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Showing structure for FDB013544 (Valerianol)
146808 -OEChem-09042106333D 42 43 0 1 0 0 0 0 0999 V2000 2.8769 0.1356 -1.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 0.3277 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4603 0.7419 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -0.1658 0.3894 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0246 1.1591 -0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1529 -1.1764 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -1.6258 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -2.0898 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 0.2832 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 0.5484 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 0.6043 1.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -0.8845 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -1.6899 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 2.6486 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 -0.5758 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 1.7592 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 1.7714 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 0.7553 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 -0.0877 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 1.1098 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 -2.2931 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -1.7626 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -2.1240 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -3.1207 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 1.1430 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 0.5675 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 1.6469 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 0.3949 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -0.0102 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -0.8780 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -1.3757 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -2.7629 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 3.1262 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 3.1760 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 2.8081 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -0.1704 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 -0.6157 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 -1.5951 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 2.4215 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 2.0394 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 1.9861 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 0.4163 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 146808 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 22 24 7 19 16 8 12 27 11 25 10 21 4 15 14 23 3 2 18 6 26 9 17 13 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.14 13 -0.29 2 0.14 32 0.15 42 0.4 6 -0.28 8 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 9 15 16 hydrophobe 6 2 3 4 6 7 8 rings 6 2 5 6 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 00023D7800000001 > <PUBCHEM_MMFF94_ENERGY> 40.7816 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.391 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18263067834623067506 10608611 8 18412258450135280296 10756046 5 18197210343846842351 10967382 1 18193553595631812013 11132069 177 18342731944543354642 11206711 2 18412263951877318031 12173636 292 18268705022518038149 12403260 363 18337098021525363224 12491281 212 18260833639901238897 13024252 1 17676491665928398691 13299463 15 18342735230277751531 13380535 76 18335980891620239058 13764800 53 17822869657191920891 14614273 12 18411699859525918879 15442244 35 18192423066019542130 15775835 57 18337393751092152508 16945 1 18411973672423521675 18186145 218 18272092686261784648 192875 21 18335408102175921292 200 152 17632574972185899006 20361792 2 14189571927315892610 20510252 161 18340770450085365729 20645476 183 17677905702243437838 21501502 16 18264763264373033723 21524375 3 18187646838689108762 2306618 200 18272375252070459745 2334 1 17833270096629643595 23402539 116 18339066155591231660 23419403 2 17411339127941731315 23463225 33 18260822657891480618 23557571 272 18054236693801362302 23559900 14 18343575270616181480 238 59 15659119507780145085 2748010 2 17907011038696101251 3286 77 18336536171183666780 353137 74 18335692832822205691 474 4 17530970141997835829 5262128 65 17631754732475301196 528886 8 18334847342692822083 58051976 378 18341323397233975941 69090 78 18343295981076230415 7364860 26 18195523688694105086 74978 22 18187652452775704526 9709674 26 18413110567441783270 9981440 41 17538283235012167552 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 6.12 2.22 1.08 2.98 0.37 0.22 0.73 -1.35 -0.85 0.05 -0.02 0.08 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 661.266 > <PUBCHEM_SHAPE_VOLUME> 186 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013544 (Valerianol)
