21103176 -OEChem-04242413103D 81 87 0 0 0 0 0 0 0999 V2000 -5.9490 0.1574 2.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5174 2.4915 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -2.0371 -0.6311 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 0.0902 0.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0716 1.1408 2.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -1.9363 0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 0.7458 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3703 0.6869 -0.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 -0.6437 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 -2.0494 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8091 0.1036 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -2.7948 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 -0.7129 -1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 -2.7853 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3120 0.5888 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9003 0.4228 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9169 1.2329 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -2.3063 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9227 0.5210 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1509 1.8369 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -2.0694 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -2.0992 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1772 1.1271 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7845 1.7778 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -1.6252 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -1.6551 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.4181 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -0.9575 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 0.3646 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -1.5760 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 -0.2177 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 1.4513 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 -0.8608 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 0.1190 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -2.5473 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9064 -0.4716 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 -2.1997 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 1.9904 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 1.9620 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8261 -0.3280 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 3.0401 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 3.0118 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 3.5507 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7564 2.0175 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1536 2.8608 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5411 -0.7488 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 -2.6177 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 -2.0134 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 0.3328 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 1.0684 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -2.9905 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 -3.7675 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -0.1443 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0882 -0.8051 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -3.8454 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 -2.7577 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2707 1.5263 3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4731 0.0264 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6158 2.3362 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -2.2355 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.2802 -3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6948 1.0978 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7601 2.2395 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 -1.4479 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -1.4989 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8287 1.1706 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 -3.6015 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8927 0.4701 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3358 -1.2153 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -2.9827 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8741 -1.2682 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8397 -0.0802 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 1.6040 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 1.5535 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 3.4596 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 3.4095 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7353 0.4045 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 4.3678 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6358 2.6233 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3045 3.9197 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0795 2.6693 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 44 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 6 30 1 0 0 0 0 7 29 2 0 0 0 0 7 31 1 0 0 0 0 8 40 1 0 0 0 0 8 44 1 0 0 0 0 8 77 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 18 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 22 26 2 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 34 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 40 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 41 1 0 0 0 0 38 73 1 0 0 0 0 39 42 2 0 0 0 0 39 74 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 M END > 21103176 > 1.2 > 1 166 61 87 90 146 62 163 119 106 117 72 37 169 91 68 156 143 69 100 160 134 49 170 121 82 139 168 78 140 153 70 126 155 164 162 31 47 110 103 48 42 7 111 71 133 74 167 151 165 19 57 127 159 135 118 41 3 130 59 39 152 147 120 79 77 161 115 131 108 66 150 104 14 25 44 83 107 4 51 13 94 67 109 6 158 142 112 84 46 154 38 40 144 128 27 157 125 58 114 54 11 92 98 138 34 65 93 122 45 15 116 30 33 55 145 97 89 56 132 17 50 88 35 96 136 137 124 148 5 16 73 28 36 141 21 76 149 60 22 129 102 52 24 64 95 113 86 53 23 81 85 2 26 20 43 63 12 10 8 99 101 123 75 32 80 9 105 18 29 > 59 1 -0.57 12 0.27 13 0.27 14 0.41 15 0.12 16 0.69 17 0.12 18 -0.14 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 28 0.31 29 0.31 3 -0.81 30 0.31 31 0.31 33 -0.14 34 -0.15 35 -0.15 36 0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.48 40 0.3 41 -0.15 42 -0.15 43 -0.15 44 0.57 45 0.06 5 -0.55 57 0.37 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.62 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.37 78 0.15 8 -0.73 9 0.3 > 10.2 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 4 5 15 16 17 rings 6 15 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 9 10 11 12 13 rings 6 30 31 33 34 35 37 rings 6 32 38 39 41 42 43 rings 6 6 7 28 29 30 31 rings > 45 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0142024800000001 > 135.0065 > 71.193 > 11050421 43 17969499313220213373 11181472 205 18131074827543683602 11456790 92 18260833709237855635 12013929 112 17346328115801843942 12144603 126 18411140247136801920 13530399 1 18337674217622629980 13553643 46 18261389998093406317 13560911 23 18338225081337919275 13947947 19 18343021112297057837 14395042 24 18408878547877686880 14395042 70 16516550917264826844 15274700 256 12396300379459996662 15890870 6 18343017783971943391 16087824 20 18412824664290363269 21133410 90 17274530018834226089 22149856 69 18343014498823304178 24771293 8 17917431983062043353 24893992 56 18260830406814439771 3552219 110 17967812739676168236 > 884.45 39.15 3.71 1.71 15.1 1.08 -0.11 20.87 -8.35 -2.67 1.15 1.44 0.18 -3.69 > 1959.36 > 469.5 > 2 5 10 $$$$