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Showing structure for CHEM042925: clorprenaline
2810 -OEChem-10101914493D 30 30 0 1 0 0 0 0 0999 V2000 2.0044 -2.5798 -0.4905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.4545 1.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -0.5238 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 0.0359 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -0.6396 0.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6324 0.1233 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -0.0683 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 1.6224 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 -0.5191 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -0.8816 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 1.2944 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -0.3182 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 1.8577 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 1.0514 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -0.0775 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 1.1010 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -1.7166 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -0.0311 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -1.5266 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 2.0693 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 1.8346 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 2.1541 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -1.5923 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 -0.0684 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 -0.3939 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 1.9415 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -0.7653 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -0.9328 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 2.9232 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 1.4898 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 19 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 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 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 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2810 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 16 13 31 33 32 5 10 29 17 27 18 21 4 3 34 19 20 24 9 7 8 28 2 6 14 15 12 30 26 22 23 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 19 0.36 2 -0.68 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.9 30 0.15 4 0.27 5 0.42 6 0.27 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 3 6 8 9 hydrophobe 6 7 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00000AFA00000001 > <PUBCHEM_MMFF94_ENERGY> 25.8947 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17604417510607848021 10608611 8 18408039632509179189 11031198 65 18409454704068786750 11265709 11 17686899419680570586 11471102 20 18411982468521734284 11543360 7 18342171198367208975 116883 192 17696194707865518428 11715629 250 18337379513571303405 12616999 72 18411703188162678598 12654215 9 18409168809897931860 12730499 353 18336273422138019467 12932764 1 17274807078710753333 13675066 3 11671778304390581431 14251717 144 18342459227263767710 14415576 193 18408606984851519444 15375462 6 18412261735932617317 15442244 35 18053949441697992992 15477762 27 18343302531117738614 16752209 62 15984826974314102531 16945 1 18269295542114068762 170605 34 18187077373439058993 18186145 218 17821729386403535991 200 152 17917714586781586016 20281407 28 12103576289582617992 20361792 2 15051729802782626545 20606313 2 18410855469113884820 20645477 70 18272374139642619262 20671657 53 18055924186283532606 22289505 5 18337100168877415781 22485316 2 11384119635061070573 23402539 116 17749100140787372134 23402655 69 18342175553058112173 23526113 38 18187936014790348130 23557571 272 17750811024041264139 23598291 2 17772769177058489762 25 1 18408041810162833390 2748010 2 18052276260569332914 276578 36 16081364146456062024 3060560 45 18342458166575495094 4028521 119 18113327601442593821 4047638 21 18114181960241495976 4072396 5 18336815434674213250 4990 188 18333449824600944559 522135 26 18343300357937892967 5281201 14 18410859828400169581 58051976 378 18341890826880868271 77779 3 18412263917965972557 8272917 22 18201445722887955439 93112 12 18341891892190662359 > <PUBCHEM_SHAPE_MULTIPOLES> 279.13 8.19 1.94 0.96 8.96 0.43 0.37 -1.13 -2.24 -1.49 -0.23 0.05 0.1 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 553.117 > <PUBCHEM_SHAPE_VOLUME> 167.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042925: clorprenaline
