65709 -OEChem-04262400163D 54 56 0 0 0 0 0 0 0999 V2000 0.2042 0.7742 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 2.1680 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -0.6406 -0.7432 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 2.0521 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -2.3214 -0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 0.2262 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 1.2155 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -1.8697 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 2.7608 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 3.0072 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -0.2536 -1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 -1.2061 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -2.6795 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -0.8131 -2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -2.2949 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2528 3.5851 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 2.2935 2.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -3.8962 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -0.0213 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -3.5084 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -4.3096 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 1.3644 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 -0.6781 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 2.1011 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 0.0586 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 1.4482 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3443 1.4377 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 0.7500 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -0.3539 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 0.6265 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7857 1.8212 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 2.0641 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 3.3994 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 3.7349 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 3.5663 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -1.7244 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -0.2577 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -1.7050 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 4.4935 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 3.0047 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4091 3.9126 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 2.9962 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 1.4640 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 1.9190 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -4.5306 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -3.8242 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -5.2532 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 1.8906 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -1.7604 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.1836 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -0.5117 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9023 2.1672 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0732 0.9108 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 0.7675 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 28 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 13 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 65709 > 1 > 3 8 32 33 19 9 36 12 27 35 16 31 14 5 6 21 30 28 26 17 29 1 11 10 20 4 15 34 25 13 18 24 22 23 7 2 > 33 1 -0.57 10 0.27 11 0.63 12 0.39 13 0.18 14 0.2 15 -0.15 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.48 38 0.15 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 0.3 7 0.27 8 0.12 9 0.27 > 8 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 acceptor 6 19 22 23 24 25 26 rings 6 3 5 8 11 12 13 rings 6 8 13 15 18 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000100AD00000003 > 77.986 > 35.551 > 10794284 68 16758354093386654934 11059048 146 18119803871038287912 11070050 100 18409452504945558008 11399510 152 18044400274397213465 1200032 147 17702689690739294729 12160290 23 17471546186261949414 12293681 160 17546129336417675983 12390115 104 18119254097801522300 12633257 1 18196655086765423339 12788726 201 17469311995624662822 13140716 1 18260256465190888654 13583140 156 18044932364667188239 13878862 14 18120635965054348093 14251757 17 16342575252779421128 14565420 104 18410584989327454537 14739800 52 17844788434260350169 14790565 3 18333450963289589372 14849402 71 18335706009998323082 14950920 106 18193005824905036481 14955137 171 18124032317512023206 15142526 21 18269553999844387505 15475509 84 17761494690417427217 16989713 51 8861576078896929656 18785283 64 18260541187389156866 19438510 23 17703503406473886456 20642791 268 18056457492251513102 20739085 24 18040712559198875428 21033650 10 17841430638109868012 21756936 100 18198343055766982380 21796203 349 18045221527267009714 283562 15 17903631126878161646 3178227 256 18261962843249725626 38570 142 18269855210364648004 394222 165 18343305829605298483 474144 1 18058455292110072409 5104073 3 18336838481542479443 5252454 2 18343298184553118013 56616090 278 18339935796311496198 57307002 182 18340197489291021923 57634706 229 18049181126663507876 6703917 75 18046364177825179668 7288768 16 18339926042493410081 7808743 9 18120094146271411852 79837 15 18046333395710400650 > 528.97 11.37 5.38 2.08 10.7 3.53 0.68 -14.03 5.63 -7.36 2.32 0.09 -0.94 -2 > 1119.923 > 296.3 > 2 5 10 $$$$