66835880 -OEChem-04192414533D 48 51 0 0 0 0 0 0 0999 V2000 0.5810 0.4608 -1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 -2.4951 -0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 -0.9568 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 2.6437 0.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 1.8448 0.8604 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 0.6025 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 1.3906 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 1.1594 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -0.2297 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 -0.7018 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -0.4714 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -1.2303 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 0.8368 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 0.2325 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 -0.4599 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.4254 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 0.1973 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 2.4505 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -0.1944 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 0.4284 -2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4355 0.5422 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 3.1442 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 -1.7479 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 0.2792 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 -2.0107 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2778 -0.9973 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 -3.5529 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 -0.7396 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 -1.3162 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.4260 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.7615 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 0.3550 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 2.9178 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -0.3720 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 0.7610 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 4.1584 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -2.5509 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 1.0593 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9376 -3.0045 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2913 -1.2021 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4884 2.5616 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 2.0741 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 -4.4965 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -3.5937 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -3.4232 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 -1.1984 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5215 0.3320 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2326 -1.2055 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 7 2 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 21 1 0 0 0 0 11 23 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 66835880 > 0.8 > 1 31 20 33 6 15 14 19 32 22 7 26 17 34 30 24 11 28 18 21 2 23 10 25 29 27 13 16 4 3 8 5 9 12 > 39 1 -0.17 10 -0.15 12 0.08 13 -0.15 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.1 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.4 5 -0.9 7 0.31 8 0.08 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 11 21 23 24 25 26 rings 6 4 6 7 8 18 22 rings 6 6 7 10 12 13 15 rings 6 9 14 16 17 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03FBD5A800000001 > 132.8341 > 50.783 > 10 15 17417812885139481185 10076449 9 18113901551075960306 10316853 100 18186806902185255754 10319926 262 18342469119042805965 11456790 92 18201733860144803161 11545043 162 17894621548680576133 12107183 9 18198070183820788209 12166972 35 18334297603974959497 12236239 1 17275097362612686148 12403259 118 17775574152355925125 12422481 6 17560521686026822373 12516196 113 18410575068031874950 12596602 18 18202846569167894475 12616971 3 17703787067683973925 13402501 40 18113616785706538442 13533116 47 18411142463039129339 13668630 136 15864073213226227123 13673619 4 17822007610095629516 13685833 64 18259984872980606282 13782708 43 17822004307139100147 13785724 45 18057337093264090462 13914758 101 18260824900787406469 14211702 104 17751649977626543195 14251757 5 13118582769769287601 14251764 18 18335142020071862140 14294032 229 15431417462371564495 14528608 73 9151173147294006425 14849402 71 18268149936523648256 14931854 50 11314307201313331970 15064986 96 17202770281110779894 15250474 111 18058722658383258487 15348495 7 18339927129663409795 15475509 35 17677033695322916872 15475509 84 17775004540491978048 15961568 22 11743845758998824851 17980427 23 15769480028053765628 18222031 100 16371003053296394117 1979834 28 17632864092426255022 20505436 4 17558834133505307420 20567600 254 11095879380853843212 21049683 271 18187367666860069316 21150785 3 8286201643859059251 21424621 283 13182476456112042159 21781051 124 15575008299127515891 21792934 111 18410863166692441609 21859007 373 18189049808033911165 23522609 53 17751389246508481165 23559900 14 16733837526575215253 23569943 247 17822285718245684107 2838139 119 11239993451768729534 312425 54 18410581669592138851 3178227 256 18341325661652308290 345986 75 17916860206486586258 3472631 163 14117511082151271312 34797466 226 8646775495693536195 3633792 109 18336812157962722663 3663271 9 18201161048466375995 404807 14 17764884489478202619 4073 2 18262805201773496531 4144715 1 18271822185490777507 46194498 28 17603586352794334908 5104073 3 18200045053017621897 543368 44 11887680572500575595 6327066 14 9510585911061785922 86090 222 17749396944439871355 8863177 126 18114742749636788354 9555976 147 17703803526647537963 960060 61 11386354972476074453 > 548.66 18.78 2.77 1.34 11.38 0.24 -0.48 9.66 8.03 -3.28 0.46 0.58 -0.26 0.29 > 1219.96 > 293.5 > 2 5 10 $$$$