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Showing structure for CDB005655 (N-Methylanabasined)
927709 -OEChem-10101914013D 29 30 0 1 0 0 0 0 0999 V2000 1.3820 -0.9787 -0.3194 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0822 -0.0987 1.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 0.0667 0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2371 1.4731 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 1.5324 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.4366 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -0.9299 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.0989 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 -2.3281 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 0.3398 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -0.1126 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 0.3619 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 0.1387 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 -0.1336 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 2.2175 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 1.7757 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 1.4076 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 2.5135 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 0.6390 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 0.4350 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -1.6752 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -1.1832 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -2.5615 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -3.0810 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -2.4545 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.5029 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -0.3066 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 0.5456 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 0.1448 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 927709 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 9 6 2 4 8 10 11 7 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.81 10 -0.15 11 0.16 12 -0.15 13 0.16 2 -0.62 26 0.15 27 0.15 28 0.15 29 0.15 3 0.41 7 0.27 8 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 2 acceptor 6 1 3 4 5 6 7 rings 6 2 8 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 000E27DD00000001 > <PUBCHEM_MMFF94_ENERGY> 25.0218 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18409167722938883540 10608611 8 18113612374400442645 107287 299 18333455339238680350 10857977 72 17167867486671145229 11031198 65 18408042909489923052 11471102 20 18411416193931374868 12138202 97 17531235180293018463 124424 183 17676757704660817784 12932764 1 18040713671051916763 13538477 17 17131825491265108111 13581323 91 15574431029093784713 13839132 238 17168973496384045341 14251717 144 18341609308769679766 14993402 34 17418093217370132437 15219456 202 18113617871889600169 15309172 13 18410014372466805162 15775835 57 18343018934384784492 16945 1 18341892970090322890 17844478 74 18113344102253257501 18175812 5 17967534596607271295 18186145 218 18272936050482674604 19049666 15 17824818949610944029 19422 9 17418096520199846727 200 152 18201430381380435141 20201158 50 18260547783973438355 20279233 1 18040150721304048259 204376 136 18267018539348089432 20645464 45 17748823021139686049 20645476 183 17561077017050781861 20645477 70 18341323384539296655 21501502 16 18191302663364831148 21639500 275 18342448287839600776 21730867 7 18334858320407567558 22802520 49 17970621887909056677 23402539 116 17022892484792236615 23557571 272 17458069257243838415 23559900 14 17022897909583864274 23728640 28 15239197209555343467 25 1 18410011022471383508 2748010 2 18195817486153046882 474 4 17415262095530988320 528886 8 18342173392858010040 53748568 43 17703792513623032975 63268167 104 18273492386065062808 77492 1 17489870431632029881 8030462 33 17489862743856763433 81228 2 17543906167040062522 8272917 22 18129389194297101367 > <PUBCHEM_SHAPE_MULTIPOLES> 257.57 5.7 1.56 1.07 0.85 0.63 -0.03 -0.9 -0.37 -1.36 0.03 0.8 -0.08 0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 532.292 > <PUBCHEM_SHAPE_VOLUME> 145.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005655 (N-Methylanabasined)
