PC-Compounds ::= { { id { id cid 9624156 }, 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, n, n, n, n, 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, 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, 2, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 29, 3, 7, 11, 9, 5, 28, 29, 50, 31, 8, 10, 32, 9, 33, 34, 12, 13, 14, 15, 16, 17, 18, 19, 35, 20, 36, 21, 37, 22, 38, 25, 39, 26, 40, 23, 41, 23, 42, 24, 43, 24, 44, 45, 28, 27, 46, 27, 47, 48, 49, 30, 31, 51, 52 }, order { double, single, single, single, double, single, double, single, single, triple, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 10, below 32, parity any, type tetrahedral }, planar { left 4, ltop -1, lbottom 5, right 28, rtop 49, rbottom 24, parity opposite, 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, 50, 51, 52 }, conformers { { x { { 70118, 10, -4 }, { -16838, 10, -4 }, { -26305, 10, -4 }, { 47044, 10, -4 }, { 5934, 10, -3 }, { 104685, 10, -4 }, { -21625, 10, -4 }, { -3642, 10, -3 }, { -37587, 10, -4 }, { -20008, 10, -4 }, { -3323, 10, -4 }, { -50521, 10, -4 }, { -19584, 10, -4 }, { -18932, 10, -4 }, { -87, 10, -4 }, { 6812, 10, -4 }, { -62102, 10, -4 }, { -51419, 10, -4 }, { -18076, 10, -4 }, { -17425, 10, -4 }, { 1328, 10, -3 }, { 20179, 10, -4 }, { -16998, 10, -4 }, { 23227, 10, -4 }, { -74531, 10, -4 }, { -63849, 10, -4 }, { -75405, 10, -4 }, { 37349, 10, -4 }, { 70459, 10, -4 }, { 8331, 10, -3 }, { 95232, 10, -4 }, { -16865, 10, -4 }, { -38389, 10, -4 }, { -43205, 10, -4 }, { -20432, 10, -4 }, { -19586, 10, -4 }, { -7753, 10, -4 }, { 466, 10, -3 }, { -6188, 10, -3 }, { -42576, 10, -4 }, { -17752, 10, -4 }, { -16672, 10, -4 }, { 15678, 10, -4 }, { 27874, 10, -4 }, { -15847, 10, -4 }, { -83532, 10, -4 }, { -64534, 10, -4 }, { -85082, 10, -4 }, { 39221, 10, -4 }, { 60022, 10, -4 }, { 83249, 10, -4 }, { 83476, 10, -4 } }, y { { -2192, 10, -4 }, { 2314, 10, -4 }, { 10648, 10, -4 }, { 6446, 10, -4 }, { 9648, 10, -4 }, { 1236, 10, -4 }, { -958, 10, -3 }, { -6181, 10, -4 }, { 604, 10, -3 }, { -21599, 10, -4 }, { 4578, 10, -4 }, { 12042, 10, -4 }, { -34312, 10, -4 }, { -20064, 10, -4 }, { 1237, 10, -3 }, { -972, 10, -4 }, { 6499, 10, -4 }, { 23378, 10, -4 }, { -45533, 10, -4 }, { -31287, 10, -4 }, { 14609, 10, -4 }, { 1268, 10, -4 }, { -4402, 10, -3 }, { 9028, 10, -4 }, { 12266, 10, -4 }, { 29146, 10, -4 }, { 2359, 10, -3 }, { 114, 10, -2 }, { 487, 10, -3 }, { 9495, 10, -4 }, { 4869, 10, -4 }, { -1113, 10, -3 }, { -3293, 10, -4 }, { -14202, 10, -4 }, { -35613, 10, -4 }, { -10461, 10, -4 }, { 16756, 10, -4 }, { -6989, 10, -4 }, { -2255, 10, -4 }, { 27904, 10, -4 }, { -55449, 10, -4 }, { -30123, 10, -4 }, { 20678, 10, -4 }, { -3149, 10, -4 }, { -52759, 10, -4 }, { 7956, 10, -4 }, { 37963, 10, -4 }, { 28085, 10, -4 }, { 17664, 10, -4 }, { 15476, 10, -4 }, { 20446, 10, -4 }, { 5743, 10, -4 } }, z { { 11108, 10, -4 }, { 5345, 10, -4 }, { 742, 10, -4 }, { -1024, 10, -4 }, { -5662, 10, -4 }, { 7355, 10, -4 }, { 11914, 10, -4 }, { 13908, 10, -4 }, { 5191, 10, -4 }, { 3185, 10, -4 }, { 2014, 10, -4 }, { 2477, 10, -4 }, { 8878, 10, -4 }, { -10624, 10, -4 }, { -9095, 10, -4 }, { 9829, 10, -4 }, { 7964, 10, -4 }, { -5626, 10, -4 }, { 73, 10, -3 }, { -1877, 10, -3 }, { -1239, 10, -3 }, { 6534, 10, -4 }, { -13093, 10, -4 }, { -453, 10, -3 }, { 5358, 10, -4 }, { -823, 10, -3 }, { -2737, 10, -4 }, { -8007, 10, -4 }, { 106, 10, -3 }, { -5494, 10, -4 }, { 169, 10, -3 }, { 21667, 10, -4 }, { 24292, 10, -4 }, { 10877, 10, -4 }, { 19633, 10, -4 }, { -15626, 10, -4 }, { -15428, 10, -4 }, { 18607, 10, -4 }, { 14379, 10, -4 }, { -10035, 10, -4 }, { 5148, 10, -4 }, { -29543, 10, -4 }, { -21075, 10, -4 }, { 12799, 10, -4 }, { -19439, 10, -4 }, { 9646, 10, -4 }, { -14535, 10, -4 }, { -4762, 10, -4 }, { -16932, 10, -4 }, { -1395, 10, -3 }, { -5919, 10, -4 }, { -1579, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0092DA5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 978239, 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 { 45679, 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 { "10050765 1 18122064466681615012", "10190206 1 18340193177466182119", "10369192 42 18335138658004390149", "10577160 183 18335126596939650510", "11135926 11 16732973246575867690", "11297750 10 17484515986763565363", "11315181 36 16845576448025507608", "11524674 6 18272652346312488199", "11607047 191 17168424849532011073", "12144603 126 17894355497690970148", "12166972 35 12319728168027438203", "12522641 33 18342736265876508205", "12643181 29 18343301488025929858", "12758862 11 18273213119271826992", "14856354 85 16588029034489250553", "15131766 46 14854169669220059134", "15347591 1 18194965369327274120", "15439362 3 18193276291880742027", "15849732 13 18186524289157645421", "18681886 176 18335699464558387241", "19315958 150 18341336609181346582", "20505436 4 18113613478149048522", "20554085 129 17916854742824130859", "20721686 146 17750508482666964925", "20771845 165 18265903449552145437", "21033648 29 18341604941463751649", "21133665 82 18409451345652423794", "21756936 100 18333730234879387979", "23559900 14 18130506426859961176", "249057 3 18411702101715690356", "2747138 104 8790878563049890878", "3633792 109 18129386986277742353", "397830 11 17701814609139472224", "4015057 19 16558749065669135833", "4017518 198 18343586226582512070", "4403749 210 17845366829929056438", "44802255 64 18410863169884978959", "4874694 18 18131069321564324422", "559249 180 18410295851744024130", "58260988 114 16951702469974830347", "59755656 520 18411694396680894685", "6009941 240 18130788984331609446", "6669772 16 18271531888488354167", "6691757 9 18130516291982913835", "68570916 9 18191870235900795836", "9953998 17 18342454877179074736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60719, 10, -2 }, { 2432, 10, -2 }, { 413, 10, -2 }, { 127, 10, -2 }, { 6324, 10, -2 }, { 679, 10, -2 }, { 18, 10, -2 }, { -2008, 10, -2 }, { -332, 10, -2 }, { -781, 10, -2 }, { 163, 10, -2 }, { -45, 10, -2 }, { 59, 10, -2 }, { -15, 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 { 1324986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3264, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 10, 3, 15, 12, 14, 6, 5, 8, 11, 9, 16, 4, 2, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 -0.14", "11 0.1", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.3", "29 0.57", "3 -0.49", "30 0.26", "31 0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "40 0.15", "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 0.06", "5 -0.37", "50 0.37", "6 -0.56", "7 0.51", "8 0.06", "9 0.3" } }, { 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 { 76, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 3 7 8 9 rings", "6 10 13 14 19 20 23 rings", "6 11 15 16 21 22 24 rings", "6 12 17 18 25 26 27 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }