69762624 -OEChem-04182421143D 54 57 0 0 0 0 0 0 0999 V2000 1.6205 1.7071 0.1291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 -2.7905 1.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -0.9508 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -1.6052 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -0.3341 1.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 2.3675 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 3.6641 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 2.5923 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 4.5278 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 3.4546 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 4.7675 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 1.3553 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -0.0945 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -2.3348 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -3.1057 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -2.9541 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -4.4959 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -2.4891 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -4.3444 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -5.1154 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -0.8849 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 0.6618 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -0.0417 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 0.4834 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 -0.9946 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 1.5234 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 1.1823 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 2.2100 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 2.0388 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.9443 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 3.4491 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 4.2494 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.0922 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 1.6386 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 5.4937 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 4.0805 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 2.9025 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 3.6643 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 5.3773 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 5.3388 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 -0.2189 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -0.3101 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -0.5169 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -2.3958 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -5.1095 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -4.8273 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -6.1978 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -1.4564 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 0.0726 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 -1.6171 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 1.6644 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 1.0656 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 2.8748 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1319 2.5705 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 43 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 24 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 69762624 > 1 > 1 109 40 126 53 39 87 91 25 69 85 15 105 119 123 90 42 55 20 63 121 59 112 54 79 80 101 31 82 43 113 52 84 68 58 110 100 62 51 37 93 76 116 67 23 130 102 78 73 120 92 9 46 124 98 10 28 104 107 115 66 89 56 86 111 61 5 83 29 30 77 106 12 4 128 64 94 33 7 65 34 17 50 2 99 75 97 3 26 103 60 27 44 127 122 21 35 70 74 88 81 114 14 45 48 47 11 38 19 22 36 16 125 72 8 18 118 49 13 108 24 129 57 95 32 6 71 96 117 41 > 35 1 -0.57 12 0.45 13 0.43 14 0.1 15 0.09 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.12 23 -0.15 24 0.31 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.87 4 -0.55 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.06 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 14 15 16 17 19 20 rings 6 22 24 26 27 28 29 rings 6 5 21 22 23 24 25 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 33 > 04287E4000000001 > 87.8804 > 50.779 > 10256941 240 17765977777455104632 10675989 125 18342174444973037057 10815517 723 16832077429769346761 10838868 217 18265030558043447232 10937287 8 18268146642066557830 11059845 2 17908117109525630672 12107183 9 18192693765688270216 12166972 35 17913763925929461499 12769317 202 18411979161049023057 12788726 201 16822765640097695643 12925494 130 18262237695656878453 13590594 115 17762908662291255818 138480 1 18194688072852225358 13944108 23 18262808337273923428 14068700 686 18193003831819346387 15081414 286 18267868272552032470 15082195 135 18268408223435521719 15198563 99 17620492216324694974 15264996 163 17255689590413109373 15274700 34 17171240926575614111 15326921 28 17838321236359168016 16988056 13 18266454296277105324 16992779 147 18271264737248759513 1768 85 18336838519981205705 19246450 95 18194943336413929152 21860390 5 18269838623079657814 22122407 14 18053961567398778073 221357 26 17901951833820901559 23559900 14 18264770944291965635 25019877 29 16404827517996003574 376196 1 18336263539223255106 4015057 19 18119814612825400339 4371632 12 18189032292977741525 44317340 157 18339638946311896613 508706 21 17622448668037468284 550186 72 16321743033570210088 57124632 79 18411138052076113394 58902169 19 17841693138274351053 6371009 1 17978210983451912980 6371380 46 18341334496300303132 653340 110 17690843788695464372 7399639 24 18120390996983336883 9777508 108 17836082647716918620 9981440 41 18194679491222835802 > 570.12 12.26 7.95 1.35 17.85 2.33 0.18 -12.89 -0.76 -14.18 0.13 0.66 -0.48 2.73 > 1238.165 > 306.7 > 2 5 10 $$$$