39503 -OEChem-04232413263D 92 95 0 1 0 0 0 0 0999 V2000 -1.7815 3.4540 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -0.8194 -0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -0.9421 2.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 2.3225 -1.0148 N 0 0 1 0 0 0 0 0 0 0 0 0 5.1648 -2.8109 0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 4.1746 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 3.4536 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 2.1346 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 4.2541 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 1.4200 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 1.3852 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 3.3880 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -0.6833 0.5097 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6815 -1.5519 -0.7419 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7221 2.0904 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 0.0311 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 4.4370 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 5.5092 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 -0.0166 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 1.4211 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -2.3486 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 -0.6881 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -1.5409 1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 1.5773 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 -0.6920 -2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2751 -1.4959 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 -1.9595 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -3.7728 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -1.1837 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8306 -3.0561 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 -2.1220 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -3.5096 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5562 -2.3317 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -2.5923 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -2.1186 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -1.2402 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8319 -1.4884 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 0.5565 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0729 -2.3636 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -0.2809 -3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 4.8942 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 4.9126 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 0.7840 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 0.8214 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 2.9741 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 4.0328 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 0.0663 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -2.3068 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 4.8980 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 5.0947 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 3.4997 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 5.3513 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 6.2266 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 5.9748 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 1.9966 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0832 -3.0270 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9567 -3.0023 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -1.7746 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -0.9634 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 -1.8665 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -2.4310 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 1.1099 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 2.2641 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 0.1903 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 -1.2699 -2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -0.3428 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2281 -0.8168 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 -0.8724 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 -1.2250 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -2.5592 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4820 -4.4641 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -4.3752 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 -0.4765 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 -0.5924 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3997 -3.7937 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2339 -2.4796 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -1.5428 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5012 -2.7140 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -4.3824 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -3.8939 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5985 -3.0244 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -2.9467 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -3.1469 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -1.7323 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -2.9823 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -1.5362 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8882 -0.8744 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8077 -0.8039 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0603 -2.9685 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9738 -1.7424 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1411 -3.0381 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -1.0254 -3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 36 1 0 0 0 0 3 36 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 13 47 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 2 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 38 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 33 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 30 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 34 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 37 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 35 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 36 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 37 39 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 40 3 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 M END > 39503 > 1.4 > 6 135 61 21 100 129 41 53 112 14 126 23 7 45 76 17 90 20 101 108 65 93 77 139 55 44 95 13 64 1 97 109 96 132 4 54 106 39 12 66 92 71 130 122 119 103 133 74 32 118 128 27 59 15 85 11 28 84 36 24 34 70 113 52 111 120 31 75 62 3 58 102 26 86 10 38 63 19 80 114 127 125 5 123 48 105 124 2 16 78 56 9 134 50 137 82 138 72 37 81 46 49 57 117 89 18 88 107 22 98 8 83 104 116 60 91 121 29 99 136 43 33 35 42 69 67 40 140 115 131 94 47 73 87 30 25 110 51 68 79 > 29 1 -0.36 10 0.41 11 0.03 12 0.27 13 0.14 15 0.08 16 -0.14 19 0.08 2 -0.23 20 -0.15 22 -0.15 24 0.47 27 0.27 28 0.27 3 -0.57 32 0.27 35 0.06 36 0.66 38 -0.2 4 -0.81 40 -0.18 5 -0.81 55 0.15 58 0.15 6 0.42 7 -0.28 8 -0.17 9 0.14 92 0.18 > 15.4 > 15 1 1 acceptor 1 23 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 39 hydrophobe 1 4 cation 1 40 hydrophobe 1 5 cation 3 13 14 21 hydrophobe 3 26 33 37 hydrophobe 3 6 17 18 hydrophobe 6 1 6 7 8 11 15 rings 6 11 15 16 19 20 22 rings 6 4 7 8 9 10 12 rings 6 5 27 28 29 30 31 rings > 40 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00009A4F00000006 > 86.3833 > 76.494 > 10290309 65 17540277740646925872 10411042 1 18410852123371317075 11227688 84 18191034601935418299 11513181 2 17905896877726799670 131258 43 18343015588884842272 14068700 675 18335133142385205770 14340393 91 18334288739626002083 14784336 7 18408328783230894140 15351339 4 18259988180601355368 15876981 60 18119256069291666580 16664035 1 18267298923076956089 16991971 28 18412265029978231287 208703 8 18412825763781081014 21120745 212 18266737978656100752 21792938 131 18410011070217606384 255183 451 18412822491158068323 4112364 45 9511468818534315571 45266715 3 18263648527898797700 6673363 416 18339934749541924294 6700243 42 17700718193502784422 70251023 43 18334849490266245347 > 795.61 22.62 6.61 1.8 46.57 8.12 0.53 -35.91 6.52 -5.1 -1.66 -1.88 -0.41 -2.2 > 1641.856 > 453.6 > 2 5 10 $$$$