4011 -OEChem-05042413313D 44 47 0 0 0 0 0 0 0999 V2000 5.1037 -0.5222 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -0.4514 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 0.7465 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -0.4287 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 0.2767 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 1.0251 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -1.1504 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.1494 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 1.6570 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 -0.4996 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -0.4777 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 1.7469 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -2.2938 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 2.9869 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -0.9880 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 -1.1591 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 3.0853 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -2.7838 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 3.7000 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 -2.1371 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 -1.1834 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 1.2472 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.4477 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 0.1242 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 1.1296 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.4191 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -1.1453 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -2.2033 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 -0.6082 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 0.5942 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 1.3008 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -2.8138 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 3.4671 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -0.4893 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -1.0957 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -2.2205 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 3.6513 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -3.6770 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 4.7397 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -2.5343 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 0.4597 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 -1.1304 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1889 -0.6913 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -2.2328 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 1 41 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 4011 > 0.6 > 1 4 3 7 8 5 2 6 > 26 1 -0.9 10 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 0.27 3 0.29 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.36 6 -0.14 7 -0.14 9 -0.14 > 4.4 > 5 1 1 cation 1 1 donor 6 6 9 12 14 17 19 rings 6 7 10 13 15 18 20 rings 8 2 3 4 5 6 7 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000FAB00000001 > 76.4633 > 25.393 > 10906281 52 18129954355921771109 1100329 8 18339085895525389257 11036077 51 17905605506464391930 11315181 36 18186802444973961998 11578080 2 17823120393325363869 11680986 33 17975974577344406803 12293681 160 17980457002461663893 12596602 18 17968360296751176274 12788726 201 18267856181870538729 12969540 37 17614283694405163330 13027679 85 18409164433041277709 13134695 92 18196657508741531815 13140716 1 18341338850568927273 13631057 29 18114181960732736874 14142880 1 17824546274906438516 14787075 74 18124303909958552061 14790565 3 17979641134653363457 14817 1 13757227596208318749 14863182 85 16098833547775641595 16945 1 18115320994237574823 17804303 29 18261677085842922347 17980427 23 17417831555583714241 1813 80 17774455970051224028 18927931 339 18201718410857476710 20510252 161 18335983051930604274 20600515 1 18263100897450019887 21041028 32 18343587373101025881 21339142 36 18410569595737384614 21524375 3 17192622716119391504 2297311 6 18340499906528780830 23175994 123 18341613741170589478 23419403 2 18191288580546558037 23557571 272 18341339890436134158 23558518 356 18051704239333980094 23559900 14 18187639271315338476 2748010 2 18193815249587880197 3759504 43 18047471127809096668 497634 4 18113909226188125078 531348 171 17629756782968114718 59755656 520 17972603182493230278 7364860 26 17906742753764325779 81228 2 18054255166276224201 9981440 41 17771332077271043254 > 427.19 7.2 3.73 1.42 14.74 3.22 -0.67 -6.71 0.51 -2.01 2.01 -0.62 0.13 1.05 > 939.544 > 225.9 > 2 5 10 $$$$