49786905 -OEChem-05062401243D 58 62 0 0 0 0 0 0 0999 V2000 0.8262 -0.2780 0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 2.5985 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2274 1.7545 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 2.1678 0.8411 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 3.0910 0.4741 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 2.4423 -0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 2.2686 1.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 2.0868 -1.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.9057 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 1.1030 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -0.3275 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 2.5731 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 0.0811 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 -1.3116 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 -2.3844 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -3.4447 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.3253 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 2.4873 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -2.3543 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5979 -3.4146 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 -0.7950 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 -0.0409 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 -2.4144 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -4.5036 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -1.7932 -1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1223 -1.0389 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 -3.4744 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 -4.5170 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7249 -1.9152 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 2.1312 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 1.9144 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 2.2089 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 1.7838 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 1.8769 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2954 1.8580 -2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -0.3399 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -1.2136 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 3.6117 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 1.9475 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.5092 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -2.4109 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -4.2196 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -0.7135 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 0.6329 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -1.6090 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -5.3292 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 2.2013 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 -2.4747 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -1.1342 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -3.4851 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -5.3419 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -2.6923 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 1.8450 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 2.3730 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 1.6145 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 2.8436 -2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 1.0617 -2.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3418 1.7394 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 18 2 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 30 1 0 0 0 0 7 47 1 0 0 0 0 8 32 1 0 0 0 0 8 34 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 49786905 > 1.4 > 1 62 48 7 64 32 57 42 83 90 36 22 63 56 55 17 59 79 93 89 16 52 65 24 12 34 75 46 26 73 70 39 21 41 66 92 72 10 28 88 49 58 91 77 61 25 82 71 29 11 18 51 13 84 87 45 37 6 20 27 5 81 19 94 3 78 60 15 33 47 30 8 76 35 14 80 69 31 86 54 43 74 4 85 23 53 2 44 67 68 40 9 50 38 > 49 1 -0.36 10 0.17 11 0.46 12 0.32 13 0.05 14 0.08 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.12 31 -0.15 32 0.16 33 -0.15 34 0.39 35 0.28 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.23 7 -0.55 8 -0.62 9 -0.33 > 9 > 8 1 1 acceptor 1 2 acceptor 1 7 donor 5 4 5 6 9 10 rings 6 13 21 22 25 26 29 rings 6 14 15 16 17 19 20 rings 6 15 16 23 24 27 28 rings 6 8 30 31 32 33 34 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7B01900000001 > 105.3958 > 40.625 > 10050765 1 18339363080425753112 10119406 146 17984999098276443910 10190108 129 18115606945013748923 10864689 126 18337104541264950957 1100329 8 18265318530746286883 11991303 11 17968389982468496627 12422481 6 18056223468600639939 12788726 201 17975402826570142187 13911987 19 18190453871149421781 140371 6 17685781624197134672 14866123 147 18411142437037620107 14931854 50 18268406037571195727 15276724 80 18194971965789937595 15392192 29 17843710797713713964 16067689 391 18131348596695282575 17138139 8 17770182181819547349 17627616 140 18119526540130277915 17909252 39 17908428300546949584 19301676 85 17981620260242474198 19311894 1 18341619204437536209 19958102 18 18266466399848412478 20775438 99 18057013952471680340 21279426 13 18411980273624608508 21307412 95 18128274302565726638 21583282 1 17531534153140742206 21703447 108 18268987777848333146 22440779 20 16666320967348154026 23559900 14 18272367590545571032 23576562 1 18114468950067706492 244849 19 17560223851682815848 3383291 50 18341055133445150115 340366 18 18187096052748266972 4058900 60 18192711138567426117 513202 73 18189632698861117915 59755656 520 18335135354551715903 > 677.77 15.4 5.84 1.55 14.55 4.64 0.49 -0.57 8.05 -7.7 -1.14 -0.88 -0.23 2.64 > 1495.326 > 363.7 > 2 5 10 $$$$