PC-Compound ::= { id { id cid 49791061 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { cl, s, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 14, 15, 19, 8, 29, 30, 11, 15, 15, 19, 36, 19, 20, 37, 9, 11, 26, 10, 27, 28, 12, 13, 14, 16, 31, 17, 32, 33, 18, 34, 18, 35, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 26, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 55596, 10, -4 }, { 8118, 10, -4 }, { -21157, 10, -4 }, { 2283, 10, -3 }, { 5835, 10, -4 }, { -13457, 10, -4 }, { -35212, 10, -4 }, { 2795, 10, -3 }, { 30664, 10, -4 }, { 36864, 10, -4 }, { 186, 10, -2 }, { 28773, 10, -4 }, { 50749, 10, -4 }, { 21682, 10, -4 }, { -588, 10, -4 }, { 34567, 10, -4 }, { 56544, 10, -4 }, { 48453, 10, -4 }, { -23197, 10, -4 }, { -47156, 10, -4 }, { -58191, 10, -4 }, { -47901, 10, -4 }, { -69971, 10, -4 }, { -59679, 10, -4 }, { -70715, 10, -4 }, { 37568, 10, -4 }, { 21314, 10, -4 }, { 37198, 10, -4 }, { 22452, 10, -4 }, { 2935, 10, -3 }, { 17943, 10, -4 }, { 57161, 10, -4 }, { 30933, 10, -4 }, { 28138, 10, -4 }, { 67377, 10, -4 }, { -16395, 10, -4 }, { -35439, 10, -4 }, { -57745, 10, -4 }, { -39815, 10, -4 }, { -78563, 10, -4 }, { -60273, 10, -4 }, { -79886, 10, -4 } }, y { { -37276, 10, -4 }, { 14235, 10, -4 }, { 5268, 10, -4 }, { 33655, 10, -4 }, { 14249, 10, -4 }, { 7228, 10, -4 }, { -116, 10, -4 }, { 22116, 10, -4 }, { 10162, 10, -4 }, { -1628, 10, -4 }, { 18543, 10, -4 }, { -11548, 10, -4 }, { -2736, 10, -4 }, { 19184, 10, -4 }, { 11695, 10, -4 }, { -22577, 10, -4 }, { -13763, 10, -4 }, { -23684, 10, -4 }, { 4193, 10, -4 }, { -4018, 10, -4 }, { -8044, 10, -4 }, { -3842, 10, -4 }, { -11891, 10, -4 }, { -769, 10, -3 }, { -11714, 10, -4 }, { 25155, 10, -4 }, { 7053, 10, -4 }, { 13447, 10, -4 }, { 41805, 10, -4 }, { 36016, 10, -4 }, { -10905, 10, -4 }, { 4939, 10, -4 }, { 22211, 10, -4 }, { -30238, 10, -4 }, { -14489, 10, -4 }, { 5917, 10, -4 }, { -51, 10, -3 }, { -8228, 10, -4 }, { -861, 10, -4 }, { -15024, 10, -4 }, { -7559, 10, -4 }, { -14709, 10, -4 } }, z { { -9887, 10, -4 }, { -2651, 10, -3 }, { 8736, 10, -4 }, { 15118, 10, -4 }, { -76, 10, -3 }, { -13367, 10, -4 }, { -9162, 10, -4 }, { 7602, 10, -4 }, { 17137, 10, -4 }, { 10431, 10, -4 }, { -3826, 10, -4 }, { 4891, 10, -4 }, { 9696, 10, -4 }, { -17253, 10, -4 }, { -11941, 10, -4 }, { -1383, 10, -4 }, { 3423, 10, -4 }, { -2116, 10, -4 }, { -3312, 10, -4 }, { -2657, 10, -4 }, { -1018, 10, -3 }, { 1127, 10, -3 }, { -3776, 10, -4 }, { 17675, 10, -4 }, { 10151, 10, -4 }, { 3244, 10, -4 }, { 22012, 10, -4 }, { 25341, 10, -4 }, { 9004, 10, -4 }, { 2259, 10, -3 }, { 5471, 10, -4 }, { 13952, 10, -4 }, { -21951, 10, -4 }, { -5641, 10, -4 }, { 2915, 10, -4 }, { -23009, 10, -4 }, { -1932, 10, -3 }, { -21039, 10, -4 }, { 17788, 10, -4 }, { -9633, 10, -4 }, { 2852, 10, -3 }, { 15137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C05500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 544497, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4064, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10076449 9 18335133246519851974", "10316853 100 18202561757049691107", "10666366 153 17561371682568708863", "10692045 39 14707202271025709950", "10904742 38 11310044394680444854", "10981352 41 17988079972986362923", "11399939 17 17822296717298057486", "11954058 11 18408882949406112950", "11961588 58 12607393378238816248", "12522641 68 16048958025623939580", "12623949 98 18042117829717707150", "12633257 1 14490775454460065992", "12661589 4 17559377081833129499", "12778500 126 17603581945604020635", "13402501 40 18202845469582861730", "13464513 79 18131637790033359928", "13533116 47 18335983086495915257", "13673619 4 18341332283837783412", "13685833 64 18272371974920650730", "13911852 28 18262522631690803910", "14123256 34 18201994464852314383", "14211702 104 17915456087595178651", "14251740 57 18272084964074129731", "14251757 52 10231769898698508591", "14251764 30 18263361563674515846", "14341114 176 18040157331316921002", "15183329 4 14189579641868823599", "15684393 108 11311771715057904433", "17492 54 15194988493081268670", "1813 80 17775288295990301196", "193927 3 18060137652395765189", "20397935 70 18341614776632150187", "20505436 4 16952543377643464812", "20578428 11 16127800851697398716", "21150785 3 11743836950795600323", "21682296 61 18413387661920947947", "23016692 55 16845294951468380845", "23559900 14 17274818009423757189", "239999 70 17346321440579152928", "25122255 55 17917989452399844347", "2838139 119 9295288326648351418", "3004659 81 16343708699249484733", "3459 39 13840273610474663501", "3680242 22 17821723902094205193", "3737641 26 18045782549170179982", "3886686 26 16957296905205867515", "393628 179 11743249794254895830", "46194498 28 17917714587103593332", "543368 44 9871745794087822327", "563151 74 17969796167888566400", "6823239 73 17060057012566036873", "86090 222 18202003235149393690", "960060 61 13758081787799155277" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49441, 10, -2 }, { 1775, 10, -2 }, { 315, 10, -2 }, { 189, 10, -2 }, { 2704, 10, -2 }, { 49, 10, -2 }, { -41, 10, -2 }, { 1606, 10, -2 }, { 37, 10, -1 }, { -638, 10, -2 }, { -5, 10, -1 }, { -13, 10, -2 }, { -92, 10, -2 }, { 181, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1035691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2813, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 160, 43, 26, 108, 138, 99, 85, 16, 153, 38, 137, 147, 48, 63, 116, 73, 143, 82, 96, 104, 151, 66, 32, 150, 127, 142, 111, 11, 45, 158, 70, 115, 89, 113, 49, 37, 100, 135, 95, 164, 29, 8, 62, 54, 148, 107, 132, 149, 155, 20, 56, 64, 136, 78, 114, 74, 39, 162, 167, 5, 131, 75, 165, 77, 166, 93, 33, 109, 152, 141, 133, 7, 68, 128, 15, 121, 117, 102, 123, 140, 94, 58, 76, 119, 23, 103, 42, 57, 110, 120, 44, 10, 106, 101, 97, 67, 105, 13, 154, 130, 36, 41, 146, 60, 65, 88, 21, 92, 124, 22, 122, 126, 139, 18, 83, 145, 87, 144, 12, 125, 81, 91, 157, 98, 84, 35, 25, 159, 47, 53, 19, 80, 61, 72, 14, 156, 86, 51, 31, 69, 112, 3, 90, 50, 118, 40, 59, 6, 134, 161, 4, 24, 52, 2, 17, 55, 9, 71, 79, 27, 129, 46, 34, 28, 30, 163 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 -0.18", "10 -0.14", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.11", "15 0.44", "16 -0.15", "17 -0.15", "18 0.18", "19 0.69", "2 -0.08", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "29 0.36", "3 -0.57", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.99", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.49", "7 -0.55", "8 0.45", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "5 2 5 11 14 15 rings", "6 10 12 13 16 17 18 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }