223869786980325 14950920 106 13686291375281832486 15183329 4 18113618941948607636 15510800 12 17918004854163390638 17627616 140 18123472683130903638 18393751 57 8718536233654700301 19958102 18 18337105653671588756 20775438 99 17266619157405575935 20775530 9 17836660977531268374 21344244 181 18057303176440370647 21781051 124 18260264188232345723 22393880 68 18187077403862682152 22899556 105 18339347613969224879 22956985 138 11306920733120979213 23428019 142 17895201043117274594 23559900 14 18269827769665989744 23572383 38 18272931644299721166 312425 83 17604713420679717620 3383291 50 18343865528500780183 3729539 64 18336259029776495991 392239 28 10735577103806458708 4015057 19 17988920085416129664 4280585 95 18408600358382048504 44062 13 18336548325493117718 484985 159 18271823331857097427 497634 4 15141255376420959515 508706 21 18272099274799678606 563151 248 16916245264567642025 57527585 103 18049197520057453963 58260988 521 17823442477797749777 613672 6 18131630106268269542 70251023 43 17980483682619113466 > 611.28 13.02 4.4 2.4 22.29 3.12 0.17 1.41 9.27 -4.63 -1.12 -0.8 0.68 1.04 > 1303.636 > 343.7 > 2 5 10 $$$$