41316073 -OEChem-05102417043D 64 68 0 1 0 0 0 0 0999 V2000 1.8635 3.9321 3.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 -2.5468 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 2.6496 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -3.3632 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -1.9023 2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 2.1094 1.0850 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7896 0.7659 0.4293 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3621 2.5911 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 2.1239 2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.3821 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 3.9725 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 3.5293 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 0.6108 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -0.9375 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 1.3684 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 -1.2210 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 1.0688 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -2.1673 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 -0.2554 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -0.2542 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 1.3350 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 -3.1087 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.3948 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 1.1943 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 2.0491 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -0.5839 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 0.3294 -2.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -2.4346 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 -4.5505 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 1.7219 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5488 0.4116 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 0.1786 -4.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -3.7158 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -4.8877 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 2.8013 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.1071 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 2.6774 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 1.8700 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 1.4022 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 1.8289 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 4.3203 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 4.7066 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 4.2537 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 3.5526 4.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -0.7934 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 2.0269 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 -1.0669 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 1.7647 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 3.0899 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -1.6000 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 3.0940 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -4.8013 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 -4.8746 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -5.1227 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 2.4943 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5837 0.1679 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -0.6272 -4.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 1.1042 -4.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -0.0531 -3.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 -3.9991 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -2.8730 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -4.6219 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -5.7298 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -5.2153 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 51 1 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 6 1 M END > 41316073 > 1 > 1 6 5 4 2 3 > 40 1 -0.56 10 -0.14 11 0.28 12 0.28 13 -0.14 15 0.08 16 0.14 18 -0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.04 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.81 29 0.18 3 -0.53 30 -0.15 31 -0.15 32 0.14 33 0.28 35 0.45 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.45 55 0.15 56 0.15 6 -0.96 7 0.79 8 0.5 9 0.5 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 cation 1 6 donor 5 2 14 16 18 22 rings 6 1 6 8 9 11 12 rings 6 10 14 15 16 17 19 rings 6 13 20 21 23 24 27 rings 6 17 19 25 26 30 31 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02766EE900000001 > 99.1521 > 55.958 > 10764073 3 18121748812708181848 1100329 8 17621306949581523585 11049842 53 17968370264542263210 11093857 51 18041557052426627655 11578080 2 17838643371479935553 11582403 64 17412715656227589793 12788726 201 17698190381568026628 13009979 54 17834959667886664674 13140716 1 18193820764157044803 13149001 5 18272379714589186581 133893 2 17320176055061354654 13617811 41 18041554854310674973 14068700 675 17832694682824242742 14114206 34 17912399521882871172 14725015 67 17904488750606888290 14856354 85 16606010727314066624 14955137 171 18124302810626233523 15082195 135 17895461576107308621 15230672 131 18121194723626234032 15324884 4 16905817831071176256 15775530 1 17767697417745729860 16114785 44 17124007856560648008 17980427 26 18055039238120561733 1813 80 15984007885027558268 18336668 15 17900810557572137570 18915476 22 17272019949372425381 20101258 96 16912894000492770180 20600515 1 17200490945828853177 20642791 178 17899138217961493205 22149856 69 18187917337370483117 22182313 1 17980203307517494343 23419403 2 17698746996418176165 23559900 14 18266186208687544236 3380486 77 17682407944355518966 376196 1 17484501688195100753 5265222 85 18117556447833356536 550186 7 17403725039984640256 6086070 43 17915164738557219165 6669772 16 18269536381756475397 9658208 31 18337393867990141003 > 665.38 7.71 5.88 3.23 7.57 4.57 -1 -0.69 -6.95 -3.43 6 -4.75 -3.18 0.55 > 1466.065 > 359.9 > 2 5 10 $$$$