57525862 -OEChem-05102404193D 45 48 0 0 0 0 0 0 0999 V2000 -6.6908 2.0495 1.3763 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8025 3.3991 -0.3389 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5385 1.2570 -0.6811 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 -3.8770 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -2.3977 2.2852 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 2.4843 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0526 1.8420 0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -1.9598 -0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 0.9486 1.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 1.0725 -0.9694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 -0.7573 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -2.2708 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.7373 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -2.7779 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -1.6408 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.9994 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 0.3137 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 0.3213 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 1.4065 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.9499 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 -0.7466 -2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 1.4030 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.4707 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 -1.3648 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 -0.1615 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 0.1366 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 0.3848 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 0.5050 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 2.2800 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 1.2628 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 2.0450 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -1.9796 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -3.3593 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 0.3314 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 0.3088 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9504 -2.6554 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -0.4939 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 2.2580 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -1.6521 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 0.5473 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 0.1646 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 0.3421 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3747 1.0928 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 2.7265 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3276 2.5088 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 27 2 0 0 0 0 9 30 1 0 0 0 0 10 28 1 0 0 0 0 10 30 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 31 45 1 0 0 0 0 M END > 57525862 > 0.8 > 1 11 9 15 30 25 31 14 26 22 28 18 29 23 12 20 8 24 21 17 10 3 27 7 4 2 6 19 5 16 13 > 38 1 -0.34 10 -0.62 11 0.12 12 0.44 13 0.09 14 0.63 15 -0.14 16 0.48 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.15 24 -0.15 25 -0.15 27 0.16 28 0.16 29 1.3 3 -0.34 30 0.7 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.48 9 -0.62 > 6.2 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 3 9 10 30 cation 5 8 11 13 14 16 rings 6 11 13 17 18 19 22 rings 6 15 20 21 23 24 25 rings 6 9 10 26 27 28 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036DC66600000001 > 101.8267 > 45.766 > 10 15 17603592915093192036 10074138 170 17749685060131931595 10319688 67 18186526497176679779 10554248 39 15841285822262206916 10670039 82 11815902244987553980 10675989 125 17474666153011017748 10930396 42 17749100106792293117 11135609 127 17685202882577783941 117089 54 10014707623951495501 12035758 1 18042143011395448737 12107183 9 18115300052309855858 12403259 118 18261401099470101150 12633257 1 17313394430333822455 12895837 130 17988637532027788893 12988421 55 18113607959448304175 13103583 49 17168145680414485974 13690498 29 10592045751877694187 14395042 24 17823432646887153883 14904525 67 18126564755501500164 14931854 50 12391514156955377405 14950920 106 16806741761466896410 15152005 77 11746946386664889273 15183329 4 14333415558322887668 15475509 8 10951757557580983595 15510800 12 11891323241211397120 15513586 35 17826236477908579380 16110190 28 18041001769179817924 16993427 108 17100038769100166195 16994733 274 17417250906487252137 17780758 139 17531237431067073002 18643901 69 9439406843592685537 19246450 95 16081357511216970949 19438510 23 18413107238614821082 20775438 99 10300095672434962789 21033648 29 18341897402839593990 21307412 95 10231457603010367625 21401589 2 18410292476363686831 21585481 104 15122962681532702609 21756936 100 18339637940767647614 21814621 53 18412549838756646122 22393880 68 11240006616186617222 22899556 105 11455886936534175605 23559900 14 17900569816530058135 24771293 8 18410014300370921949 270888 7 18271804592550547444 312425 54 17749105595928848306 3862424 121 11958572735394771733 393628 179 18343291553071300817 484985 159 10881670300705724479 4938544 92 18336266837757969234 5104073 3 18113333111907000050 54039377 194 7853571336021502360 5718773 13 10953749910271666873 57307002 19 18114456744092625413 58083652 198 16009581516941660820 6086070 43 16916776414842003770 6327066 14 18273491260593727581 6431902 208 12974148693572486112 9896288 288 18114754844370988675 999808 66 12540690431803527344 > 577.72 20.31 3.43 1.76 22.91 0.48 -0.11 -23.94 -7.62 -5.39 -0.98 0.86 0.37 2.54 > 1283.212 > 310.3 > 2 5 10 $$$$