PC-Compounds ::= { { id { id cid 53092413 }, 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 { s, f, o, o, o, o, 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, 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, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 11, 18, 32, 12, 13, 15, 26, 27, 25, 11, 15, 16, 10, 11, 14, 25, 40, 12, 17, 33, 34, 14, 21, 20, 17, 18, 35, 36, 23, 20, 22, 24, 37, 22, 38, 39, 41, 42, 43, 44, 45, 46, 26, 47, 48, 28, 29, 30, 49, 31, 50, 32, 51, 32, 52 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { 26247, 10, -4 }, { 51607, 10, -4 }, { -19848, 10, -4 }, { 28707, 10, -4 }, { -2956, 10, -4 }, { -31942, 10, -4 }, { 26167, 10, -4 }, { 4453, 10, -4 }, { -22681, 10, -4 }, { -567, 10, -4 }, { 173, 10, -2 }, { -15517, 10, -4 }, { -32268, 10, -4 }, { -33786, 10, -4 }, { 21756, 10, -4 }, { 39388, 10, -4 }, { 6949, 10, -4 }, { 41368, 10, -4 }, { -57672, 10, -4 }, { -46488, 10, -4 }, { -43452, 10, -4 }, { -56153, 10, -4 }, { 5439, 10, -3 }, { -71261, 10, -4 }, { -22397, 10, -4 }, { -8346, 10, -4 }, { 10673, 10, -4 }, { 19046, 10, -4 }, { 16127, 10, -4 }, { 32873, 10, -4 }, { 29955, 10, -4 }, { 38328, 10, -4 }, { -19909, 10, -4 }, { -1889, 10, -3 }, { 47101, 10, -4 }, { 266, 10, -3 }, { -48398, 10, -4 }, { -42438, 10, -4 }, { -6478, 10, -3 }, { -13737, 10, -4 }, { 54736, 10, -4 }, { 62751, 10, -4 }, { 55981, 10, -4 }, { -78588, 10, -4 }, { -74654, 10, -4 }, { -71156, 10, -4 }, { -2698, 10, -4 }, { -8741, 10, -4 }, { 15204, 10, -4 }, { 965, 10, -3 }, { 39404, 10, -4 }, { 34206, 10, -4 } }, y { { -3089, 10, -4 }, { 24359, 10, -4 }, { -14966, 10, -4 }, { -44704, 10, -4 }, { 29791, 10, -4 }, { 3059, 10, -3 }, { -24914, 10, -4 }, { -15792, 10, -4 }, { 10887, 10, -4 }, { -26505, 10, -4 }, { -15558, 10, -4 }, { -26693, 10, -4 }, { -10136, 10, -4 }, { 2668, 10, -4 }, { -35877, 10, -4 }, { -22211, 10, -4 }, { -36244, 10, -4 }, { -11043, 10, -4 }, { -713, 10, -4 }, { 7379, 10, -4 }, { -18229, 10, -4 }, { -13517, 10, -4 }, { -5511, 10, -4 }, { 4315, 10, -4 }, { 23892, 10, -4 }, { 29472, 10, -4 }, { 28434, 10, -4 }, { 32945, 10, -4 }, { 22548, 10, -4 }, { 31569, 10, -4 }, { 21171, 10, -4 }, { 25681, 10, -4 }, { -27422, 10, -4 }, { -35402, 10, -4 }, { -28904, 10, -4 }, { -44523, 10, -4 }, { 17181, 10, -4 }, { -28189, 10, -4 }, { -19918, 10, -4 }, { 6819, 10, -4 }, { -4881, 10, -4 }, { -11798, 10, -4 }, { 4514, 10, -4 }, { -3812, 10, -4 }, { 1156, 10, -3 }, { 9128, 10, -4 }, { 22945, 10, -4 }, { 39624, 10, -4 }, { 37804, 10, -4 }, { 19003, 10, -4 }, { 35116, 10, -4 }, { 16577, 10, -4 } }, z { { -16287, 10, -4 }, { 9802, 10, -4 }, { 8542, 10, -4 }, { 9499, 10, -4 }, { 5049, 10, -4 }, { -11172, 10, -4 }, { -2641, 10, -4 }, { -6545, 10, -4 }, { -2162, 10, -4 }, { 567, 10, -4 }, { -7753, 10, -4 }, { 1919, 10, -4 }, { 5209, 10, -4 }, { -114, 10, -4 }, { 4569, 10, -4 }, { -5418, 10, -4 }, { 603, 10, -3 }, { -12563, 10, -4 }, { -1429, 10, -4 }, { -3434, 10, -4 }, { 7212, 10, -4 }, { 3893, 10, -4 }, { -17099, 10, -4 }, { -4967, 10, -4 }, { -7347, 10, -4 }, { -8004, 10, -4 }, { 6236, 10, -4 }, { -3968, 10, -4 }, { 17645, 10, -4 }, { -2764, 10, -4 }, { 1885, 10, -3 }, { 8646, 10, -4 }, { -8127, 10, -4 }, { 7666, 10, -4 }, { -1871, 10, -4 }, { 1156, 10, -3 }, { -7566, 10, -4 }, { 11433, 10, -4 }, { 5541, 10, -4 }, { 501, 10, -4 }, { -28024, 10, -4 }, { -13859, 10, -4 }, { -12995, 10, -4 }, { -543, 10, -3 }, { 2504, 10, -4 }, { -14805, 10, -4 }, { -14792, 10, -4 }, { -12102, 10, -4 }, { -12887, 10, -4 }, { 25616, 10, -4 }, { -10683, 10, -4 }, { 27724, 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 "032A203D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945666, 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 { 4576, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10864689 126 18339366257994404375", "12156800 1 16010412566731742253", "13402501 40 18340208586906590356", "13617811 41 18187649137140918613", "14725015 67 18336823078782258258", "14931854 50 18337404729355752534", "14932702 115 17909545056732377136", "15351339 4 18191311477413475090", "16067689 134 17550964585283668441", "17093844 170 18267869552563199368", "20642791 35 18410572860740477163", "20764821 26 18337670931397057468", "21344244 246 18267007531832447255", "23559900 14 18333454257355438477", "238918 7 18127395960078319856", "3298306 158 18198903806612582945", "4093350 32 17489881440419186845", "484989 97 18337125539644592638", "508706 21 18051136096496105102", "5265222 85 17905614658839921468", "532947 4 18339641248076633427", "56638632 33 17682393646376923562", "5776283 40 18191603032757492684", "59755656 215 18341331183841462873", "6669772 16 18340480166478877410", "6823239 73 18411132515599804241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6167, 10, -1 }, { 1224, 10, -2 }, { 579, 10, -2 }, { 136, 10, -2 }, { 1431, 10, -2 }, { 85, 10, -2 }, { 9, 10, -2 }, { -48, 10, -2 }, { -182, 10, -2 }, { -542, 10, -2 }, { 124, 10, -2 }, { -148, 10, -2 }, { -43, 10, -2 }, { 229, 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 { 1327506, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3433, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 31, 2, 80, 65, 70, 52, 42, 33, 7, 17, 97, 86, 44, 54, 76, 91, 28, 38, 98, 68, 34, 16, 96, 30, 60, 5, 79, 3, 41, 49, 84, 32, 77, 26, 94, 43, 4, 90, 36, 71, 64, 57, 9, 21, 93, 81, 50, 35, 40, 53, 63, 89, 74, 22, 20, 45, 75, 48, 88, 69, 62, 82, 14, 83, 95, 13, 19, 27, 92, 56, 67, 10, 11, 15, 85, 6, 51, 23, 12, 47, 58, 66, 24, 46, 25, 8, 39, 78, 55, 61, 37, 59, 72, 18, 29, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.03", "11 0.65", "12 0.42", "13 0.08", "14 0.12", "15 0.62", "16 -0.04", "17 -0.14", "18 -0.04", "19 -0.14", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.14", "25 0.57", "26 0.34", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.19", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.23", "8 -0.62", "9 -0.55" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 7 11 16 18 rings", "6 13 14 19 20 21 22 rings", "6 27 28 29 30 31 32 rings", "6 7 8 10 11 15 17 rings" } } }, count { heavy-atom 32, 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 3 } } }