91666352 -OEChem-12232223123D 73 77 0 1 0 0 0 0 0999 V2000 -3.2626 -1.0505 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 2.7888 -1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 1.7318 -0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 0.5910 -1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0552 -1.0663 1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 -3.0310 0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 -3.5487 0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 5.2221 -0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 4.4877 2.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 2.6581 1.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -1.3602 1.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -1.9010 -1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 0.4713 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -0.3190 -1.3229 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4755 -0.0650 -0.4788 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0497 -1.3796 0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9642 -2.2339 0.7047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6548 3.9344 0.2106 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5813 2.9630 -0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 3.4881 1.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3138 3.2374 0.8321 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3500 2.2913 -0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7293 -2.3454 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5666 0.9846 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 2.1266 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -2.7115 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -2.1916 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -2.9072 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 -1.8672 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -2.0629 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -2.5841 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -1.7168 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -1.1508 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -1.0215 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -0.7271 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -1.3120 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 0.2602 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1533 -0.9095 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4613 0.6629 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4698 0.0780 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0155 1.4856 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 -0.8884 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 0.5940 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5557 -1.9340 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 -1.8242 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 4.0248 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 3.4121 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 2.5751 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 4.1901 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.2933 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 -2.9382 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 1.5652 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 0.7570 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 1.7179 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 3.0856 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 1.4536 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6620 0.0162 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6320 -0.5905 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -3.9310 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 5.4976 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 4.6320 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 1.7925 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -2.0392 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -3.3197 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -2.7457 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -0.6149 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -2.0869 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 0.7302 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 -1.3693 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 1.4354 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0941 1.6745 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 2.4282 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7527 1.1508 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 57 1 0 0 0 0 5 16 1 0 0 0 0 5 58 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 7 17 1 0 0 0 0 7 59 1 0 0 0 0 8 18 1 0 0 0 0 8 60 1 0 0 0 0 9 20 1 0 0 0 0 9 61 1 0 0 0 0 10 21 1 0 0 0 0 10 62 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 12 32 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 91666352 > 1.2 > 1 120 92 166 52 72 146 91 65 44 144 162 88 33 82 140 108 14 100 168 173 76 46 48 38 57 47 103 127 111 26 126 154 84 85 129 51 112 98 172 80 165 160 55 79 53 152 174 105 114 9 8 5 134 116 39 94 22 24 59 89 104 3 54 50 137 74 101 95 81 139 109 60 138 97 49 145 143 133 6 31 121 77 11 113 27 128 118 131 156 96 78 102 163 75 158 153 58 171 68 130 20 148 124 132 115 73 61 64 87 23 21 70 43 161 41 69 40 167 18 170 62 45 19 155 12 56 29 142 107 147 169 63 90 13 151 83 67 34 125 99 157 106 15 122 149 16 123 135 159 117 35 42 25 17 110 150 10 119 66 141 71 164 30 7 136 32 36 4 37 86 93 28 2 > 54 1 -0.56 10 -0.68 11 -0.16 12 -0.57 13 -0.36 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.09 31 -0.15 32 0.47 33 -0.01 34 -0.07 35 0.03 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 41 0.28 5 -0.68 57 0.4 58 0.4 59 0.4 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 8 -0.68 9 -0.68 > 9.4 > 24 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 14 15 16 17 23 rings 6 11 29 30 32 33 34 rings 6 2 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 35 36 37 38 39 40 rings > 41 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0576B7B000000001 > 141.0274 > 121.965 > 10454371 7 18410579479390751020 12788726 201 18339353080913206411 13165053 103 15982591590609754766 13347071 3 18336828688468717084 13383668 90 13901922106299402811 13560911 43 18040715900155858497 13726171 33 18263642866551867329 13947920 24 18342455920170403514 14028597 1 17676477351003232098 14068700 675 18335142041525983204 14294032 229 18270691878805259744 14394314 77 18337393743099278429 14849402 71 17241332520360333478 14856354 85 18265049304790256630 14932701 244 18410296874030539353 15219648 60 18340189810180426882 15276724 80 18411701002483013922 15297060 5 18201999867767783096 15351334 14 16916523436814741620 15538507 32 18270397312821601352 15604295 49 18198056075544687424 15876981 60 18188490305852844047 15890870 6 18260823796443176543 15968369 153 18199738310564276568 16090146 7 16878237415660593522 161222 10 18047492040168021748 18603816 31 10159696863783315252 19611394 137 17898581027607838915 21796203 349 18267884924430078129 24771293 8 18271812286155746939 3493558 16 17823427170059689198 354706 132 18265056826089771036 4197921 191 18260825978375986642 4616759 239 17313943160278196650 469060 322 17168145577055397830 48014 12 18186805755808445548 57527585 21 17983830338800751349 6201320 215 18341040853670414160 70634741 139 18334855030879948252 7226269 152 18334009497394494942 > 767.46 18.7 5.53 1.65 31.1 6.01 0.29 -2.64 -2.68 -7.28 1.35 -0.12 0.5 -0.26 > 1660.574 > 415.4 > 2 5 10 $$$$