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Showing structure for FDB011469 (Moschamindole)
73074609 -OEChem-03242321503D 44 48 0 1 0 0 0 0 0999 V2000 -0.0438 -1.8886 0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 2.0068 1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 0.9981 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7354 -0.8007 -1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 2.7423 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 -0.6445 -0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 0.3827 0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6156 -0.4061 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -0.5648 0.8165 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9566 -0.1070 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.6879 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 1.0207 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 1.7603 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -1.1340 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 2.3864 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 -0.6261 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 2.6012 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2266 -2.6886 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 0.6386 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -2.4139 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 0.2202 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 -1.5282 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 0.1646 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 -1.5839 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 -0.7376 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 1.8898 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 0.4555 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -0.2738 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 3.1165 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 2.6112 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 3.5503 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 1.8155 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -3.6712 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 3.6647 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 1.1820 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 -3.1755 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -1.1660 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 0.9013 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 -2.1893 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -2.2897 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7164 -1.4807 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 2.4757 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 2.6018 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 1.3481 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73074609 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 33 35 15 5 23 29 32 22 38 16 37 30 6 34 21 24 31 40 8 14 36 13 39 28 26 17 27 25 18 11 12 7 20 19 1 3 9 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.36 11 0.08 12 -0.18 13 0.57 14 -0.15 15 0.18 16 -0.14 17 0.3 18 -0.15 19 -0.3 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 3 -0.36 33 0.15 34 0.37 35 0.15 36 0.15 37 0.27 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.45 5 -0.73 6 0.03 7 0.2 8 -0.14 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 5 1 7 8 9 11 rings 5 6 10 12 14 19 rings 6 16 21 22 23 24 25 rings 6 8 10 11 14 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 045B07B100000004 > <PUBCHEM_MMFF94_ENERGY> 79.7002 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.007 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17828483566560073186 10693767 8 18341892962034106902 10906281 52 18261969539299009700 11578080 2 18057014991986505512 12035759 4 18342185448689038512 12236239 1 18272652328969114162 12730499 353 17967531320006621619 12788726 201 17916317051515563073 13140716 1 18189339142562798626 13782708 43 16732993019940835907 14464042 87 18271534091215525216 14790565 3 18339651035890603705 1601671 61 18131350769679077915 17349148 13 17346596391890502543 17818456 19 17987525797054957169 20511986 3 18273205404893078700 20612939 158 18333730251479067197 21033648 144 18041558164685526213 21033648 29 16588295112176685477 21120745 212 15511900441492105690 21304303 64 17749683964377298196 221357 26 18261098669827904029 22289505 5 18114731664457780750 23402539 116 18342738507812824878 23557571 272 15195297382638921841 23559900 14 18336259158250643706 24771293 8 18341326786797291344 2748010 2 16029298620796963474 3004659 81 18342455915875721974 335352 9 18261116283958451862 34797466 226 16415195736593313514 34934 24 18342459244517294898 46194498 28 17821721780016449117 474 4 18188208809400523046 484989 97 17973171908999011866 543358 83 18409732850382591206 6034566 193 17246142952224885972 70251023 43 18119527627015785274 7164475 11 18267864969932762618 7471813 234 18342448232268484228 9981440 41 17332229304972977833 > <PUBCHEM_SHAPE_MULTIPOLES> 501.63 11.08 2.93 1.33 8.27 0.67 0.06 0.11 2.58 -2.02 -0.19 1.17 0.26 -2.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1132.673 > <PUBCHEM_SHAPE_VOLUME> 264.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011469 (Moschamindole)
