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Showing structure for CHEM019999: Minodronic acid
130956 -OEChem-10201903203D 32 33 0 0 0 0 0 0 0999 V2000 -2.9119 1.2397 -0.3957 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -1.5486 0.6236 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 0.8080 1.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 2.7345 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 1.2142 0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 -1.3720 1.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -2.2420 -0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 0.8396 -1.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -2.2789 1.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 0.2674 -0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -1.8333 -0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 0.1567 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 0.2383 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.4068 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -1.6766 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -0.6544 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 1.5923 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 -0.1903 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 2.0217 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 1.0906 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -0.2533 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 1.2821 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 0.7785 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -2.4986 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.2470 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 3.4873 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 1.6909 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -2.1621 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 -3.1899 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 -0.8754 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 3.0425 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.4619 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 130956 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 9 8 6 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 1.24 10 0.33 11 -0.57 12 0.28 13 0.18 14 -0.33 15 0.08 16 0.14 17 -0.18 18 -0.11 19 -0.15 2 1.24 20 -0.15 23 0.4 24 0.15 25 0.15 26 0.5 27 0.5 28 0.5 29 0.5 3 -0.68 30 0.15 31 0.15 32 0.15 4 -0.77 5 -0.77 6 -0.77 7 -0.77 8 -0.7 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 16 cation 4 1 4 5 8 anion 4 2 6 7 9 anion 5 10 11 14 15 16 rings 6 10 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001FF8C00000001 > <PUBCHEM_MMFF94_ENERGY> -27.6541 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.171 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18413385453832984788 10608611 8 18412544310247083540 1100329 8 16174254943177442576 11370993 70 18409440371488652146 12077114 3 18335699459787892946 12500047 106 18259981557128684318 12633257 1 18335130969474658600 12670545 47 18408605855343666460 13380535 76 18412256229578899852 13583140 156 17967805059361701168 13693222 15 18265337385647161842 14178342 30 17676492756365217778 14223421 5 18339648961479304778 15219456 202 18413112770548522098 15375358 24 18411695470148509076 15420108 30 14820661545679055680 16945 1 18201166438085836398 18186145 218 18268713814078391229 19049666 15 18265060141128763602 200 152 17632569470169165279 20681677 76 18340481274554072324 21501502 16 18337675325085213172 23402539 116 18335689551599223245 23419403 2 14904492168908406583 23557571 272 18260268589940743057 23559900 14 18412260598035607738 2748010 2 18338530689144340326 4340502 62 18266195937563721705 474 4 18272368642042165080 5104073 3 18411411848094274712 6049 1 18269014049424771606 69090 78 18411981330487328079 81228 2 18041856119968891251 9709674 26 18342457010854713406 > <PUBCHEM_SHAPE_MULTIPOLES> 368.24 7.32 2.52 1.27 2.12 0.04 -0.07 -2.34 -1 -0.81 -0.12 -0.86 0.24 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 751.487 > <PUBCHEM_SHAPE_VOLUME> 214.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019999: Minodronic acid
