70679922 -OEChem-04252406573D 81 86 0 1 0 0 0 0 0999 V2000 -1.9192 0.1281 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 0.1179 -1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 -2.1092 -1.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 0.6918 -0.9248 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -0.1211 0.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -3.2400 1.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 2.0603 1.9167 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -1.6731 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 -2.1171 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 -2.7345 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -3.4807 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 -0.2079 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -2.0036 -0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0043 -2.9726 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -0.5593 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 2.1257 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -2.9268 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 2.7968 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -2.2825 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -3.5064 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 1.2063 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -2.4941 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 2.3254 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -1.5371 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 1.2744 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0454 1.4158 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6619 -1.9957 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 2.7039 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 2.6734 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 -1.0324 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 1.2668 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0854 -1.2594 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4744 0.7029 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 2.7319 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8758 0.4371 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5942 -0.1309 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2826 -0.2603 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 2.5221 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 2.9962 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4366 2.5765 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 3.0506 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 2.8407 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -1.5803 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -2.1438 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -3.3308 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 -2.3571 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -4.2158 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 -3.9556 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -1.6373 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -2.2379 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -3.9998 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -2.7554 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 0.3379 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 2.3684 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 2.5020 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 3.8830 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 2.6161 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -0.7442 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -4.0834 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9569 1.9010 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 1.4985 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -3.5458 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 -1.3475 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 0.5734 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 0.9349 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 -2.1708 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 3.3722 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 3.3791 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 3.0357 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -0.4547 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0948 -0.8565 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 2.1533 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 0.7887 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4122 0.3356 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9287 -0.6843 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1495 -0.9138 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 2.3124 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 3.1583 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 2.4116 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 3.2550 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7907 2.8821 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 49 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 53 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 58 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 62 1 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 7 72 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 16 18 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 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 21 61 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 30 1 0 0 0 0 24 63 1 0 0 0 0 25 29 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 2 0 0 0 0 30 70 1 0 0 0 0 31 35 2 0 0 0 0 32 71 1 0 0 0 0 33 36 1 0 0 0 0 33 73 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 37 2 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 42 2 0 0 0 0 40 79 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 70679922 > 1.8 > 2 22 117 118 144 42 36 133 97 131 68 83 123 7 88 8 26 29 136 55 58 127 34 110 111 19 147 32 96 89 154 132 87 106 21 152 37 102 153 28 67 70 53 138 142 18 44 61 121 78 90 45 31 75 148 17 116 5 143 150 140 120 80 72 40 85 141 13 73 125 79 65 119 155 48 11 54 93 41 25 66 95 128 92 69 49 39 126 122 1 149 124 139 112 156 24 12 145 33 62 16 74 146 57 23 76 6 105 100 104 51 3 103 151 52 91 64 137 113 30 56 115 27 107 101 94 43 108 71 109 130 77 9 114 63 10 38 134 129 50 86 4 35 135 98 15 47 81 14 46 82 99 59 60 20 84 > 56 1 -0.57 12 0.58 13 0.33 14 0.18 15 0.57 16 0.3 17 -0.18 18 0.18 2 -0.57 20 -0.3 21 0.3 22 -0.15 23 -0.18 24 -0.15 27 -0.15 28 -0.3 29 0.14 3 -0.84 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.73 40 -0.15 41 -0.15 42 -0.15 49 0.36 5 -0.73 53 0.37 58 0.37 59 0.15 6 0.03 62 0.27 63 0.15 66 0.15 67 0.15 7 0.03 70 0.15 71 0.15 72 0.27 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.26 80 0.15 81 0.15 > 15.8 > 16 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 4 8 9 10 11 rings 5 6 17 19 20 22 rings 5 7 23 26 28 31 rings 6 19 22 24 27 30 32 rings 6 26 31 33 35 36 37 rings 6 34 38 39 40 41 42 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 04367D7200000002 > 79.5222 > 81.384 > 11007060 377 18335421245303296345 13782708 43 17969786272473650995 13811026 1 18334013925895764771 14849402 71 18343582945506877489 15082195 135 17917436389013200238 15150948 74 18410851105612676684 15183329 4 18341607071714321247 15336146 87 17968375633056614205 16067689 302 18341898515647846567 16112460 7 18341897385322393913 21987483 16 18113340804388671331 22122407 14 18411142424226701011 4169191 19 18410570699981511365 4197921 191 18412260640979921601 5109719 28 18341337720839118802 6036956 94 17614569572277253684 6086070 43 17131549561001642675 > 827.7 23.28 5.15 1.49 12.22 0.92 0.09 -17.86 0.16 -6.1 0.48 0.1 -0.16 -2.04 > 1802.863 > 450.5 > 2 5 10 $$$$