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Showing structure for FDB011255 (Pogostol)
5320651 -OEChem-09042105173D 42 43 0 1 0 0 0 0 0999 V2000 2.1159 1.6709 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 0.3243 -0.5801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6252 -0.8604 0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4984 -2.0674 -0.1948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1768 1.6683 0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6846 -0.1354 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -1.0669 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -1.4611 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.0047 0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1985 1.9291 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 1.4597 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -3.2348 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 2.8330 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 -0.2626 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.5957 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -0.2059 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 0.4492 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -0.7004 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -2.4189 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 0.5794 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -0.2989 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.0400 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.1454 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -2.0991 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -1.2836 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 -0.1029 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 3.0088 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 1.4929 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 2.1109 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 1.6217 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -2.9252 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -3.6648 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -4.0271 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 2.7084 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 2.9253 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 3.7821 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 1.8180 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 -1.4982 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 0.2287 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 -0.7770 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 -0.4015 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 0.0397 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 37 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 17 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5320651 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 53 67 75 91 64 45 97 118 106 63 87 103 108 104 88 109 90 72 92 65 24 9 79 55 68 46 84 120 89 42 26 11 95 77 99 31 78 100 69 124 98 116 28 74 126 60 19 73 71 76 121 52 66 16 125 20 119 56 62 96 44 59 102 18 27 51 38 117 6 101 93 115 113 36 85 111 33 32 94 114 37 40 123 105 54 4 21 50 43 14 15 12 22 48 49 17 80 86 112 110 25 129 10 47 39 128 34 1 8 58 23 82 81 3 107 41 7 2 13 57 70 122 83 127 30 61 35 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 14 -0.28 15 0.14 16 -0.3 37 0.4 41 0.15 42 0.15 5 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 5 2 3 4 6 8 rings 7 2 3 5 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00512FCB00000005 > <PUBCHEM_MMFF94_ENERGY> 51.3206 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.326 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18339366360878121806 10980938 120 18270401706366539825 11471102 20 18410294722547082743 12553582 1 18341332171989889663 12654215 9 18335126596950005221 13140716 1 18267866266454061498 13380536 305 18336838605331788940 14178342 30 17913200146989018233 14251717 144 18269548489627907559 14787075 74 18130785694381607008 14817 1 12077843027673488844 15375462 189 18341058406489622219 15490181 8 17763175139484709774 16945 1 18408888442474040461 18186145 218 18411983602472195831 20559304 39 18339646641843712458 20645476 183 17683522110548501724 20645477 70 18272085015961806479 21524375 3 17980472691739078766 22112679 90 17983306932083631346 2255824 54 18411425045864149359 22802520 49 18114170900991145453 22854114 111 18410577322742064295 2334 1 17979637062854749503 23388829 49 18271242716344023326 23402539 116 18270960116487301814 23419403 2 17394399734350997982 23526113 38 17749965374755283187 23552423 10 18411422817013713757 23598291 2 18060420248622541687 25 1 18267593591933762540 257057 1 17977371746815861530 2748010 2 18050014577413550230 3071541 250 18341908350162436207 34934 24 18122344566782870656 57483677 104 18411420656386571203 6338986 31 18123172516371656823 7364860 26 18272930539802127042 7832392 63 18124321501806862769 81228 2 17548132225711609579 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 5.39 3.03 1.09 5.47 0.06 -0.08 1.64 -0.55 -2.62 0.52 0.26 -0.14 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 655.658 > <PUBCHEM_SHAPE_VOLUME> 190.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011255 (Pogostol)
