9251567 -OEChem-04262410353D 43 46 0 0 0 0 0 0 0999 V2000 -1.3692 0.3508 -0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.4060 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 1.1599 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 -2.0182 -0.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -0.9829 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -0.9921 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 0.6444 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 1.9721 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1439 -1.0237 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 2.1860 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 -0.9683 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 -0.0802 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 3.0527 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -1.0318 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 3.5017 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 -1.0506 2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 -0.9762 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -1.1735 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 4.3573 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 -1.0080 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 4.5817 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -2.4105 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -1.0333 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -3.4483 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 -3.2031 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 -1.5750 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 -1.4958 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 1.0304 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -0.9409 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 2.9235 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1584 -1.0576 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 3.7043 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 -0.9446 3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -2.0024 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 -0.2234 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 -0.9570 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 5.1950 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2296 -1.0143 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 5.5970 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -2.5904 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -0.1043 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 -4.4178 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 -3.9793 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 4 23 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 9251567 > 0.8 > 1 36 15 34 30 31 20 26 27 38 8 21 29 16 12 24 25 19 10 37 7 9 32 23 33 11 6 18 3 13 14 35 17 28 4 22 2 5 > 36 1 -0.87 10 0.31 11 -0.15 12 0.62 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 28 0.4 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.51 6 -0.14 7 0.41 9 -0.14 > 4 > 8 1 1 donor 1 4 acceptor 3 1 2 7 cation 3 2 3 12 cation 6 2 3 7 8 10 12 rings 6 4 18 22 23 24 25 rings 6 6 9 11 14 17 20 rings 6 8 10 13 15 19 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 008D2AEF00000001 > 87.0204 > 40.769 > 10411042 1 18339078190332558142 10622 236 17629456830741754703 1100329 8 18194120712010251673 11265709 11 18412263896074508526 11578080 2 17630865188671405249 11991303 11 17540261947213311845 12107183 9 18270973341245234489 12166972 35 18131064957439675723 12342043 65 17533241849644659619 12516196 113 18410853244020606238 12553582 1 18411133611127882598 12760667 363 18336265617876870570 12788726 201 17830445090427893675 13004483 165 18340757135956084958 13009979 54 17846228764776281155 13134695 92 18410294739489750693 13140716 1 18268994176648451520 13533116 47 18339644563902311723 13631057 29 18266180531468551126 13757389 114 17473845930901334436 13782708 43 17749957769096579123 13785724 45 18270695155601802407 138480 1 18410855494878413700 13955234 65 18196653110373566265 14739800 52 16629392734745358624 14767858 380 18262536844428488622 14790565 3 17616538792706467172 14866123 147 17833548994731595467 15042514 8 18051135787311174648 16087824 20 17978511936849992669 17349148 13 17704075118582798727 17818456 19 17703524194574638929 1813 80 18201451241709778374 18222031 100 18343577426125638270 20101258 96 18267592316687210744 20511986 3 17559950103563773073 20645477 70 18263354949107790475 20832881 197 18334011658126775539 21033650 10 13119129068118989518 21049683 271 18188783845729681884 21120745 212 18195542402304379444 2132832 1 18131636677563302577 21478907 32 18338795589952888756 21641784 216 18042707026152301964 22033318 11 17984454926267824321 221357 26 18261666009369841759 23536364 44 18044365042052126055 23559900 14 18337104678793322051 3004659 81 17967532325103062086 3091708 16 9283851224039702872 314194 84 18410578387683450806 3421961 26 18411418440299426096 345986 75 17988928859738312129 4015057 19 18336824299355194043 46194498 28 17458627868884763071 463206 1 18408040727589443126 513202 73 17983864371874522702 5309563 4 18411137987409491358 5969126 39 18339921490445456262 613672 6 18335695031656174970 77188 2 18411417285206963708 7970288 3 18339920416034602862 79837 15 17259622547995083128 9841814 1 18261096504863595880 9971528 1 18342731953238849201 9981440 41 17474942611602148537 > 494.56 12.07 5.32 1.14 11.31 6.45 -0.23 -13.65 1.53 -7.72 -0.46 1.83 -0.57 0.07 > 1099.106 > 258.8 > 2 5 10 $$$$