4898462 -OEChem-04202407093D 37 40 0 0 0 0 0 0 0999 V2000 5.0038 0.0548 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 0.5459 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -0.4323 -1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 0.0845 0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -1.0243 -1.2572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 1.7828 1.8642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 0.7475 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -0.8205 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 0.9308 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -0.9358 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 -1.5211 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 1.4809 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 1.4008 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 0.7330 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 -0.2812 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -0.0903 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 2.1369 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.7010 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 -1.2285 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2865 0.0191 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 -1.0069 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 -0.7796 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 -1.8057 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 -1.6920 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 -2.2892 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 2.2189 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 2.8913 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 2.0592 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6256 -0.3293 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3943 -2.0094 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1735 -1.5673 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 0.7203 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -1.1253 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 2.3226 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3061 -0.6914 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 -2.5164 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 -2.3140 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 3 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 4898462 > 0.6 > 1 5 4 6 3 2 > 34 1 -0.06 10 -0.06 11 -0.14 12 -0.11 13 0.09 14 0.09 15 0.77 16 0.05 17 -0.15 18 -0.15 19 0.14 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.12 5 -0.66 6 -0.85 7 0.03 8 0.49 9 0.49 > 2.2 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 4 6 9 cation 5 1 4 8 10 11 rings 5 2 13 14 17 18 rings 6 16 20 21 22 23 24 rings 6 4 5 7 8 9 15 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 004ABE9E00000001 > 78.1852 > 45.805 > 10 15 18340475747680190736 10076449 9 17918004854532350006 10692045 39 12103304650160546676 10693767 8 15140947415203575648 11545043 162 18410289181675735273 11578080 2 15696001930145131346 11646440 116 17346310484866342738 11796584 16 17971748866369635626 12035758 1 17845920884826080626 12236239 1 16081367436432652357 12403259 118 15626235610917223145 12616971 3 16702295775963340453 12633257 1 17346599703072988967 12760667 363 18410857659884659995 12788726 201 16081637890924487981 13288520 33 18186802474547914893 13402501 40 18411422812629439483 13544653 18 18272093816323577561 13673619 4 18412830183138702960 13782708 43 18410573951187825990 14294032 229 17097200629500146341 14341114 328 15913334628089762291 14386348 63 18410856568736165351 14848160 23 18408040727952569483 14849402 71 15912467139401614290 15183329 4 13695582261178854731 15188451 53 17967247585866355758 15238133 3 14261356876814124411 15475509 35 18189037743291357442 15510800 12 18189903183544330627 15880784 105 17917426579708439259 17138139 8 16516527857885808627 18222031 100 17095240324124838492 18335252 98 18413111646322443854 18681886 176 17385725828737238908 18769570 83 12679460880798185034 18785283 64 18130502050399270472 193927 3 18334304188417708841 20281389 69 11312054340083574822 20374829 77 18186522120663007511 21033650 10 16877938292388839653 21049683 271 18342459270989537384 21054139 6 17312822663197748690 21150785 3 17022907852538604174 21267235 1 17775288223703506318 21307412 95 18040992999669183547 21623969 137 17988925557093174878 21756936 100 11743832543721720429 22224240 67 16702014279501133926 22393880 68 13696163949784555536 23402539 116 17603868871052537221 23522609 53 18122096214589626828 23557571 272 18334289830242312061 23559900 14 17894914082818278485 239999 70 18334573590014672864 2838139 119 8430316792716155243 2916195 48 9943806681927478579 29717793 49 16081369622845422958 3004659 81 17095521829334884679 38570 142 16126967641365382840 465052 167 18343866619527357798 5104073 3 17773593819965310418 59682541 35 18201431502810232338 59755656 215 18113334198159361331 636775 8 18341343193709570926 7495541 125 18413109468114440228 8863177 126 18340768242483095218 > 461.36 16.45 1.95 1.32 1.28 0.3 0.13 -11.4 1.41 -1.16 0.13 0.31 0.12 2.13 > 1032.846 > 243 > 2 5 10 $$$$