PC-Compounds ::= { { id { id cid 52892807 }, 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 }, element { s, o, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 15, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 19, 13, 14, 15, 29, 17, 30, 14, 16, 20, 8, 9, 31, 32, 10, 12, 14, 33, 34, 15, 35, 13, 16, 21, 18, 36, 22, 17, 18, 37, 20, 24, 25, 23, 38, 26, 39, 26, 40, 27, 41, 28, 42, 43, 28, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -34209, 10, -4 }, { -1593, 10, -3 }, { 52781, 10, -4 }, { 66001, 10, -4 }, { -16758, 10, -4 }, { -22557, 10, -4 }, { 9567, 10, -4 }, { 24611, 10, -4 }, { 4678, 10, -4 }, { 31882, 10, -4 }, { -37177, 10, -4 }, { 31245, 10, -4 }, { -29559, 10, -4 }, { -10413, 10, -4 }, { 45787, 10, -4 }, { -30844, 10, -4 }, { 52422, 10, -4 }, { 45151, 10, -4 }, { -23718, 10, -4 }, { -18381, 10, -4 }, { -51103, 10, -4 }, { -35866, 10, -4 }, { -5741, 10, -3 }, { -20446, 10, -4 }, { -9457, 10, -4 }, { -49792, 10, -4 }, { -11591, 10, -4 }, { -6155, 10, -4 }, { 45241, 10, -4 }, { 72, 10, -1 }, { 5778, 10, -4 }, { 5296, 10, -4 }, { 8173, 10, -4 }, { 857, 10, -3 }, { 26178, 10, -4 }, { 25676, 10, -4 }, { 49624, 10, -4 }, { -57275, 10, -4 }, { -3, 10, 0 }, { -68253, 10, -4 }, { -24651, 10, -4 }, { -5146, 10, -4 }, { -54703, 10, -4 }, { -8925, 10, -4 }, { 718, 10, -4 }, { 38585, 10, -4 }, { 39916, 10, -4 }, { 52393, 10, -4 }, { 70233, 10, -4 }, { 68906, 10, -4 }, { 8282, 10, -3 } }, y { { 16079, 10, -4 }, { -18746, 10, -4 }, { -13308, 10, -4 }, { -867, 10, -4 }, { -1857, 10, -3 }, { 9886, 10, -4 }, { -5294, 10, -4 }, { -4114, 10, -4 }, { -18099, 10, -4 }, { -9282, 10, -4 }, { -7503, 10, -4 }, { 2126, 10, -4 }, { -19186, 10, -4 }, { -18585, 10, -4 }, { -8209, 10, -4 }, { 5471, 10, -4 }, { -1969, 10, -4 }, { 32, 10, -2 }, { 27831, 10, -4 }, { 22699, 10, -4 }, { -8259, 10, -4 }, { -31626, 10, -4 }, { -207, 10, -2 }, { 40667, 10, -4 }, { 30718, 10, -4 }, { -32385, 10, -4 }, { 48395, 10, -4 }, { 43506, 10, -4 }, { -19528, 10, -4 }, { 5651, 10, -4 }, { -4691, 10, -4 }, { 3448, 10, -4 }, { -2703, 10, -3 }, { -18788, 10, -4 }, { -14047, 10, -4 }, { 6168, 10, -4 }, { 8164, 10, -4 }, { 692, 10, -4 }, { -40773, 10, -4 }, { -21292, 10, -4 }, { 44549, 10, -4 }, { 26993, 10, -4 }, { -42071, 10, -4 }, { 58358, 10, -4 }, { 49659, 10, -4 }, { -12398, 10, -4 }, { -28387, 10, -4 }, { -2299, 10, -3 }, { 151, 10, -4 }, { 16136, 10, -4 }, { 5639, 10, -4 } }, z { { -11, 10, -1 }, { 1798, 10, -4 }, { 17928, 10, -4 }, { -312, 10, -3 }, { -21581, 10, -4 }, { 1116, 10, -3 }, { -3651, 10, -4 }, { -3472, 10, -4 }, { -10376, 10, -4 }, { 725, 10, -3 }, { 2142, 10, -4 }, { -14037, 10, -4 }, { 2037, 10, -4 }, { -11107, 10, -4 }, { 7409, 10, -4 }, { 1989, 10, -4 }, { -3155, 10, -4 }, { -13879, 10, -4 }, { -3989, 10, -4 }, { 7871, 10, -4 }, { 238, 10, -3 }, { 217, 10, -3 }, { 2512, 10, -4 }, { -865, 10, -3 }, { 15311, 10, -4 }, { 2407, 10, -4 }, { -1097, 10, -4 }, { 1073, 10, -3 }, { 28317, 10, -4 }, { -14299, 10, -4 }, { 6635, 10, -4 }, { -8748, 10, -4 }, { -507, 10, -3 }, { -20607, 10, -4 }, { 15153, 10, -4 }, { -2245, 10, -3 }, { -2242, 10, -3 }, { 2582, 10, -4 }, { 2096, 10, -4 }, { 2724, 10, -4 }, { -17876, 10, -4 }, { 24561, 10, -4 }, { 2518, 10, -4 }, { -4528, 10, -4 }, { 1647, 10, -3 }, { 33302, 10, -4 }, { 24693, 10, -4 }, { 35853, 10, -4 }, { -23605, 10, -4 }, { -14997, 10, -4 }, { -12609, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327148700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 994533, 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 { 40675, 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 { "10032420 55 18040984185889097739", "100830 39 18411986824220004852", "10439779 11 16032668618897688601", "10622 236 17895460432939327242", "10670039 82 18342470205632361974", "11059845 2 17760347917760258970", "11421498 54 18333726918816944242", "11595378 159 18410566280607986746", "12107183 9 17611173872058241954", "12156800 1 15334394464007112841", "12166972 35 17968381267810652357", "12596602 18 18186519908639136890", "12788726 201 18334859411250458298", "13560911 43 18187084000906367288", "14279260 333 14547914806587898246", "15419008 47 17775009007489398584", "15484559 13 14456953789474298534", "17627616 140 17974302215906589884", "17818456 19 18119802522239105282", "18336668 15 18187653556461312317", "20511986 3 17750508495346143984", "20775530 9 18338794636544229385", "21033648 29 17203609293859970035", "21033650 10 18118994450102109662", "21796203 349 17905366087986610347", "22956985 138 17253163428373158691", "23366157 5 17687742058056573391", "23559900 14 18123467448314037385", "24771293 8 18129956572989773641", "25019877 29 16343435011006466855", "3117164 225 17904470806491722562", "3886686 26 17615958916128625243", "4366758 6 17469291778770684005", "469060 322 18269573722465826515", "508706 21 18127134078346683764", "550186 7 18201441329210050670", "9849439 229 17834964061654597700", "9981440 41 17832138321593175721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59278, 10, -2 }, { 1402, 10, -2 }, { 526, 10, -2 }, { 169, 10, -2 }, { 2062, 10, -2 }, { 681, 10, -2 }, { 52, 10, -2 }, { -872, 10, -2 }, { -16, 10, -2 }, { -752, 10, -2 }, { 93, 10, -2 }, { 221, 10, -2 }, { -33, 10, -2 }, { -136, 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 { 1283386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 87, 99, 93, 15, 146, 55, 142, 106, 78, 9, 119, 105, 97, 16, 116, 138, 96, 12, 101, 136, 124, 107, 34, 41, 121, 50, 123, 86, 59, 67, 126, 73, 91, 37, 131, 48, 72, 2, 31, 7, 104, 134, 90, 75, 33, 51, 35, 85, 125, 11, 84, 82, 61, 77, 147, 95, 89, 40, 23, 81, 92, 68, 109, 144, 115, 21, 57, 102, 65, 32, 98, 17, 47, 133, 112, 20, 58, 129, 113, 44, 29, 52, 63, 83, 100, 137, 28, 53, 43, 19, 45, 88, 94, 36, 14, 27, 60, 139, 122, 46, 108, 141, 38, 22, 49, 128, 42, 6, 62, 148, 18, 5, 39, 117, 127, 111, 30, 1, 4, 10, 143, 74, 8, 145, 69, 13, 132, 64, 80, 114, 25, 135, 71, 103, 26, 130, 110, 118, 140, 70, 54, 79, 76, 66, 120, 24, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 -0.15", "11 0.05", "12 -0.15", "13 0.08", "14 0.66", "15 0.08", "16 0.33", "17 0.08", "18 -0.15", "19 0.04", "2 -0.23", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.57", "7 0.14", "8 -0.14", "9 0.06" } }, { 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 { 8, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 16 19 20 rings", "6 11 13 21 22 23 26 rings", "6 19 20 24 25 27 28 rings", "6 8 10 12 15 17 18 rings" } } }, count { heavy-atom 30, 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 1 } } }