68974100 -OEChem-03282404213D 46 49 0 0 0 0 0 0 0999 V2000 -5.0228 1.8994 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 -1.9636 0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 -3.3138 -0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 2.9085 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 0.8942 -0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 3.0071 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 -1.2151 0.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 -1.1511 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -3.2526 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 0.2838 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -2.0070 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -1.5440 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 -4.4049 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 2.4542 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 0.9575 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 2.2373 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 1.5575 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 1.2800 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 3.1799 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 0.8318 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 2.7315 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7726 2.3319 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 1.0892 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 -0.3603 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 -0.7563 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 -2.1172 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -2.5301 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 -3.0277 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -1.7545 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 -1.3245 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -2.3358 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -0.6568 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -5.3293 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -4.2882 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -4.5252 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 0.4560 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 3.8991 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 0.7121 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 4.0953 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -0.0620 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 3.3081 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6661 2.9468 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 -0.0430 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8295 -2.4680 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 -3.1985 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 -4.0931 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 22 1 0 0 0 0 7 24 1 0 0 0 0 7 27 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 36 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 68974100 > 1 > 1 74 121 30 47 93 66 123 62 27 69 34 86 115 43 105 59 20 101 68 8 72 82 15 92 28 10 78 35 116 40 24 109 55 107 2 112 67 16 38 118 31 99 18 119 45 89 4 19 63 13 91 54 49 21 37 58 3 52 96 12 110 97 51 85 90 113 39 25 98 50 122 120 5 106 36 56 6 29 95 75 88 17 87 42 65 100 61 84 7 80 70 11 60 14 9 79 73 81 22 64 32 83 117 46 102 71 41 111 53 23 94 104 57 48 103 44 76 77 108 114 33 26 > 40 1 -0.57 10 0.36 11 0.08 12 0.26 13 0.18 14 0.1 15 -0.15 16 0.72 17 0.09 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 0.16 23 0.4 24 0.4 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 0.15 3 -0.57 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.2 9 0.01 > 5 > 10 1 1 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 3 2 3 9 cation 4 4 5 6 16 cation 5 2 3 8 9 11 rings 6 14 17 18 19 20 21 rings 6 5 6 10 15 16 22 rings 6 7 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 041C761400000001 > 88.1068 > 50.747 > 10254770 206 17541082174429865723 10928967 22 17904501609611696586 11136131 41 18334285488557851218 11186622 123 18408886209043885667 11315621 136 18409733954510972478 11443803 9 18044375157782282892 11513181 2 18272654558210681087 117089 54 17985842444637333854 12107183 9 17981615862126852073 12596602 18 17274552042993970401 13533116 47 18341894061181295393 1361 2 18338515360548758347 13631057 29 18341897428298563928 13692114 37 17837203046066314152 14068700 686 18264481961137934773 15001296 14 18334009484962812675 150020 26 16914255053663530238 15003188 105 18260824891438271242 15250474 111 18410289199050374025 15320467 1 18050850210699322703 15347590 135 17772468147075245176 16993438 75 17537725773425596698 17492 89 18341613664045807662 17909252 39 18342457088121842681 19958102 18 18116985599451188621 20028762 73 18341331214670468982 21197605 99 18195247943419869742 21703447 108 18128243674911722321 21792965 20 17630865266956132107 23379529 103 17838343973820944174 23559900 14 18341046315935280601 25222932 49 18200871901997437308 3246872 21 18053376879840417831 325973 47 18410858728952708843 3737641 26 18339654407276199467 4073 2 18337396036384577873 444735 86 18337944701165788527 463206 1 18051132789603492979 4756261 7 18118652532483361474 5309563 4 18269839872978105949 6433294 58 18410292553135339746 6823239 73 17844825702182337678 7970288 3 17834394523637776958 > 540.47 13.52 5.48 0.99 10.41 2.71 0.16 6.54 -2.11 -2.99 0.84 -0.5 0.53 -0.72 > 1193.133 > 287.7 > 2 5 10 $$$$