44143753 -OEChem-04262416063D 46 49 0 1 0 0 0 0 0999 V2000 -0.2198 -4.4219 0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 2.3356 1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 1.6349 -0.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 1.5157 1.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 1.6680 -0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -1.2824 -0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1627 -0.3863 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -2.4529 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -1.1836 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -0.4925 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -3.2245 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -2.4944 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -0.4574 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 0.1583 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -0.4167 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 0.6254 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -0.8662 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 0.8846 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 0.3096 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 1.2689 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 0.9603 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 0.8688 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 -0.1970 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 2.5622 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 1.3883 2.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 1.6951 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -1.7089 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 0.3627 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0151 0.1672 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -2.1238 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -3.1376 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -3.0660 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 0.0685 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 -0.9183 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 0.9554 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 -1.7055 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 0.3249 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -0.5083 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9761 3.5802 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7993 2.4744 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 1.9521 3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 0.3482 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 1.8409 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 2.3007 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 2.1871 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 0.6954 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 44143753 > 0.8 > 1 27 45 32 33 3 41 10 36 28 21 22 42 31 16 14 43 25 13 37 35 2 38 17 40 30 20 5 26 39 8 23 34 44 11 9 24 4 6 7 29 15 19 18 12 > 33 1 -0.57 10 -0.14 11 0.49 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.56 25 0.28 26 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.36 6 0.14 7 0.14 8 0.06 9 -0.17 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 3 20 22 24 rings 6 10 14 15 18 19 21 rings 6 13 16 17 20 22 23 rings 6 6 7 8 9 11 12 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 02A1948900000001 > 90.5183 > 45.834 > 105312 117 18335430109514921918 10622 236 13253417963705368764 10670039 82 18411141329252679020 11331351 85 17264394449650397090 12107183 9 18187072941840308242 12390115 104 18336275616739797911 12403259 415 18130509750810901834 12422481 6 17241873312007437253 12596602 18 17022906769637555824 12633257 1 18041552632915705788 12760667 363 11600013141068276005 12892183 10 14634859834450781398 13540713 5 18261939804566160803 13583140 156 15430030002270088799 13878862 14 17829028933022496709 13955234 65 17899702263148263483 14251740 57 11530772461344998617 14251764 38 18055624259942701848 14347329 18 18409168839873331192 14461889 52 18040727940046240907 14528608 73 17988918955738996837 14739800 52 18129359554390104291 14840074 17 17748829630667529045 14848178 96 18410856538228308609 14931854 50 17989209196575673249 15064981 194 17916879031666328265 15183329 4 16630533903456096789 15188451 53 11674886623625394333 15238133 3 18411410740203903456 15324884 4 17485933244498384538 17780758 139 11818988600186416055 18608769 82 18339651160914361499 193927 3 9150881824215905037 19784866 34 18336267860239767015 21033648 29 18411701027662208192 22393880 68 17489863873285612582 22950370 63 10015582830647570919 23516275 100 17772726485285484121 23559900 14 15841541960277142287 23569917 315 18261105279472635203 23929065 36 18052522559094671787 2838139 119 18059564797936438376 3004659 81 13902192564869628668 312425 54 12973874876179943277 341906 21 18337381759928636154 3459 39 18263064600486326188 34797466 226 16774071908399875261 351380 3 10807935963908993733 376196 1 18272645757738073950 38570 142 18269008504775064183 3918712 181 18410567375393215245 469060 322 18116730676067471923 474 4 18334297522639086407 5104073 3 17967255286389524139 57634706 229 18263949737416419984 57724786 102 18040436573116255678 59682541 52 17274550819455396300 6034566 193 18041856106920264533 633830 44 18340486664764942319 67856867 119 18195514910223953595 77188 2 17253426804083708531 7808743 9 18261679276323287348 7970288 3 10375869662655573005 8863177 126 12462416246704969533 9849439 229 18408317796102794209 9981440 41 18335975433255130139 > 505.72 15.11 3.31 1.77 1.34 3.13 0.62 -16.03 -4.11 1.73 1.34 -2.57 -0.78 -0.5 > 1111.105 > 272.2 > 2 5 10 $$$$