67448389 -OEChem-03282404043D 61 64 0 1 0 0 0 0 0999 V2000 -6.7611 0.0414 -0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 3.1783 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -0.5893 -1.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 -1.9787 -1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 0.1465 0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -3.5515 0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.3455 -0.7428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 0.8502 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 1.3222 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2462 2.5962 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 2.7516 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 1.2102 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 3.4329 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 2.2138 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -0.7182 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -1.8923 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 3.5766 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 2.3574 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 3.0389 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -2.4824 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -2.4340 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 -3.5338 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -1.8228 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -4.0505 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -1.5068 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 -2.2333 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -1.2544 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -2.0753 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -1.0965 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 3.8865 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 -0.4031 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 -0.8292 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 0.0900 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 1.7159 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9514 1.3888 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 1.3708 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 2.5982 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 3.4790 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7998 2.0794 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5607 1.1315 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 -0.0036 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 3.8535 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 1.6824 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 4.1163 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 1.9354 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7236 0.0050 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 -2.0460 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -3.9770 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -4.9087 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -2.6765 -3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -0.9114 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -2.3983 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -0.6577 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 3.3695 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 4.9292 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 3.9014 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -1.9331 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 -1.8448 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 -0.2052 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 2.7155 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5573 2.1220 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 24 2 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 7 57 1 0 0 0 0 8 31 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 67448389 > 1.2 > 1 27 123 75 93 63 25 12 132 126 136 21 65 117 15 109 85 71 102 103 20 28 119 121 91 77 69 116 104 100 23 7 60 118 22 113 37 74 133 56 89 3 72 29 17 87 95 58 64 115 90 139 6 67 82 138 111 73 83 53 68 42 4 86 125 46 134 31 62 43 45 120 54 51 106 122 36 34 59 129 108 124 80 105 66 110 5 48 19 10 26 98 32 14 24 131 97 79 13 49 55 112 39 135 41 84 92 52 18 8 70 76 9 81 33 107 137 47 99 141 11 78 35 38 16 40 130 101 96 44 114 88 128 57 2 140 127 94 61 30 50 > 53 1 -0.68 10 0.14 11 -0.14 12 0.28 13 -0.15 14 -0.15 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.39 21 -0.15 22 -0.15 23 0.08 24 0.16 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.41 32 -0.15 33 -0.15 34 0.16 35 -0.15 4 -0.17 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 57 0.4 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 7 -0.6 8 -0.62 9 0.3 > 11 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 6 11 13 14 17 18 19 rings 6 23 25 26 27 28 29 rings 6 6 16 20 21 22 24 rings 6 8 31 32 33 34 35 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 04052E4500000001 > 124.5552 > 71.109 > 10074138 170 18264187176868944106 10256941 240 17391062639125213228 10675989 125 17327732899416243229 10838868 158 17536886833452869328 10864689 126 17907866102640449644 12128747 34 18051984623848596670 12422481 6 18199487595789464576 13402501 40 18271805696383561601 13561361 72 18411415082400222752 14394314 77 18271811155889220073 15001296 14 18261959669264424844 150020 26 17764877179057710440 15274700 208 16629103573064741000 15444296 7 18060134384521544941 15968369 153 18202286952082980653 16067690 210 18334285453759736928 16112460 7 18056771935360012137 21133410 221 18057017290179020824 21792965 270 18263371463632071225 3383291 50 18408327705157199659 354706 109 18267845230153113072 373842 8 18266179607348871524 4144715 1 18189906494763376394 42626532 9 18120970268086873602 463206 1 18409175423757970032 469060 322 17824843148079416309 > 676.88 14.86 5.68 1.6 18.93 1.02 -0.18 3.48 3.85 -3.96 0.7 0.22 -1.04 2.14 > 1463.34 > 366.9 > 2 5 10 $$$$