PC-Compounds ::= { { id { id cid 70692085 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, o, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 14, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 7, 10, 13, 38, 12, 16, 39, 18, 40, 10, 12, 13, 8, 9, 12, 19, 14, 18, 15, 13, 16, 17, 21, 29, 30, 16, 31, 22, 32, 33, 20, 20, 34, 35, 23, 36, 24, 37, 25, 26, 27, 28, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -13573, 10, -4 }, { 26591, 10, -4 }, { 334, 10, -3 }, { 27653, 10, -4 }, { -56197, 10, -4 }, { 6302, 10, -4 }, { -21064, 10, -4 }, { -15874, 10, -4 }, { -34635, 10, -4 }, { -178, 10, -4 }, { 27182, 10, -4 }, { -1547, 10, -4 }, { 19985, 10, -4 }, { -40378, 10, -4 }, { 7081, 10, -4 }, { 20746, 10, -4 }, { 41837, 10, -4 }, { -42932, 10, -4 }, { -24142, 10, -4 }, { -37692, 10, -4 }, { -42117, 10, -4 }, { 50331, 10, -4 }, { -36769, 10, -4 }, { 62602, 10, -4 }, { -38929, 10, -4 }, { -27719, 10, -4 }, { 69553, 10, -4 }, { 70542, 10, -4 }, { -34383, 10, -4 }, { -50284, 10, -4 }, { 2053, 10, -4 }, { 44015, 10, -4 }, { 44547, 10, -4 }, { -2025, 10, -3 }, { -44063, 10, -4 }, { -4865, 10, -3 }, { 46058, 10, -4 }, { 20543, 10, -4 }, { 21558, 10, -4 }, { -60319, 10, -4 }, { -29428, 10, -4 }, { -43344, 10, -4 }, { -45682, 10, -4 }, { -32977, 10, -4 }, { -18923, 10, -4 }, { -2385, 10, -3 }, { 65459, 10, -4 }, { 80092, 10, -4 }, { 69162, 10, -4 }, { 65006, 10, -4 }, { 72901, 10, -4 }, { 79904, 10, -4 } }, y { { -4941, 10, -4 }, { 18785, 10, -4 }, { 30617, 10, -4 }, { -27893, 10, -4 }, { 15617, 10, -4 }, { 752, 10, -3 }, { 6532, 10, -4 }, { 18928, 10, -4 }, { 5366, 10, -4 }, { -4211, 10, -4 }, { -4431, 10, -4 }, { 19917, 10, -4 }, { 7472, 10, -4 }, { -7844, 10, -4 }, { -16096, 10, -4 }, { -16194, 10, -4 }, { -4631, 10, -4 }, { 16566, 10, -4 }, { 30172, 10, -4 }, { 28944, 10, -4 }, { -17265, 10, -4 }, { -5405, 10, -4 }, { -29517, 10, -4 }, { -229, 10, -4 }, { -38415, 10, -4 }, { -35338, 10, -4 }, { 7356, 10, -4 }, { -138, 10, -3 }, { -11901, 10, -4 }, { -6585, 10, -4 }, { -25245, 10, -4 }, { -13415, 10, -4 }, { 3955, 10, -4 }, { 39894, 10, -4 }, { 37733, 10, -4 }, { -1359, 10, -3 }, { -10979, 10, -4 }, { 26349, 10, -4 }, { -34942, 10, -4 }, { 24367, 10, -4 }, { -40426, 10, -4 }, { -47938, 10, -4 }, { -33813, 10, -4 }, { -43281, 10, -4 }, { -39815, 10, -4 }, { -28272, 10, -4 }, { 5548, 10, -4 }, { 4385, 10, -4 }, { 18107, 10, -4 }, { -6804, 10, -4 }, { 8561, 10, -4 }, { -6758, 10, -4 } }, z { { 3485, 10, -4 }, { -9925, 10, -4 }, { -7646, 10, -4 }, { -155, 10, -4 }, { 7968, 10, -4 }, { -3307, 10, -4 }, { 2587, 10, -4 }, { -1144, 10, -4 }, { 566, 10, -3 }, { 548, 10, -4 }, { -5084, 10, -4 }, { -4329, 10, -4 }, { -6136, 10, -4 }, { 9707, 10, -4 }, { 1582, 10, -4 }, { -1234, 10, -4 }, { -8084, 10, -4 }, { 4987, 10, -4 }, { -1833, 10, -4 }, { 1248, 10, -4 }, { -1932, 10, -4 }, { 4347, 10, -4 }, { -356, 10, -3 }, { 6346, 10, -4 }, { -1547, 10, -3 }, { 6974, 10, -4 }, { -4649, 10, -4 }, { 19049, 10, -4 }, { 17895, 10, -4 }, { 14255, 10, -4 }, { 4605, 10, -4 }, { -14305, 10, -4 }, { -14293, 10, -4 }, { -4722, 10, -4 }, { 695, 10, -4 }, { -9843, 10, -4 }, { 12681, 10, -4 }, { -10261, 10, -4 }, { 2628, 10, -4 }, { 695, 10, -3 }, { -20522, 10, -4 }, { -12365, 10, -4 }, { -22757, 10, -4 }, { 12379, 10, -4 }, { 2204, 10, -4 }, { 14308, 10, -4 }, { -14613, 10, -4 }, { -5156, 10, -4 }, { -2619, 10, -4 }, { 26783, 10, -4 }, { 22979, 10, -4 }, { 17245, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436ACF500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744796, 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 { 50803, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18260554403124963064", "10411042 1 18050289464438683635", "10616163 171 18411709785470055919", "10675989 125 15243972109624474318", "10906281 52 18042427788885316844", "11135609 187 18120082889637051549", "11578080 2 17631727296419153545", "11607047 403 16549160439311290242", "12403260 363 18262518212343295796", "12553582 1 18194406821699396627", "128238 76 18408601496479108420", "12838862 33 18336252450256012905", "13140716 1 18337392742292166416", "13583140 156 17775278369945989009", "13631057 29 18272085049857755951", "13782708 43 18060702793468849182", "14429380 30 18192995048115581155", "14659021 117 18336539534000992251", "14790565 3 17762907567312705993", "14844126 61 18410013260661412027", "15131766 46 15649907086381605935", "15196674 1 18118973481333376445", "15250474 111 18408042939570726246", "15274700 242 18113892732997224651", "16087824 20 18411136910796532485", "17349148 13 17967254225875109430", "17980427 23 17967542289415938478", "18927931 339 18410581720625298535", "20028762 73 18271243953991833862", "20511986 3 17750225920282331569", "21133410 171 17476022177466280567", "21236236 1 18411701006245588378", "21304303 282 13913699993172724727", "23402539 116 18334293180105318758", "23559900 14 18412259553678605729", "23622692 118 18269551805442977919", "25147074 1 18114190782505470092", "32027 91 17770230362330852454", "335352 9 18408046204347368437", "34934 24 18262800657829511059", "350125 39 18408889555409250988", "3882209 13 17335312301297163750", "392239 28 18342742927160249152", "397830 11 17774431815540266784", "4280585 95 18337661035871794927", "4403749 210 18130492133282204298", "4616759 239 17988916748109899026", "5104073 3 18336277832684707369", "5364581 5 18199459034252327592", "550186 72 18336827588978915740", "57527452 28 15984531343679554215", "67856867 119 18261680375877795444" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54688, 10, -2 }, { 1411, 10, -2 }, { 408, 10, -2 }, { 107, 10, -2 }, { 2206, 10, -2 }, { 159, 10, -2 }, { -12, 10, -2 }, { 133, 10, -2 }, { -381, 10, -2 }, { -694, 10, -2 }, { 89, 10, -2 }, { 6, 10, -1 }, { 27, 10, -2 }, { -132, 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 { 1186321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 41, 28, 12, 16, 22, 25, 17, 35, 42, 15, 21, 24, 43, 26, 8, 13, 36, 6, 9, 39, 34, 31, 10, 40, 4, 19, 38, 33, 27, 32, 37, 29, 5, 11, 18, 23, 1, 20, 30, 14, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.17", "10 0.08", "11 -0.14", "12 0.4", "13 0.08", "14 0.28", "15 -0.15", "16 0.08", "17 0.28", "18 0.08", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.29", "22 -0.29", "23 -0.28", "24 -0.28", "25 0.14", "26 0.14", "27 0.14", "28 0.14", "3 -0.57", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.53", "40 0.45", "5 -0.53", "6 0.09", "7 0.08", "8 0.09", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 23 25 26 hydrophobe", "3 24 27 28 hydrophobe", "6 1 6 7 8 10 12 rings", "6 6 10 11 13 15 16 rings", "6 7 8 9 18 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 57 } } }