5281034 -OEChem-03292404333D 56 59 0 1 0 0 0 0 0999 V2000 -5.4048 -1.3210 0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 0.7676 -0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -1.6464 0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 0.7167 -0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0316 -0.6313 0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9912 0.9275 0.2931 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0825 -0.2273 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4146 -0.0586 0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4780 -0.4870 -0.3592 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1612 -1.7530 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -1.6260 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 1.3520 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4897 1.7348 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 2.2961 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 0.9985 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 2.4863 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -0.8092 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -1.1093 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 -0.2425 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 1.6248 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 -0.7963 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -0.8755 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 0.5224 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -1.8435 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.7364 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 0.9114 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 -0.1362 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -1.7245 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -2.7354 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.8712 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.3949 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 1.3743 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 2.6391 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 2.0419 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 3.0987 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 2.4084 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 1.1190 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 1.4517 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 3.4474 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 2.5550 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -0.7432 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -0.0572 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -1.7942 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -1.0907 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -2.1180 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 -0.0836 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 0.4474 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -1.2589 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 1.7605 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 2.5534 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 -0.6174 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 -0.1925 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -1.8557 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 -0.9716 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -2.8880 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 -0.7012 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 54 1 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 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 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 55 1 0 0 0 0 M END > 5281034 > 0.6 > 1 > 12 1 -0.68 18 0.14 2 -0.57 20 0.06 22 -0.12 23 0.49 24 -0.07 3 -0.53 54 0.4 55 0.15 56 0.45 9 0.28 > 1.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 5 4 5 9 13 15 rings 6 4 5 6 7 10 11 rings 6 6 7 8 12 14 16 rings 6 8 12 18 20 22 23 rings > 24 > 7 > 0 > 1 > 0 > 0 > 1 > 5 > 0050950A00000001 > 91.8485 > 40.684 > 10366900 7 17458059391714548225 10622 236 17844221112036581807 11578080 2 16843030090501159938 12011746 2 18334852831840322685 12107183 9 17689998933946551194 12166972 35 17988641947549301889 12236239 1 18040155106518476470 12403259 226 18340763849396293401 12788726 201 18195522584935119873 13224815 77 18202850958719162573 13288520 33 18340488880629910823 13544653 18 18409737256950686028 13862211 1 18413385427883761566 14790565 3 18338242556894811816 15099037 51 18410855443138372191 15183329 4 18408887304608536894 15188451 53 16128076945713057781 15196674 1 18410857650582802692 15536298 74 18342455975699230880 15788980 27 18411139125554017686 16752209 62 18337099090866692529 16945 1 18194969775335725537 17349148 13 17918275367760718215 17492 89 18196084680327231343 17857418 61 18413103940491445862 18186145 218 17531243967669310681 19591789 44 18410291389193563970 19862831 5 17894347774131463562 200 152 18201720660813346617 20645477 70 18335418010311960694 20775438 99 16978106254137312375 21033648 29 17968081063041012077 21236236 1 18339924818744566685 21267235 1 18411145731287838318 21279426 13 18336263431722069421 21682296 61 18270688545678983694 221357 26 18409725175571620965 221490 88 18191874632712378169 22393880 68 18113887252665660341 23402539 116 18342734079094641054 23522609 53 18126597645390297553 23559900 14 18341887541041041128 2871803 45 18187362117096949804 3004659 81 18260551091937026350 3286 77 16988553628328285675 335352 9 18411418367812704389 34934 24 18340201994590512612 350125 39 18412548704579161945 4214541 1 18411419484045200101 474 4 17458914859084972868 4921388 177 16298680472334040561 5104073 3 18412547600070726784 5283173 99 18115300077441317101 559249 180 18337105648975785298 633830 44 17530965825771773016 7495541 125 17703783739105197552 9709674 26 18264488558649689147 > 476.3 11.66 2.26 1.09 3.62 0.66 0.19 -3.65 -1.82 0.65 -0.02 -0.75 -0.26 -0.25 > 1017.857 > 262.4 > 2 5 10 $$$$