67882923 -OEChem-03282414503D 53 55 0 0 0 0 0 0 0999 V2000 -3.9259 -1.1051 1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 1.5833 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 -2.0624 -1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -0.8162 0.7284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 0.1053 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 1.6504 0.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2059 -0.5816 -0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 0.9353 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 0.8011 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 0.5398 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -0.5567 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -0.8084 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -2.0892 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -2.1614 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 0.4642 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 -0.4279 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -0.0803 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -0.5880 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 1.9539 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 1.1316 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 0.7594 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 -1.4213 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 -0.9800 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9530 1.2737 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9906 -0.9071 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9857 0.4404 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 2.9472 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 1.9830 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 1.5915 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 0.9548 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.5003 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 1.3131 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -0.5378 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -1.3538 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -1.6212 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -0.9591 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -2.1624 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 -2.9468 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -0.8780 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 -3.1109 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -2.1391 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -1.3675 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 2.9101 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0702 1.4845 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 -2.4711 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0149 2.3087 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7956 -1.5555 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7869 0.8398 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 0.2811 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 -1.1883 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 3.4545 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 3.4481 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 3.0434 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 23 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 67882923 > 1.2 > 3 67 77 23 143 28 141 99 43 137 115 38 64 106 139 84 41 133 58 138 2 63 83 153 144 114 12 88 128 37 110 151 96 101 155 140 95 120 74 80 81 71 145 52 14 129 69 146 59 61 98 105 147 51 142 76 119 102 91 13 134 17 113 118 72 116 65 32 25 97 57 53 136 109 158 29 103 10 16 11 79 149 94 125 7 66 107 127 73 122 126 39 148 4 27 87 9 157 21 152 30 93 156 33 50 132 6 42 124 82 45 19 15 49 123 68 55 56 18 131 78 46 60 89 104 130 26 121 111 86 92 36 85 44 100 35 112 48 8 135 5 108 24 54 154 31 150 75 90 34 70 117 1 22 20 47 62 40 > 35 1 -0.36 11 0.27 12 0.27 13 0.27 14 0.28 15 0.41 16 -0.15 17 0.09 18 0.08 19 0.16 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.57 39 0.4 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.87 50 0.37 6 -0.62 7 -0.8 8 0.37 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 7 donor 3 5 6 15 cation 6 18 21 22 24 25 26 rings 6 4 8 9 10 11 12 rings 6 6 15 16 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 040BCFAB00000003 > 88.3625 > 50.75 > 100830 39 18408603643203705533 10670039 82 18261388928213415193 10674148 151 17458341953845505512 10835480 77 18340205310432301192 11315181 36 18113340829957637509 12645989 146 18271525407350425607 13885169 127 18409450263531538420 13914758 101 17917720071270252418 14117953 113 17822283575357423693 14251752 14 18407759227269391226 14294032 229 16661479598111637788 14856354 85 14707213244852078939 14931854 50 18335125489676611445 15082195 135 18263092170673235804 15183329 4 18334575724465654426 15475509 8 17603587426319796206 17349148 13 14764354867972670035 19489759 90 18411422817140106601 19958102 18 18409453561349328390 20567600 75 18272374161201364334 21150785 3 16056597707101442736 23559900 14 18341045341373434729 3633792 109 18272654510738771251 4073 2 18114466781478018986 4325135 7 9871749096099872018 437815 12 18412267233543932164 5283173 99 18412266116551950128 531348 171 18273495672058293143 59682541 35 10519977175624312247 5969126 39 16702306728419888673 59755656 215 18187082832585501002 59755656 520 18041268950990702655 6328613 192 17531535381026583373 > 518.12 22.24 2.22 1.17 13.48 0.45 0.12 -1.8 -6.61 -1.3 0.27 -0.32 -0.18 1.76 > 1093.06 > 288.7 > 2 5 10 $$$$