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Showing structure for CHEM008088: Uniconizole-P
6436639 -OEChem-10091909223D 38 39 0 1 0 0 0 0 0999 V2000 6.0261 -0.2217 0.0465 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 -1.1172 1.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 0.9587 0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 0.5154 0.8204 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 2.1274 -0.6601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -2.0655 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -0.9735 0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0637 -3.4627 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -2.0737 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -1.8574 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.4897 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 1.2482 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 0.8853 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 1.9024 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 1.0078 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 0.4270 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 1.2614 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 0.6640 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 0.0830 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 0.2015 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -1.2181 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -4.2559 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -3.6575 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -3.5577 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -2.8626 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -2.2484 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -1.1214 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -1.8148 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -2.7458 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 -1.0523 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 2.2864 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -0.8659 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 2.3912 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 1.3667 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 0.3301 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1687 1.1705 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 0.7615 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -0.2761 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 17 2 0 0 0 0 5 14 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6436639 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 9 2 10 4 8 5 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 11 -0.17 12 -0.18 13 0.03 14 0.04 15 -0.15 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.68 20 0.18 3 0.6 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.71 5 -0.57 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 2 donor 3 3 5 14 cation 3 4 5 17 cation 4 6 8 9 10 hydrophobe 5 3 4 5 14 17 rings 6 13 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0062371F00000001 > <PUBCHEM_MMFF94_ENERGY> 72.6785 > <PUBCHEM_FEATURE_SELFOVERLAP> 38.319 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16773799186845855128 107951 10 17677347025772082834 11315181 36 17132115754314657560 11578080 2 17487050326072588513 12236239 1 17312825953158677068 12346177 29 18343015631533743742 12500047 106 18412822491210504110 12507560 40 17988072430875818840 12592029 89 18337678503545888667 12633257 1 16342033193895268690 12788726 201 18119256309435639003 13544592 145 18200884967883965748 13931106 250 17773586303234732063 14115302 16 18410583877126175068 14251751 93 18334011675169176205 15042514 8 18263931119319209035 15375358 24 17847062173315823500 15852999 172 18201728322918991022 15885798 251 17977952615753143723 16752209 62 18336536222428160939 16945 1 18264207083641459787 17980427 23 17896314895867529628 18186145 218 17988642960913903913 200 152 15123506995538324660 20279233 1 17917718998177307228 20524608 308 18340764931147316083 20600515 1 18130520673235313992 20602899 9 17489586762122580183 20645476 183 17894635846151567224 20681677 155 18259985972866832672 20681677 76 17559663131034023336 21033648 29 18268412586595462184 21524375 3 18260267408909314585 22224240 67 18341902875071086441 23402539 116 18272363148800287564 23419403 2 17399288132941290507 23557571 272 18199748214542473240 23558518 356 18045502168766168080 23559900 14 18272934917297058612 23598288 3 18042139802041703830 23598291 2 17749677401761871140 23728640 28 18335986449281501034 298252 57 18336543828909824225 4340502 62 17630634287720029531 465052 167 17677918866655440369 5385378 56 18122632656568412689 559249 180 18409443662146140682 59755656 215 18411698751914947727 59755656 520 18201716220239337853 633830 44 16805613607467224708 69090 78 18343016701001796797 81228 2 18051684735997979363 9709674 26 18127404772997510160 9862522 239 17969488338945151765 > <PUBCHEM_SHAPE_MULTIPOLES> 392.65 8.91 2.68 1.31 9.96 2.09 -0.02 -2.83 -0.04 -3.43 0.26 0.21 0.24 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 818.84 > <PUBCHEM_SHAPE_VOLUME> 225.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008088: Uniconizole-P
