69172538 -OEChem-04262414053D 50 53 0 0 0 0 0 0 0999 V2000 -4.3674 4.0147 2.1863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 0.1800 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -2.5443 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 3.0364 0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 0.8724 -0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 -3.1869 0.2293 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -2.7584 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -0.6158 0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -4.9295 0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 -1.3757 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -0.9635 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -1.8772 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 0.0112 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 0.3808 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -2.2160 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 0.4969 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.3450 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -1.7044 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 1.4466 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -1.4604 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -3.5553 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 2.1370 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 1.7830 -1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 1.5253 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 3.1640 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 2.8097 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 3.5005 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 1.6898 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 -2.7597 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 3.2436 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -3.2861 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 1.5613 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 1.8763 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 1.2547 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 1.7952 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 2.2117 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 0.1805 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 -1.1148 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5665 3.0715 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6117 1.4365 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 1.0048 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 4.2981 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -5.5693 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -5.2570 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 -3.4465 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -3.2115 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 -1.8181 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5930 4.2906 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1938 3.0358 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7074 2.6119 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 21 2 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 23 26 2 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 42 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 69172538 > 0.8 > 3 2 8 20 21 13 11 14 15 19 16 17 5 12 18 1 10 9 6 7 4 > 37 1 -0.18 12 0.31 13 0.31 14 0.31 15 -0.15 16 -0.15 17 0.08 18 0.08 2 -0.36 20 0.41 21 0.72 22 -0.15 23 -0.15 24 0.28 25 0.18 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 37 0.4 38 0.4 39 0.15 4 -0.56 42 0.15 43 0.4 44 0.4 5 -0.62 6 -0.62 7 -0.62 8 -0.9 9 -0.9 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 4 6 7 9 21 cation 6 10 13 15 16 17 18 rings 6 19 22 23 25 26 27 rings 6 5 10 11 12 13 14 rings 6 6 7 11 12 20 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 041F7D3A00000003 > 134.142 > 55.889 > 10050765 1 18409728465849288142 10411042 1 17688311609016805487 1100329 8 18193275191863050018 11135609 187 18336254640874353461 11135609 201 18272655632168652833 11405975 8 18263645074206748602 11578080 2 18413392033875668648 12107183 9 18118676626827937098 12390115 104 18339657654203202221 12633257 1 18119526540177289478 12788726 201 18261946474829265155 12925494 130 18412537722047398304 12930653 34 18337672026983100062 13140716 1 18263650554326607371 13540713 4 18342470248640570406 138480 1 16678658136351757383 14028597 1 17386556002718288779 140371 6 18116160063169610287 14790565 3 18123757448115703961 15289351 153 18272923926877091032 15420108 30 15251317169192841474 18603816 31 13407897315756522656 19309040 13 17774448174338221293 21033648 29 17459469940294857157 21796203 349 16889799015790237354 21859007 373 17244123944023158804 22956985 138 16750998935858453635 23558518 356 18187374245742222063 23559900 14 18194395817249158288 23569914 152 8096611573565224080 23569917 315 18122341277756839759 27425 322 18056481643400959797 283562 15 18409728508667014363 335352 9 18119530925587351582 3380486 145 18119825844170602507 350125 39 18336554824495599957 4144715 1 18409453609543534634 474 4 17979354162565984149 5104073 3 18261676982805392554 550186 72 18193837278417658484 633830 44 17912931582652695237 6677587 24 15873571722190242903 > 576.74 13.43 6.07 1.17 20.93 1.62 -0.16 -16.22 -2.65 -2.7 -2.32 -1.2 -1.13 0.57 > 1265.837 > 315.3 > 2 5 10 $$$$