44142630 -OEChem-04242411543D 72 77 0 0 0 0 0 0 0999 V2000 -10.0299 1.0228 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -1.7358 1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 0.8382 -2.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 3.7839 2.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -2.2412 -0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3783 0.1595 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 -1.4220 0.4999 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1801 0.6443 -0.6106 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -0.7698 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -0.0680 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -0.9997 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.1312 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.3761 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -0.8106 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 1.3490 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -1.3567 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -3.1226 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -3.4969 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -2.7084 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6881 1.5936 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3722 -0.7292 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.9602 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1187 1.8382 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7667 -0.3604 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.0683 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -1.3708 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 1.8852 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 2.1873 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0340 -0.2240 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.7602 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 0.2427 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 -1.1889 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9482 0.1137 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 3.2599 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 3.5620 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 -0.4467 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 4.0984 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2490 -2.4832 2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 1.3825 -3.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 2.8698 3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.6812 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 -4.1778 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -3.3695 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -3.8250 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -4.2443 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -3.4852 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 2.2022 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5730 1.9194 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3204 -0.6229 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1895 -1.7795 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3926 2.8846 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2306 1.6334 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8828 -0.5785 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5201 -0.9420 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 0.3374 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -1.9229 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.1978 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 1.7879 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -2.7184 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 0.9511 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 4.2148 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -0.3049 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 5.1700 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -2.8492 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -3.3639 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -1.8516 3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2852 1.9306 -4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 2.1059 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 0.5947 -3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 3.4570 3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 2.1571 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 2.3716 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 32 1 0 0 0 0 2 38 1 0 0 0 0 3 33 1 0 0 0 0 3 39 1 0 0 0 0 4 34 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 7 29 2 0 0 0 0 7 30 1 0 0 0 0 8 29 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 33 1 0 0 0 0 25 55 1 0 0 0 0 26 32 2 0 0 0 0 26 56 1 0 0 0 0 27 34 1 0 0 0 0 27 57 1 0 0 0 0 28 35 2 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > 44142630 > 1 > 5 25 47 40 30 55 33 37 44 48 50 39 15 32 27 57 53 45 31 34 56 46 28 58 14 36 20 54 7 9 18 26 16 4 29 41 21 38 8 13 23 6 49 17 22 12 43 24 1 19 52 3 10 51 35 11 42 2 > 49 1 -0.56 10 -0.05 11 -0.2 12 -0.15 13 -0.15 14 0.05 15 0.05 17 -0.15 18 0.26 19 -0.15 2 -0.36 20 0.37 21 0.37 23 0.28 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.72 3 -0.36 30 0.16 31 0.16 32 0.08 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.36 40 0.28 41 0.15 42 0.15 46 0.15 5 0.05 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 -0.62 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 acceptor 4 6 7 8 29 cation 5 5 9 10 11 12 rings 6 1 6 20 21 23 24 rings 6 14 25 26 32 33 36 rings 6 15 27 28 34 35 37 rings 6 7 8 22 29 30 31 rings 6 9 12 13 16 17 19 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A1902600000005 > 156.9892 > 66.069 > 10 15 17967538956827693463 10050765 1 18123751121597176463 10162869 55 18343574154389116391 10439779 11 18342455902811290226 11456790 92 18261109643242628403 11607047 141 15574980742132261832 11966995 178 18273222989206256015 12664476 115 18260265232073247277 12788726 201 18335990775447431714 12925494 130 18338234972747094491 13560911 43 18408603630957094545 14040222 383 18339922606905429457 14068700 675 18202281394590439648 14118638 360 17631458873948612691 14537116 161 18271257074852497236 14725015 67 18260822666660659545 14849402 71 18335988631567966565 15419008 145 18263073324161140009 15439362 3 18122629615837750468 15840311 113 15123505913459572472 16087824 20 18409732837577220204 16090146 7 16773530944527071527 19301679 30 18119521043121044898 20642791 105 17972864884015607508 20642791 239 18046652241851590604 21033648 29 18263639722651059057 21133410 230 18270669884984651192 22311459 1 18412825776486588855 22899556 56 17056392199921840050 23559900 14 18338236071636223383 23576562 1 18194411210443557735 24771293 8 18129644427202832234 24893992 56 18410292528283524955 249057 3 18272934938397388015 27425 322 13109814229858192352 3178227 256 18408321073178957435 3411729 13 17985820674397130104 350125 39 18408606967808702885 4073 2 17895486886286974939 4093350 32 17060058190099212860 4112364 45 17346310544378985225 > 779.78 25.4 4.25 1.85 66.17 2.61 -0.31 2.19 -1.9 -4.93 -1.27 -5.62 1.15 -0.63 > 1730.868 > 418 > 2 5 10 $$$$