71041988 -OEChem-04262401363D 52 56 0 1 0 0 0 0 0999 V2000 3.9145 -1.1893 -0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 1.6521 -1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.1113 2.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -3.6135 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 0.3874 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 0.1054 1.3611 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 2.1344 -1.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 1.7421 1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 2.7647 -0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 -1.2393 1.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 1.0447 -0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4943 0.1860 -0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4233 0.0496 0.7399 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2563 -1.2270 -0.0734 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4645 -2.5208 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 1.2688 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -0.2884 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 1.0782 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.8679 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 2.5289 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 1.9261 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 0.5066 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 2.8412 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 -0.6762 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 -1.7571 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6043 0.1279 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 -0.9316 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 -3.0861 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 -2.2560 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 -3.3152 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 1.8474 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 0.4108 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 0.3276 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 -1.2052 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 -2.6256 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -2.5752 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 2.2468 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 0.7412 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 -1.0536 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4087 -4.4265 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 3.5709 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 2.5541 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 1.9637 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 2.5432 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 1.0451 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 3.5695 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2434 0.7071 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 -1.7897 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -0.1195 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -3.9113 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 -2.4589 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 -4.3360 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 19 1 0 0 0 0 9 23 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 71041988 > 1.2 > 1 112 91 94 84 21 106 95 45 10 126 87 125 53 138 7 107 79 59 104 38 118 49 52 17 24 12 140 122 129 9 83 56 102 61 113 88 142 35 62 15 145 26 96 43 147 124 92 32 109 34 40 151 74 4 75 67 19 148 130 44 36 27 5 72 120 100 86 119 28 98 136 66 65 134 37 105 137 97 144 114 128 57 152 139 117 70 22 143 8 58 64 69 108 13 121 30 103 46 18 3 123 20 90 33 76 29 153 141 11 23 42 71 89 149 25 60 78 110 135 31 82 111 127 85 41 99 146 101 132 48 14 54 68 133 73 131 63 50 115 80 16 116 47 77 2 51 93 81 39 150 55 6 > 41 1 -0.56 10 0.03 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 21 0.18 22 -0.18 23 0.47 25 -0.15 26 -0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 45 0.4 46 0.15 47 0.15 48 0.27 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 9 23 cation 5 1 11 12 13 14 rings 5 10 22 24 25 26 rings 5 5 6 16 17 18 rings 6 24 25 27 28 29 30 rings 6 7 9 16 18 19 23 rings > 30 > 2 > 2 > 0 > 0 > 0 > 1 > 3 > 043C03C400000001 > 64.5274 > 97.128 > 10939801 23 18127976506296292932 11135609 99 18199748051872130318 11524674 6 17346030070371832607 117089 54 17974301107873690179 11756154 67 17693665814644502014 12174731 88 18191577549941402986 12422481 6 18201717306433820070 12633257 1 15913050988402113507 13583140 156 17060328596639207816 15064986 96 18199201607504271507 15183329 4 18408602578136315918 15361156 5 17970084270331844084 15685185 35 17321844392602179300 15728490 83 18336553815084392715 16110190 28 18413393120618464603 17349148 13 17095520661046167344 1813 80 18187080684690299372 22950370 63 18409166648954440655 229767 44 18343303639414817703 23559900 14 18342728646568472377 2838139 119 9439415626384146079 338550 245 18410577245559695382 5085150 59 18200869583627590101 5104073 3 18130503038204273552 5326457 24 18411704266188887898 6437827 68 18199186196106623806 7970288 3 18266457788286652387 > 564.02 15.12 3.83 1.43 8.74 1.69 0.03 9.14 -3.04 -1.46 1.08 -0.06 -0.16 -1.74 > 1243.792 > 300 > 2 5 10 $$$$