PC-Compounds ::= { { id { id cid 62378783 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 11, 9, 7, 9, 28, 14, 21, 34, 14, 17, 7, 8, 22, 23, 24, 25, 26, 27, 10, 12, 13, 15, 16, 14, 29, 17, 30, 18, 31, 19, 32, 33, 20, 35, 20, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 30864, 10, -4 }, { -20937, 10, -4 }, { -325, 10, -3 }, { -22912, 10, -4 }, { -41931, 10, -4 }, { 14181, 10, -4 }, { 6458, 10, -4 }, { 21712, 10, -4 }, { -16355, 10, -4 }, { -25226, 10, -4 }, { 33932, 10, -4 }, { -19843, 10, -4 }, { -38953, 10, -4 }, { -28545, 10, -4 }, { 33731, 10, -4 }, { 37257, 10, -4 }, { -468, 10, -2 }, { 36854, 10, -4 }, { 4038, 10, -3 }, { 40178, 10, -4 }, { -30795, 10, -4 }, { 7346, 10, -4 }, { 21332, 10, -4 }, { 13214, 10, -4 }, { 1357, 10, -4 }, { 14423, 10, -4 }, { 27313, 10, -4 }, { -26, 10, -3 }, { -9239, 10, -4 }, { -43548, 10, -4 }, { 31476, 10, -4 }, { 37423, 10, -4 }, { -5756, 10, -3 }, { -12876, 10, -4 }, { 36761, 10, -4 }, { 4297, 10, -3 }, { 42624, 10, -4 }, { -38092, 10, -4 }, { -24358, 10, -4 }, { -361, 10, -2 } }, y { { 14367, 10, -4 }, { 31106, 10, -4 }, { 17944, 10, -4 }, { -28093, 10, -4 }, { -14171, 10, -4 }, { 30538, 10, -4 }, { 28499, 10, -4 }, { 18047, 10, -4 }, { 20151, 10, -4 }, { 8237, 10, -4 }, { 105, 10, -3 }, { -4448, 10, -4 }, { 9731, 10, -4 }, { -1523, 10, -3 }, { -7068, 10, -4 }, { -4385, 10, -4 }, { -1684, 10, -4 }, { -20621, 10, -4 }, { -17936, 10, -4 }, { -26055, 10, -4 }, { -39979, 10, -4 }, { 3361, 10, -3 }, { 38708, 10, -4 }, { 25972, 10, -4 }, { 37813, 10, -4 }, { 10127, 10, -4 }, { 20262, 10, -4 }, { 8731, 10, -4 }, { -6069, 10, -4 }, { 19439, 10, -4 }, { -3181, 10, -4 }, { 1892, 10, -4 }, { -1062, 10, -4 }, { -28968, 10, -4 }, { -26934, 10, -4 }, { -22168, 10, -4 }, { -36604, 10, -4 }, { -39673, 10, -4 }, { -48679, 10, -4 }, { -4149, 10, -3 } }, z { { -788, 10, -4 }, { -1833, 10, -4 }, { 5385, 10, -4 }, { -2813, 10, -4 }, { 654, 10, -4 }, { -6608, 10, -4 }, { 636, 10, -3 }, { -11023, 10, -4 }, { 1305, 10, -4 }, { 1078, 10, -4 }, { 259, 10, -4 }, { -778, 10, -4 }, { 2722, 10, -4 }, { -91, 10, -3 }, { -11082, 10, -4 }, { 12668, 10, -4 }, { 2434, 10, -4 }, { -10015, 10, -4 }, { 13735, 10, -4 }, { 2394, 10, -4 }, { -3144, 10, -4 }, { -1461, 10, -3 }, { -5065, 10, -4 }, { 146, 10, -2 }, { 9063, 10, -4 }, { -13158, 10, -4 }, { -20182, 10, -4 }, { 8395, 10, -4 }, { -241, 10, -3 }, { 4236, 10, -4 }, { -20968, 10, -4 }, { 21535, 10, -4 }, { 3679, 10, -4 }, { -1629, 10, -4 }, { -18853, 10, -4 }, { 23397, 10, -4 }, { 3223, 10, -4 }, { -11301, 10, -4 }, { -4781, 10, -4 }, { 6313, 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 "03B7D31F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634185, 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 { 35521, 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 { "10616163 171 18196660811207534951", "12038231 1 17690846661722909718", "12422481 6 18126592045437914697", "12553582 1 18412266142210412244", "12596599 1 18272666648437675602", "12633257 1 18341624667820448757", "13122387 1 18410856581363150118", "13828863 39 16341138170060561328", "15003188 105 17975690916013461022", "15352361 1 18410856521328001256", "15537594 2 18264226852906281961", "17492 89 18337956804220643942", "19026451 147 17694472125285529166", "20291156 8 18336549326547356760", "20403669 9 18341050726866420783", "20775530 9 18411136918273273414", "21315759 227 18042963370690307090", "23559900 14 18343591728471813644", "314173 41 18410862083247592948", "339767 52 18336253579357106106", "3680242 22 18337963285689556787", "4283 87 18335697299224450186", "463206 1 18336834194347596154", "5309563 4 17256535639078178411", "556388 4 18122341547610934511", "602551 16 17979916008971266738", "6433294 58 18195249042488165026", "6823239 73 18058751164186118878", "7097593 13 18410574032480572236", "9795274 37 18117841229243775794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 998, 10, -2 }, { 456, 10, -2 }, { 102, 10, -2 }, { 7, 10, -2 }, { 89, 10, -2 }, { -5, 10, -2 }, { 658, 10, -2 }, { -87, 10, -2 }, { -129, 10, -2 }, { 5, 10, -1 }, { 121, 10, -2 }, { 1, 10, -1 }, { -84, 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 { 846364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2282, 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, 59, 81, 23, 62, 92, 49, 7, 68, 11, 57, 43, 14, 40, 89, 107, 58, 108, 48, 8, 101, 22, 44, 109, 54, 50, 110, 24, 31, 47, 37, 35, 90, 106, 66, 80, 77, 28, 63, 21, 95, 17, 74, 18, 83, 98, 103, 51, 38, 4, 65, 72, 41, 75, 61, 97, 85, 76, 12, 30, 46, 69, 6, 55, 64, 53, 71, 32, 25, 34, 15, 100, 56, 94, 67, 105, 16, 73, 52, 79, 29, 87, 2, 45, 84, 13, 60, 9, 93, 82, 102, 88, 91, 104, 27, 36, 70, 96, 19, 86, 10, 99, 78, 20, 42, 26, 3, 5, 33, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.09", "11 0.08", "12 -0.15", "13 -0.15", "14 0.41", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.37", "28 0.37", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "4 -0.87", "5 -0.62", "7 0.3", "8 0.28", "9 0.54" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 14 cation", "6 11 15 16 18 19 20 rings", "6 5 10 12 13 14 17 rings" } } }, count { heavy-atom 21, 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 4 } } }