24820042 -OEChem-04192406093D 53 55 0 0 0 0 0 0 0999 V2000 3.0320 4.3383 -0.0255 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 2.8449 -0.0039 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 2.9397 1.6333 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 2.1393 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 -0.1402 2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 0.2450 1.9716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 1.3192 -0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -2.1758 1.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 0.0320 -2.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -1.1080 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 0.4106 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 1.0004 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 0.5622 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 1.2495 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -1.0601 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2679 0.8132 3.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 -0.3334 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.4969 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 2.1432 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 2.0730 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 0.2855 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 1.1092 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 -3.6657 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -1.6450 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -3.1306 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 -0.8947 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 0.2154 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -3.9826 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 -1.9619 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -0.6847 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 3.0291 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 -3.4699 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -1.6518 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 -1.6459 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 2.0725 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 0.2031 3.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 1.8401 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 0.8094 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 -0.4826 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 2.8954 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -2.8556 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -0.4570 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 1.0365 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -4.3375 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -0.7254 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -1.4787 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -0.5411 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 -4.8948 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -1.2904 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -1.1016 -3.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -3.0248 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 -3.0988 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -4.5540 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 12 2 0 0 0 0 5 15 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 30 2 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 26 2 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 29 2 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 24820042 > 1.4 > 1 76 65 37 18 16 64 59 53 63 77 102 27 47 33 70 24 79 105 85 31 34 15 29 62 87 3 54 94 113 75 8 116 20 52 121 71 57 45 115 21 110 14 107 86 2 68 61 44 103 101 23 119 49 46 120 112 109 32 42 92 12 55 84 72 83 104 26 13 73 95 43 82 58 118 93 25 97 6 106 74 41 36 89 10 7 17 108 19 99 69 60 67 90 66 28 11 91 51 5 117 96 40 88 35 22 4 122 111 30 38 100 9 50 98 48 78 56 81 39 114 80 > 45 1 -0.34 10 0.36 11 0.09 12 0.54 13 0.41 14 0.1 15 0.57 16 0.3 17 -0.15 18 0.12 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.16 31 1.16 32 0.14 35 0.4 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.66 7 -0.6 8 -0.55 9 -0.62 > 9 > 9 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 6 14 19 20 21 22 27 rings 6 18 23 24 25 28 29 rings 6 9 11 13 17 26 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017AB94A00000001 > 102.8648 > 45.671 > 11763715 3 17274235319843205019 12128747 34 17608676933013228689 12156800 1 16824975100229402203 12160290 23 17322971400113554614 12422481 6 17968092049904660264 12655364 131 18201710804755167256 12788726 201 17253140926980667090 13149001 5 17604431782399076003 13165053 68 18412263978660328723 133893 2 18336817628579613911 13583140 156 18269296628503840057 13642711 20 17411601885614450427 13726171 33 14563672959333330119 14251757 17 16951418606637495614 14747281 78 16882409932868746565 14955137 171 18051142393013158367 17357779 13 17899141520523013266 17974551 9 17755331996932945465 17980427 26 18198369375078703896 22182313 1 17458349649809760187 23419403 2 17967824811868978458 238 59 18260255374168371319 3027735 51 17904474460891738855 35225 105 17546148066890352912 4112364 45 18056497066792173537 469060 322 17981299228468831994 508706 21 16660365883401467983 6287921 2 18198599121363832530 70251023 43 18192131729987571007 9862522 239 17752198654653754026 > 605.06 8.5 4.69 2.69 1.67 1.14 -0.25 -0.72 0.73 -8.65 -0.61 3.69 -0.13 -0.47 > 1304.532 > 333.8 > 2 5 10 $$$$