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Showing structure for CHEM045824: Diphenylphosphine oxide
254003 -OEChem-10101916423D 25 26 0 0 0 0 0 0 0999 V2000 -0.0055 -1.3296 -0.7962 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -2.7410 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.3863 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 -0.4008 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 0.6881 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 0.1792 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -0.7156 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 -0.2693 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 1.4330 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 0.9062 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 0.0295 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 0.4576 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 1.1038 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 1.0453 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 -1.2473 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 0.9491 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 0.0733 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -1.5476 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -0.7266 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 2.2696 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0286 1.3639 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -0.2261 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 0.5655 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 1.6841 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 1.6113 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 254003 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.01 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.04 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.7 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.14 4 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0003E03300000001 > <PUBCHEM_MMFF94_ENERGY> 26.3529 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 16702020829764181729 10618630 7 11241962681425824080 11640471 11 18272641342373965382 12251169 10 16950285125996908604 12553582 1 8214144070515518628 12633257 1 16877943823615516393 12897270 3 14476957895685640847 13296908 3 7997971241167618151 13705890 14 12751239207741208296 13764800 53 18059026088915800411 15239191 94 11169912775168664784 15276787 5 16660638531618647882 15309172 13 18408323289181375327 15653759 3 16298384643233987996 15775835 57 18131628971853740329 17804303 29 15719674238658413363 1813 80 17339858369740213398 18186145 218 18059584563454945692 19049666 15 16517915226484661439 19107657 9 18272941526270649296 19765921 60 17989202612559119875 20281407 28 12396288258133729456 20871999 31 15051436233558097997 21065199 12 16805323296777610424 21524375 3 18273492377280183438 21713013 43 12679175037829230077 21731228 192 18260550047426679634 21731516 1 7781518109384799038 22169311 14 16660640730673753345 22802520 49 13973970887127697059 23402539 116 16845288328866414752 23402655 69 14764358119247296848 23557571 272 15840692123666930207 305870 269 18343021043113733590 3082319 5 14764353716731699197 4028521 119 16773798073885232241 449060 23 12107784094843929040 81228 2 17908710874872198974 94968 8 9583222951251801213 > <PUBCHEM_SHAPE_MULTIPOLES> 286.09 6.74 1.64 1.4 0.09 0.92 0.16 -3.59 1.23 -0.35 -0.28 0.31 -0.14 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 596.252 > <PUBCHEM_SHAPE_VOLUME> 161.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045824: Diphenylphosphine oxide
