PC-Compounds ::= { { id { id cid 70495721 }, 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 }, element { 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, 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, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24 }, aid2 { 8, 10, 11, 17, 25, 49, 25, 6, 7, 26, 27, 8, 12, 14, 28, 29, 13, 10, 11, 30, 31, 32, 33, 34, 35, 15, 36, 16, 37, 38, 39, 40, 16, 41, 42, 18, 19, 21, 43, 22, 44, 21, 22, 23, 45, 46, 24, 47, 25, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 23, ltop 20, lbottom 47, right 24, rtop 25, rbottom 48, parity any, type planar } }, 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 }, conformers { { x { { 33622, 10, -4 }, { 9333, 10, -4 }, { -64342, 10, -4 }, { -64906, 10, -4 }, { 16594, 10, -4 }, { 23192, 10, -4 }, { 26324, 10, -4 }, { 31412, 10, -4 }, { 30942, 10, -4 }, { 36124, 10, -4 }, { 15953, 10, -4 }, { 2106, 10, -3 }, { 375, 10, -2 }, { 19627, 10, -4 }, { 27146, 10, -4 }, { 35367, 10, -4 }, { -2648, 10, -4 }, { -10797, 10, -4 }, { -6695, 10, -4 }, { -27041, 10, -4 }, { -22993, 10, -4 }, { -1889, 10, -3 }, { -39764, 10, -4 }, { -46654, 10, -4 }, { -59466, 10, -4 }, { 12212, 10, -4 }, { 8116, 10, -4 }, { 30339, 10, -4 }, { 34899, 10, -4 }, { 33311, 10, -4 }, { 36006, 10, -4 }, { 46946, 10, -4 }, { 31307, 10, -4 }, { 1387, 10, -3 }, { 12654, 10, -4 }, { 14704, 10, -4 }, { 44241, 10, -4 }, { 26778, 10, -4 }, { 1124, 10, -3 }, { 15842, 10, -4 }, { 25505, 10, -4 }, { 40167, 10, -4 }, { -8165, 10, -4 }, { -375, 10, -4 }, { -29125, 10, -4 }, { -21867, 10, -4 }, { -43744, 10, -4 }, { -43123, 10, -4 }, { -7289, 10, -3 } }, y { { -4555, 10, -4 }, { -28337, 10, -4 }, { 16092, 10, -4 }, { 11942, 10, -4 }, { 17135, 10, -4 }, { 16329, 10, -4 }, { 21572, 10, -4 }, { 5541, 10, -4 }, { -28116, 10, -4 }, { -17481, 10, -4 }, { -26956, 10, -4 }, { 26522, 10, -4 }, { 4943, 10, -4 }, { 22046, 10, -4 }, { 25923, 10, -4 }, { 15135, 10, -4 }, { -21826, 10, -4 }, { -19744, 10, -4 }, { -17292, 10, -4 }, { -8594, 10, -4 }, { -13127, 10, -4 }, { -10674, 10, -4 }, { -1711, 10, -4 }, { 4233, 10, -4 }, { 11, 10, -1 }, { 7399, 10, -4 }, { 24101, 10, -4 }, { 315, 10, -2 }, { 14763, 10, -4 }, { -37987, 10, -4 }, { -27189, 10, -4 }, { -18733, 10, -4 }, { -1899, 10, -3 }, { -17307, 10, -4 }, { -34991, 10, -4 }, { 35006, 10, -4 }, { -3081, 10, -4 }, { 25276, 10, -4 }, { 2908, 10, -3 }, { 12176, 10, -4 }, { 33869, 10, -4 }, { 14715, 10, -4 }, { -234, 10, -2 }, { -18874, 10, -4 }, { -1196, 10, -3 }, { -7198, 10, -4 }, { -1393, 10, -4 }, { 4493, 10, -4 }, { 20715, 10, -4 } }, z { { -5295, 10, -4 }, { 774, 10, -4 }, { -12179, 10, -4 }, { 10245, 10, -4 }, { -12914, 10, -4 }, { 455, 10, -4 }, { -23919, 10, -4 }, { 3709, 10, -4 }, { -9498, 10, -4 }, { 57, 10, -4 }, { -11722, 10, -4 }, { 9736, 10, -4 }, { 16244, 10, -4 }, { -37561, 10, -4 }, { 22273, 10, -4 }, { 25527, 10, -4 }, { 2179, 10, -4 }, { -8949, 10, -4 }, { 14735, 10, -4 }, { 5034, 10, -4 }, { -7521, 10, -4 }, { 16162, 10, -4 }, { 6524, 10, -4 }, { -347, 10, -3 }, { -627, 10, -4 }, { -15437, 10, -4 }, { -12539, 10, -4 }, { -2154, 10, -3 }, { -24454, 10, -4 }, { -5361, 10, -4 }, { -19174, 10, -4 }, { 1283, 10, -4 }, { 9802, 10, -4 }, { -16506, 10, -4 }, { -18407, 10, -4 }, { 7342, 10, -4 }, { 19089, 10, -4 }, { -45191, 10, -4 }, { -37564, 10, -4 }, { -40404, 10, -4 }, { 29493, 10, -4 }, { 35261, 10, -4 }, { -18831, 10, -4 }, { 2343, 10, -3 }, { -1641, 10, -3 }, { 26025, 10, -4 }, { 16646, 10, -4 }, { -13717, 10, -4 }, { -10838, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433ADE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716489, 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 { 40653, 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 { "10675989 125 18131067147377593153", "11370993 70 17843108458198379490", "11582403 64 16413773029093290464", "12633257 1 17096073801030235195", "13150687 139 10302374002842385210", "13965767 371 18193531532891254106", "14251764 30 12830588668120794576", "14713325 29 15878179118719197668", "15342816 4 10807946950414016631", "15420108 30 17844220004863179778", "20715895 44 18131059420836311411", "21298829 104 17917429787363214449", "21304303 282 16912811678511528086", "21344244 181 14315432641301680910", "21475661 188 18040718052419666599", "23559900 14 18336274452962104651", "338550 245 18120108190703874977", "3797600 57 16091511849023494514", "44317340 157 18343300345849562951", "474 4 18261397754070573639", "495365 180 18202279234026314514", "50150288 127 12477984454573911476", "508706 21 17823695257908636005", "513532 50 17561089098551296260", "5951187 136 17346328089272949353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1114, 10, -2 }, { 375, 10, -2 }, { 261, 10, -2 }, { 2308, 10, -2 }, { 104, 10, -2 }, { -145, 10, -2 }, { -707, 10, -2 }, { 118, 10, -2 }, { -285, 10, -2 }, { -85, 10, -2 }, { -312, 10, -2 }, { -239, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1021665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 81, 26, 43, 79, 67, 31, 27, 60, 77, 97, 65, 20, 73, 94, 89, 86, 51, 4, 30, 53, 98, 76, 19, 25, 9, 33, 5, 58, 68, 46, 38, 47, 39, 80, 93, 28, 54, 91, 71, 70, 12, 17, 92, 34, 72, 2, 56, 66, 59, 44, 45, 62, 36, 52, 48, 87, 11, 78, 69, 63, 23, 18, 32, 74, 16, 7, 88, 64, 55, 75, 82, 21, 35, 90, 57, 13, 8, 24, 83, 3, 29, 42, 41, 61, 49, 84, 85, 95, 15, 50, 40, 22, 14, 6, 96, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.28", "11 0.28", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.03", "21 -0.15", "22 -0.15", "23 -0.18", "24 -0.14", "25 0.71", "3 -0.65", "36 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 0.14", "6 -0.14", "8 0.08" } }, { 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 { 1, 10, 1 } }, { 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 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 25 anion", "6 17 18 19 20 21 22 rings", "6 6 8 12 13 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }