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Showing structure for CHEM025074: 12-Methyl-13-tridecanolide
534607 -OEChem-09042103243D 42 42 0 1 0 0 0 0 0999 V2000 2.0132 0.4345 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 1.5227 1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -2.6525 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -1.8508 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -2.4421 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -1.9503 -0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6459 -0.9927 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -0.3386 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 1.1394 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 2.0702 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 2.0385 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -0.8276 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 2.9267 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -3.3132 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 2.7255 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 1.5104 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 -3.7220 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -2.4027 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -0.8007 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 -2.1864 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 -2.8330 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -3.0523 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 -1.8166 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -0.4087 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -0.9858 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 -0.8851 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -0.4279 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 1.2167 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 1.5050 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 1.8162 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 3.0951 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 2.3668 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 1.0153 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 -0.8305 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -0.9662 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 2.7267 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 3.9752 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 -3.4983 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -4.1239 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -3.3691 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 3.5887 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 2.6577 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 534607 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 32 81 35 42 78 68 58 79 1 31 76 60 2 62 28 69 73 53 29 52 26 56 34 22 37 77 13 21 19 86 12 43 41 84 6 40 71 80 49 88 20 23 51 44 90 82 36 61 17 27 25 50 55 15 38 70 39 24 59 57 33 54 72 65 74 5 47 87 14 46 67 45 64 30 85 10 3 83 7 8 89 91 11 66 18 9 75 16 63 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 12 0.28 15 0.06 16 0.66 2 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0008284F00000004 > <PUBCHEM_MMFF94_ENERGY> 15.2624 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18119250820499226077 10759866 29 17462841309470765516 108231 29 17693650416768805674 10967382 1 18337955575811595623 12553582 1 17617657657324191437 12596599 1 17342379584214072309 13032168 30 17261873252766012226 13140716 1 17905891727353259593 1420 336 18193840327775093579 14251705 54 18264495168382759633 14251711 518 16319497135214538931 14251745 187 18196084448218908858 15006816 218 18338517546881783949 19930381 70 18410572899189837767 21141583 151 17693659212577270614 2334 1 18409731725127546453 2748010 2 18409170982824238559 44154327 71 17183353253139218911 539174 4 17984458275645839491 58250162 1 17326600410939216098 59345606 82 18338519749983813431 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 5.03 4.65 0.88 1.02 0.41 -0.11 -1.04 0.43 -1 -0.4 -0.03 0.03 0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 601.075 > <PUBCHEM_SHAPE_VOLUME> 194.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025074: 12-Methyl-13-tridecanolide
