60186695 -OEChem-03282414043D 66 71 0 1 0 0 0 0 0999 V2000 3.1746 2.1669 -1.5410 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0720 2.1865 -2.3348 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 3.1776 -2.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 1.0150 -2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 -2.7970 3.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 2.3661 0.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8255 -6.0424 -1.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 1.6399 -0.4708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 0.2544 1.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -3.2680 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 0.5527 0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.1813 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 0.8771 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 0.7124 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 0.8025 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -1.3574 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -1.9172 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.2152 1.5965 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3242 -2.3782 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6366 -3.5768 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -1.5436 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 1.1547 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -2.4363 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 2.9783 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -4.8213 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -3.6748 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -4.8488 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 2.4201 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 4.1775 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 0.9699 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 3.0608 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 4.8184 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 4.2600 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1539 0.2470 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 2.1037 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -7.2094 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2046 0.6577 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8699 2.5145 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0625 1.7914 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 1.5389 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 0.2275 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 0.0045 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 1.2616 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 0.5416 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 1.8953 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -1.5548 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 -3.9403 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -0.7991 3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -1.5854 3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -1.5374 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -5.6972 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -3.7107 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 -0.2969 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -2.9840 4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 1.4863 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 4.6232 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3360 2.6258 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4386 5.7518 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 4.7588 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 -0.6383 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 2.6901 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -8.0659 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -7.1905 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -7.3708 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1335 0.0954 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7587 3.3938 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 39 1 0 0 0 0 5 21 1 0 0 0 0 5 54 1 0 0 0 0 6 22 2 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 38 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 M END > 60186695 > 1 > 1 27 53 50 61 67 68 25 47 32 19 31 59 20 40 48 63 51 17 39 4 66 45 8 30 16 35 62 13 64 23 60 46 65 43 11 22 54 37 18 42 14 41 33 38 24 15 69 34 9 29 56 52 58 44 49 3 7 12 5 2 70 57 21 28 6 55 26 10 36 > 53 1 1.45 10 0.03 11 -0.55 12 0.16 13 0.31 14 0.31 15 0.3 16 -0.16 17 -0.33 18 0.48 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.65 47 0.27 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.37 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.36 8 -0.75 9 -0.66 > 8.2 > 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 12 13 14 rings 5 10 16 17 19 20 rings 6 19 20 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 9 12 15 16 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396604700000001 > 102.4006 > 76.326 > 10258939 38 17753632413712013515 10290309 65 18125180457144042416 10305334 12 17313657269537373488 10653451 467 18261949640583437844 10673678 19 18411976987784683873 10675989 125 18340773649957658304 11115154 58 17688878536257272589 11331351 85 17188989920942064076 11720765 8 18051689949719122255 12422481 6 17749388230272765956 13540713 4 17969809456728467707 13692114 37 18263638627097126733 15082195 135 18339643322171570347 15324884 4 17751952205652625899 15439362 3 18411134693585650701 15950262 2 15433744187483721862 16114785 44 17910666893230496684 16988056 13 18191586341675388132 19246450 95 18263913514622764032 19304144 158 18188198889028909005 19304671 126 18043799898272938461 19319366 153 18273208716201906285 20554085 129 18200860881497042744 20775438 99 18336818724498609175 21304303 282 18054215811633511286 21859007 373 18261955262369392564 23569943 247 13753351603695874580 24771293 8 18053382102963566650 25025965 108 16336717884482775022 376196 1 18261113014591274704 4015057 19 17976281061409611523 4017518 198 18411707612770083286 4366758 6 18342449387821045552 4403749 210 18122342651818937160 44802255 64 18121793978272899844 45266715 3 18272657852898671460 46194498 28 18189611649647801799 5080951 261 17271731882011032646 508180 173 17538570907352366353 5171179 24 17976259041091081812 6004065 56 18267302028659317118 6058803 2 17701551601847577137 6371380 46 18341626936449794564 6669772 16 18342177790693589629 6695519 79 18126028163054740235 9981440 41 18265339580264544363 > 749.91 15.25 9.11 2.2 22.14 16.31 0.69 -25.52 -5.89 -14.68 -3.15 1.49 0.15 5.33 > 1637.141 > 413.4 > 2 5 10 $$$$