28204 -OEChem-04192404183D 55 58 0 1 0 0 0 0 0999 V2000 -4.9795 1.2125 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 0.2290 1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -0.6238 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5721 0.6424 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4054 -0.7700 -0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4155 0.5297 0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9664 0.4649 0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8960 0.5354 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7758 1.8748 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 1.8396 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -1.7214 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 -2.0307 0.1627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2440 -1.0404 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -2.0323 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -0.7763 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 0.6812 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 1.7341 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 0.8433 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 0.6799 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -3.3665 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 1.6312 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 -0.8672 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 0.3307 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -0.5399 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -0.8389 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 0.5188 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 1.9298 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 2.7944 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 2.0015 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 2.7012 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -2.5119 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -2.1752 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -2.0050 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -1.2297 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -1.4683 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -2.1613 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -2.9088 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -0.1495 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 1.6088 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 0.6397 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.7995 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 2.6819 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 0.6312 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 0.3038 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 1.9191 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -0.0435 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 1.6786 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 0.5244 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -4.1930 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 -3.6258 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -3.3498 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 2.1541 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 2.4550 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 1.6935 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 -1.8218 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 M END > 28204 > 0.6 > 1 > 11 1 -0.68 14 0.14 15 -0.28 2 -0.57 21 0.06 22 -0.14 23 0.49 52 0.4 55 0.15 7 0.28 8 0.14 > 1.8 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 7 11 13 rings 6 3 4 5 6 9 10 rings 6 5 6 8 12 14 15 rings 6 8 15 17 21 22 23 rings > 23 > 7 > 0 > 0 > 0 > 0 > 1 > 5 > 00006E2C00000001 > 86.4801 > 35.612 > 10062212 137 18335136531378172179 10411042 1 17114664575920439750 10759866 29 17896048813720895492 10967382 1 18410576149867897814 11132069 177 18334863805276028839 11370993 70 18410288086374288835 12011746 2 18411702072008978980 12403259 415 18334853909777257484 12403260 363 18268141148697975678 12403814 3 17749390382193280197 12553582 1 18337129898772848661 12633257 1 18341042000015394336 12788726 201 17768811214356131343 13140716 1 18337393862787682704 13224815 77 18411142441274051445 13675066 3 17894916230254167753 14178342 30 18340497715794357153 14223421 5 18266460901646493757 14341114 176 18410013209100328352 14341114 328 18202006550921836416 14787075 74 18201432627168334962 14790565 3 18338245984721968692 15163728 17 15050349804484816177 15196674 1 18410293626866386890 15209289 33 18343864445873037945 15209294 21 18131638871864147257 15309172 13 18411146844069262603 15375358 24 18335702711225874473 15536298 74 18271531905298554918 15788980 27 17603585239902166161 16945 1 18266178318652818151 17349148 13 18113900476690707508 1813 80 16950561061367861910 18186145 218 18341902874237376468 18222031 100 10737569478963099033 19591789 44 18338516468518295875 200 152 18272360989064149295 20600515 1 18271533090783797208 20715895 44 18116424848320387053 21033648 29 18263623148399313104 21267235 1 18336836371759150698 21421861 104 18043249033243846410 22182313 1 18043529417272483462 23184049 59 18334858316260299846 2334 1 18337679727511373431 23402539 116 18271798059973706188 23557571 272 17987527063901400318 23559900 14 18200049416609644124 23569917 315 18412826897484356359 26918003 58 18334290963696673705 2748010 2 18336275577910928255 2838139 119 15697134388672289824 296302 2 16343704326466245156 335352 9 18410854344096282094 34934 24 18341045225540783311 350125 39 18336833000710814468 3680242 22 18337111164024939410 392239 28 18272090521461157064 4340502 62 18412271618942586987 474 4 18343021086026152162 474229 33 18411133658145344714 5104073 3 18409731789325203482 58807428 26 18408605842395792394 59755656 215 18338239258776374406 633830 44 18059582364352595028 6438718 38 17844529018304938758 69090 78 18410007771234121850 7064713 232 18413670218743809056 7364860 26 18197501727155031038 9709674 26 18410862048640175127 > 461.59 9.47 2.51 1.22 2.56 1.58 0.21 -2.63 -3.13 -0.08 0.11 -0.32 -0.37 -0.09 > 985.629 > 256.1 > 2 5 10 $$$$