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Showing structure for #
443142 -OEChem-10012103483D 27 27 0 1 0 0 0 0 0999 V2000 -1.3259 -1.1598 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 2.0525 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 2.8738 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 0.9467 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 1.5553 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 -3.2482 0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -1.2505 0.4095 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8405 -2.2299 -0.3145 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3994 0.1464 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -1.5630 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 0.5772 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -0.2705 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 1.9598 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 -0.4182 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 0.7877 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -0.7593 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -1.6787 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -2.7583 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 0.8057 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -2.1682 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.1424 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -2.8078 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -3.8973 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -1.6609 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -0.1561 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.9660 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 1.7493 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443142 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 11 12 16 10 13 5 8 7 6 14 9 2 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 10 -0.29 11 0.01 12 -0.15 13 0.71 14 0.09 15 0.71 16 -0.3 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.36 23 0.36 24 0.15 25 0.15 26 0.5 27 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.99 7 0.42 8 0.41 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 13 anion 3 4 5 15 anion 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006C30600000001 > <PUBCHEM_MMFF94_ENERGY> 42.8533 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.871 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18410853278443271454 10130415 120 17829330189948607251 104564 63 17477776684268636206 10608611 8 18408608045935151617 12654215 9 18338237046720237854 13380535 76 18054794159092115418 13464514 151 18339364059018549652 14614273 12 17909545399902141943 14648413 74 18337110073097899531 15219456 202 18410017653763835945 15490181 7 18337956799856851531 16945 1 18270689674949076442 18186145 218 18058465333869742292 18219364 16 18338525234657154721 19049666 15 18188777119794883177 20711985 344 17045722447646934830 21041028 32 17690000033658670921 21524375 3 18054509376853443322 21947302 44 18338791230576758171 220403 375 18054497278009522890 22802520 49 18261681363508549009 23402539 116 17549250884272455878 238 59 18197752553471678981 25 1 18270693051083248732 2748010 2 18337114561075005644 305870 269 18335975458707779018 31174 14 18338254682183301875 7364860 26 18339074895786583107 74978 22 18270681961525403479 81228 2 17532109314034183331 > <PUBCHEM_SHAPE_MULTIPOLES> 294.94 4.79 3.01 1.09 2.61 0.2 -0.12 -2.1 -0.18 -2.2 0.49 0.46 0.06 0.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 614.245 > <PUBCHEM_SHAPE_VOLUME> 165.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb105a940>