66574501 -OEChem-04252408433D 51 54 0 0 0 0 0 0 0999 V2000 0.3812 4.3994 0.0937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -2.3324 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.0760 1.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1262 -0.8994 1.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 0.3916 -1.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 1.6830 -1.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 2.6164 0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 0.4908 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 0.2007 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 1.7750 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.3721 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 1.3772 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -0.0676 -2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -1.0470 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5192 -1.1378 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4625 1.2261 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 2.8644 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -0.2889 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 -0.0041 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -1.5826 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 0.7996 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -1.7878 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 0.5944 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -0.6994 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -2.9308 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3867 0.7514 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 -3.7631 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7343 0.0669 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3966 -2.2478 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -1.4263 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 0.6752 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 -0.9896 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -1.9232 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 2.0940 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -2.4385 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 1.8125 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -2.8180 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3608 1.4460 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -2.1658 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -3.5688 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 1.7125 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1388 0.9326 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 -4.5334 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -3.1387 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 -4.2473 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 0.6818 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0051 -0.1283 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7052 -0.9028 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 -2.2209 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -2.8452 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -2.7023 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 17 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 66574501 > 0.8 > 1 39 24 28 20 30 19 14 23 38 37 13 6 21 4 31 5 36 18 26 27 33 35 7 15 25 32 12 9 40 34 17 10 22 8 2 16 29 11 3 > 32 1 -0.18 10 0.29 11 -0.3 12 0.31 13 0.4 14 -0.15 15 0.08 16 -0.15 17 0.49 18 -0.14 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 26 0.28 29 0.28 3 -0.36 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 0.31 6 -0.71 7 -0.62 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 5 6 8 10 11 rings 6 18 20 21 22 23 24 rings 6 7 8 9 10 12 17 rings 6 9 12 14 15 16 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03F7D8A500000001 > 105.4581 > 45.831 > 10 15 17560795538026945554 10050765 1 18126855030812582357 10319926 262 18126848193224426486 10577160 183 18188195530427578991 10674148 151 14345793833641032309 10930396 42 18129645435665709080 11456790 92 18337689546629922609 11963148 33 17189811780278502175 12166972 35 17385447614015324108 12342043 65 17129044697873441662 12838862 33 18201153262170624945 13008946 113 18192155008294928364 13533116 47 17749114405017593532 13668630 136 15647061460115641624 13782708 43 17096383885290728051 14394314 77 18410013238669292233 14664723 55 11383822827694750698 15131766 46 14045158759300055082 15163728 17 9367356958847071640 15183329 4 7997967986130839010 15188451 53 18260540122358560670 17349148 13 17676500419208910942 17857418 61 18335706065257872174 1813 80 17531260430637822044 18608769 82 18271251517803281750 20028762 73 18335133186211377498 21033648 29 16773804657805969480 21792934 111 18339922619547374465 22122407 14 14620523272124103843 221357 26 12035734244595249431 23366157 5 17975708503751693981 23536364 44 13623523567571381599 23559900 14 18130229358778093793 23845131 108 17189834345709985152 3004659 81 18188229648856215540 3298306 158 12035449458779521896 335352 9 18341062882552510981 3472631 163 11527655398247977848 3504750 166 18191012414302827754 3882209 13 16839916312258595055 3886686 26 17255678600224100418 392239 28 18410857646888949666 397830 11 16916784140865774486 4258327 124 13614226118500074257 463206 1 18188215398044502866 5080951 261 17988628702323744559 5085150 59 18060702814716988591 5104073 3 18128552642010251569 6712543 237 18130497540636571930 > 566.13 18.95 3.74 1.47 7.19 1.11 0.08 -14.17 9.69 -2.83 -0.29 1.83 -0.58 -3.09 > 1223.582 > 313.7 > 2 5 10 $$$$