44143817 -OEChem-03282411443D 38 41 0 1 0 0 0 0 0999 V2000 6.5873 2.7172 0.1030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 -4.2743 0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 1.9361 1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7288 1.3556 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -0.8824 -0.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4748 -0.1570 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -2.1681 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.0783 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 0.0230 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -3.0516 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -2.4128 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -0.4506 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 0.7888 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 0.0898 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 0.4707 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 -0.7893 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 1.0273 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 0.6958 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -0.2107 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 1.6211 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 0.9220 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 1.6876 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 2.1398 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 -1.1840 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 0.6857 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 0.2691 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -1.9868 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -2.7287 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -3.0738 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 0.7477 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.4657 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 0.7437 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.5021 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 -0.4683 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 2.2128 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 0.9691 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 3.2006 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 1.8750 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 14 21 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 44143817 > 0.6 > 1 16 10 17 5 9 13 4 7 2 15 11 14 12 3 6 8 > 31 1 -0.18 10 0.49 11 -0.14 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 0.56 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 0.14 6 0.14 7 0.06 8 -0.17 9 -0.14 > 3.2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 3 4 17 18 23 rings 6 12 15 16 17 18 19 rings 6 5 6 7 8 10 11 rings 6 9 13 14 20 21 22 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 02A194C900000001 > 62.6847 > 35.679 > 10319926 262 14996278068313105725 10411042 1 17472416552289172930 10498660 4 17632859715485152528 10554248 39 17627219067276499749 11049842 53 16053515540207825455 11135609 201 18341620360015815235 12236239 1 18200869587674728303 12293681 160 17988929976572175632 12390115 104 18337683013082252966 12403259 118 17604718896556712804 12403259 327 15792023289319660976 12422481 6 17385998430079732988 12633257 1 16009040517690518592 12760667 363 10591774198518244716 12788726 201 17975401735723418978 12892183 10 14996554080080788318 13103583 49 11386354911871739951 13540713 4 18266199338671969514 13540713 5 18269255920925589263 13583140 156 15791998009047016342 13590594 115 17690004436047992570 13631057 29 18268421512201855679 13782708 43 11891594850949298608 13955234 65 18117844295956258251 1420 369 8574712381858086092 14251764 30 8430327835446468072 14251764 38 17911796083489171184 14251764 75 18411987961436980257 14347332 77 10087104941728651244 14461889 52 18114474405255778003 14739800 52 17845352402168604218 14767858 380 18268974549170148791 14790565 3 18409732880374256372 14848178 96 18411981351666797896 14849402 71 18264772048035315730 15188451 53 12757151316097429969 15342168 16 18334580122680853599 15880784 105 11241967084031157660 17780758 139 12468624041255884925 1813 80 17550109160504259799 18222031 100 9079114449233205662 18608769 82 18198345246411429587 193927 3 8358252678870366565 19784866 34 18410856555392463979 1979834 28 17967825903028055421 204376 136 18334293184205360582 20642791 239 17703787020824423793 20775438 99 9941510841150843237 21033648 144 18113892762724008367 21756936 100 18341050834515059182 22950370 63 9367351457067610450 23559900 14 18193556653997498787 23569917 315 18408598184570161594 23929065 36 17838880878997665658 270888 7 18411700988976230352 283562 15 18191864750362986531 2838139 119 18059570339008986544 312425 54 13623796207515916933 3472631 163 18201720669150554677 34797466 226 15697706108210482881 350125 39 18264490586116826454 351380 3 9655580720664991828 38570 142 18270700674286234847 44062 13 10375601369402485459 445580 204 18201721773532240448 469060 322 18191885615614089835 474 4 18408323254990623819 5104073 3 18040992977613553450 5385378 56 18334012749175082250 543368 44 18272087206427126301 57634706 229 18266760123903078856 57724786 102 18040439901879668020 5924683 9 15936981859012398489 59682541 52 16988574455199873308 59755656 520 18409725188535787270 6034566 193 18115884055512103276 6058803 2 18056748833548629703 6328613 192 18191308381053531548 633830 44 18341895160381648310 636775 72 17982726670067710472 67856867 119 18267296539374738235 76465 3 9295290534187441490 77188 2 17544755625772624610 7808743 9 18337952406595437616 7970288 3 9439409020978392728 960060 61 12823289104712393472 9981440 41 18334859449900136251 > 457.59 14.08 3.34 1.19 2.48 3.03 0.17 -16.21 -0.07 1.05 -0.78 -0.23 -0.31 -1.32 > 1004.587 > 248.3 > 2 5 10 $$$$