1187090 -OEChem-04242402163D 45 48 0 1 0 0 0 0 0999 V2000 -6.3365 0.6347 -0.8450 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 0.2063 -2.3232 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 -1.1348 -0.6348 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 1.0198 1.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 0.9912 0.4895 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 1.2585 1.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -4.0425 1.3159 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -0.1187 -0.3106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5619 0.0090 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -1.5087 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 0.5778 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 -0.4456 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 1.3314 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 0.7055 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 0.2415 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 -0.3304 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -2.5648 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -1.6802 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 0.6147 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 2.4108 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 0.9601 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 0.3697 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 2.7559 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 2.0306 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -3.8126 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -2.9675 2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 0.9392 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 1.3638 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 0.1854 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -0.0607 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2039 1.5081 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.8846 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -0.6881 -3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 -2.4476 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -0.8695 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4361 -0.2298 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 2.9883 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 0.0264 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 3.5895 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 2.3148 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 -4.6881 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -3.1742 3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 1.3819 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 1.0460 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 1.8167 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 11 1 0 0 0 0 4 43 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 28 2 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 33 1 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 18 26 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 1187090 > 0.8 > 5 26 54 45 43 36 49 30 28 38 47 57 50 11 44 29 20 55 32 7 48 51 3 17 53 46 37 56 25 52 2 40 33 27 42 41 35 34 19 16 1 39 31 4 15 22 13 8 18 9 10 14 21 6 12 24 23 > 43 1 -0.34 10 -0.14 11 0.08 12 -0.15 13 0.1 14 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 0.16 29 1.16 3 -0.34 31 0.4 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 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 5 -0.87 6 -0.62 7 -0.62 8 0.66 9 -0.14 > 5 > 9 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 6 13 19 20 21 23 24 rings 6 6 14 15 22 27 28 rings 6 7 10 17 18 25 26 rings 6 9 11 12 14 15 16 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 00121D1200000005 > 95.7481 > 45.718 > 11434127 23 18202282485622903021 11991303 11 17894919567370501314 121448 382 18410581695050361803 12160290 23 17898880055640614459 12236239 1 17022902389171359356 13052359 8 18187650266258121203 133893 2 17680428845084338675 13540713 5 17982162328433069273 13583140 156 16443640093603453937 13631057 29 18410853300814802807 13673619 4 14548444878397954405 13911987 19 17895203207332223493 15849732 13 17312820485670103630 173720 79 18187075166089697418 17980427 23 12324539644433544283 20197701 30 18259980461706691671 20554085 129 18337378375246675833 20567600 347 18337112263426128147 21033650 10 17699885893366172316 21796203 349 16970024383927093787 22122407 14 16370733616580907869 22393880 68 18127977399486324181 23569917 315 18260553303102379666 3380486 145 17552084312836359259 4015057 19 17703796959331273576 404807 78 17750792350331056779 4258327 124 17678189389249703748 4409770 3 18190190155567327955 469060 322 17823439226497151563 513202 73 10302998472983687172 5283173 99 18131072649414645380 59755656 520 18334006211802438686 6691757 9 18334862736224831170 7226269 152 18339079409892195675 9981440 41 18261683592712854875 > 554.17 12.95 3.41 1.81 3.64 3.94 0.16 -9.24 4.53 -2.56 -2.13 -0.06 0.46 -0.11 > 1237.59 > 294 > 2 5 10 $$$$