134159846 -OEChem-12252222163D 71 75 0 0 0 0 0 0 0999 V2000 -0.7870 0.1662 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -3.7797 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 -0.1297 -0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5898 0.0142 1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 2.2485 -0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1477 1.6363 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -0.5259 0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5787 -0.1740 -0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -3.2851 2.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 1.0475 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6217 -0.7786 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3116 0.6634 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3711 -1.1621 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 0.2373 -1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3011 -0.3541 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 0.4475 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -0.6514 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 1.7407 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -0.4571 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 1.9349 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 0.8361 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 1.0392 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 2.7276 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 2.4295 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 1.9573 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 3.6719 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 3.9700 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 4.4421 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 4.2023 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 0.2449 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -1.8542 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 -2.7265 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -2.4105 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7258 -1.5131 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 -3.6380 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -2.6373 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 -4.6226 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 -4.9575 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 1.4920 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 1.8208 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2513 -0.1218 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4421 -1.6942 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 0.0069 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4936 1.5764 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 -1.9359 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3363 -1.5991 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -0.5697 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 1.1158 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7371 -1.0701 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2741 -0.7969 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5020 0.5337 3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -1.6638 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 2.6050 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 -1.3267 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 2.9583 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 2.8720 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 1.0286 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 4.5806 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 5.4125 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 2.1482 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0963 4.4083 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0488 3.4884 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 5.1381 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8676 -3.4785 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7235 -1.8565 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -3.5250 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -1.9859 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -5.2451 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -5.6083 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 -5.5156 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -3.0652 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 56 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 30 1 0 0 0 0 7 31 2 0 0 0 0 8 30 2 0 0 0 0 8 34 1 0 0 0 0 9 36 1 0 0 0 0 9 71 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 134159846 > 1.2 > 1 87 74 55 48 11 100 103 25 94 72 92 64 54 14 52 19 26 85 38 69 46 107 24 112 104 88 21 70 108 84 63 82 31 44 42 110 97 36 62 50 105 75 80 73 95 109 34 93 60 12 106 35 86 37 51 83 7 41 76 27 111 101 81 20 78 96 32 8 102 29 89 91 33 18 15 65 40 66 43 99 30 45 6 77 13 28 90 98 49 47 39 17 23 10 58 3 16 56 2 61 79 68 53 5 59 71 57 4 22 67 9 > 53 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.27 14 0.41 15 0.27 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.26 20 -0.15 21 0.09 22 0.54 23 0.12 24 0.1 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.81 30 0.72 31 0.34 32 -0.03 33 -0.15 34 0.16 35 -0.15 36 -0.05 37 -0.29 38 0.42 4 -0.81 5 -0.55 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.62 71 0.4 8 -0.62 9 -0.52 > 9.8 > 12 1 1 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 donor 1 7 acceptor 4 6 7 8 30 cation 6 16 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 3 4 10 11 12 13 rings 6 7 8 30 31 33 34 rings 7 2 9 32 35 36 37 38 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 348 > 07FF1DE600000001 > 131.3968 > 60.9 > 10254770 206 18338229465850272374 10290309 65 17831587470056725061 11136131 41 17616532204590683924 12202916 173 18201720691501026623 12218070 45 18408041797368025068 12788726 201 18409453604842222931 14461889 52 18131350791955722516 14659021 117 18342736356055009831 14725015 67 18341618183290256831 15274700 242 18335140869616745521 15320294 125 18113900476675273455 15328829 1 17531238474807053232 15351339 4 18333726910738660203 15400415 2 17908437848513235365 15927050 60 18053396409995261157 16112460 7 18187080607856024850 18738133 686 18115571653584339610 19311894 1 18194690491177880019 19611394 137 18202280329908204680 20775438 99 17049054484346206799 3383291 50 18338240461578733155 397830 11 17917710206585370404 4616759 239 17774723056661393865 5080951 261 18187354433458557996 5085150 59 18411138047760586294 6376802 137 17846227669602247649 > 735.42 22.87 6.38 1.66 53.05 1.95 -0.49 0.48 -7.38 -13.81 -2.41 3.12 0.19 -1.78 > 1583.244 > 400.6 > 2 5 10 $$$$