216469 -OEChem-04262407073D 42 44 0 0 0 0 0 0 0999 V2000 3.1537 -3.3320 0.5151 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.4492 -1.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -2.0461 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 -0.3535 -1.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1896 1.7477 -0.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 0.0557 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 0.7124 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 0.1892 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.6161 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8477 1.4292 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -0.9197 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -0.0594 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 0.4145 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 0.9326 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -0.1848 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 -1.6690 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 3.1238 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 -0.1157 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 -1.4141 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 1.9147 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 -1.0708 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.4901 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1167 -1.3012 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 0.2595 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0511 -0.6361 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -0.0758 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 0.0142 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 1.9260 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 3.8562 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 3.3338 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2132 3.3111 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4830 0.0879 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -2.2099 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 2.3609 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 2.4393 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 2.1402 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -1.6833 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 1.1861 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 2.1181 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 -2.0145 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3504 0.7746 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1122 -0.8198 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 39 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 216469 > 0.8 > 6 10 7 12 9 2 13 1 4 14 3 8 11 5 > 33 1 -0.18 10 0.18 11 0.47 12 0.62 13 0.3 14 -0.15 15 0.12 16 0.18 17 0.37 18 -0.15 19 -0.15 2 -0.53 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 3 -0.57 32 0.15 33 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.48 7 0.1 8 0.03 9 0.09 > 4 > 7 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 6 15 21 22 23 24 25 rings 6 5 7 8 9 10 11 rings 6 7 9 14 16 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00034D9500000006 > 107.167 > 35.544 > 10366900 7 17895204268521110162 10411042 1 18120089490822352754 10688039 33 17822008679542635812 1100329 8 18339921640357932906 11578080 2 17842804859608393353 12011746 2 18187653505058639686 12107183 9 17693664718756752883 12166972 35 18343021111775383296 12236239 1 18131351929509996095 12467345 10 18343584023358402643 12596602 18 17775564260497447818 12616971 3 18271815644176457721 12788726 201 17775015578404116161 13009979 54 17916025647059650010 13140716 1 18191863647024779024 13167823 11 18342738546362035527 13533116 47 18341896273010104490 13544653 18 18041282075692931815 14341114 176 18343026557783137443 14341114 328 18060424599187275843 14386348 63 16950567683463737563 14739800 52 17345463980597618112 14787075 74 18201718487296209563 14790565 3 17250631236115079308 14849402 71 18199183074356659032 15527383 91 18334858316107449165 15788980 27 18342178886522114657 15848702 151 18335420145179927047 17349148 13 18341900696736391153 17357779 13 17749106668953195300 1813 80 18339090285023449542 18222031 100 18411986828124640150 18681886 176 17703508887062931158 200 152 18413387640123916459 20028762 73 18272929423333099110 20511986 3 18201990037046584569 20645477 70 18113616811270002956 20715895 44 17912934877346785553 21033648 29 17241030094295587381 21065198 48 18200597999079873315 21267235 1 18410862048671622334 21285901 2 17385719167106021310 21641784 216 17604446097809872500 22224240 67 18339917217200637632 23402539 116 16630522951537418573 23557571 272 16056614113908227177 23559900 14 18334857276672460273 3004659 81 18202569483774100589 345986 75 18270953536301537944 3633792 109 18335971014271423743 4073 2 18041003994194319275 4409770 3 16179917449482994311 474 4 18338518667741894568 5104073 3 18193824965246749696 67856867 119 18272368728163128697 9981440 41 17188680378186068864 > 488.79 12.25 2.64 1.23 8.23 0.13 -0.21 -3.9 -0.74 -3.17 -0.09 1.06 0.31 -1.58 > 1059.159 > 267.8 > 2 5 10 $$$$