60187453 -OEChem-05092402323D 71 76 0 1 0 0 0 0 0999 V2000 3.7929 2.6768 2.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 -0.1143 -3.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -5.2999 0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5937 0.9299 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.9213 0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 1.1759 -0.9425 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3391 -2.3795 -0.6945 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 1.0459 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 1.5305 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 1.6369 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 1.7479 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.5008 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.0212 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 -0.2643 -1.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6483 -1.5592 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 2.3998 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 2.5601 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -2.7356 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 3.2894 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9414 3.6683 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 1.4489 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -0.4210 -2.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 3.8707 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -1.6662 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -3.3312 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -4.0049 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 1.3113 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -2.9302 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 -4.0808 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 2.3146 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 0.1800 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 2.1866 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4086 0.0518 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 1.0552 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -6.4406 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0893 -0.2523 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 0.7686 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 2.3842 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 2.5459 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 0.9385 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 1.6944 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 2.8232 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -0.6925 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 1.5889 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 2.6469 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 4.0510 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 4.5352 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 3.3470 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 2.4819 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.8165 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 -1.4513 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 0.2226 -3.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8068 4.9036 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 3.2478 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 -0.7855 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -3.8585 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -2.8316 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -4.0311 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -4.8668 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -3.0056 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -0.2274 -4.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 3.2005 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3857 -0.6080 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 2.9712 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 -0.8521 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -7.3224 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 -6.5535 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -6.4291 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8231 -1.1505 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7747 -0.3147 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1821 -0.1853 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 61 1 0 0 0 0 3 29 1 0 0 0 0 3 35 1 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > 60187453 > 1 > 1 27 28 24 31 29 22 26 19 17 25 13 11 6 10 23 14 20 7 30 8 15 18 9 3 12 5 21 4 16 2 > 40 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.58 17 0.05 18 -0.15 2 -0.68 21 0.41 22 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.36 5 -0.51 55 0.15 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 7 0.05 8 0.16 9 0.22 > 9 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 17 19 20 23 rings 4 5 8 9 10 rings 5 7 12 13 15 18 rings 6 15 18 24 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396633D00000001 > 115.7165 > 66.153 > 10006869 2 18130791105961804809 10165383 225 18340773744552946880 10169797 241 18194709028515179443 10190206 1 18054498372899272829 11007060 377 17841152461098517448 11136131 41 18334571360605458194 11297750 10 17680991786363617781 11445158 3 18197204854630439526 12788726 201 17472428019951027892 12977781 61 17823726155422971987 13140716 1 18410569613460747986 13540713 5 17987213617509703775 13782708 43 17533788105023413683 14400156 96 18408606934009030149 14790565 3 18265335191277719012 14955137 171 17982452594469635894 15324884 4 17387395857987847231 15927050 60 18341896341729867046 16090146 7 18047177837477146972 16114785 44 17766556129097536800 16992610 120 18192450760671021564 19315958 150 18334863810367893393 19319366 153 18342176682872004556 20505436 4 18060139881351897565 21120745 212 16893439546524631612 21130935 74 18336558119262966041 21756936 100 18128817623669486716 21796203 349 17909292198838072898 23559900 14 18042693789216341861 244849 19 17823403900079866845 249999 5 18411421674462476088 25147074 1 17916567809270820221 283562 15 17908685573245875015 3178227 256 18409728422967706730 32027 91 18045217134010356771 3411729 13 18411142428431698464 38570 142 17988372549567355813 4058900 60 18341345438948883608 4403749 210 18048036560301250689 469060 322 18191852613317632453 5265222 85 18050576428125148920 563151 40 18269000954269841980 59755656 520 18268147733268293788 6523845 18 18260561030370160740 6673363 416 17619080435153862118 6679774 75 18260537932363409026 6691757 9 17977635896955265128 6697151 62 17758933953917052447 6703917 75 18265915711884962604 9555976 147 17402297853435465984 9896288 288 18123475148283966867 > 702.44 14.99 6.98 1.71 19.61 11.53 -0.97 -16.41 6.76 -14.42 1.53 1.13 -0.29 -1.18 > 1532.911 > 386.1 > 2 5 10 $$$$