PC-Compound ::= { id { id cid 145099 }, 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 }, element { si, o, o, o, n, n, 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, 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 4, 7, 11, 12, 13, 8, 9, 10, 15, 16, 40, 14, 22, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 34, 35, 15, 36, 37, 38, 39, 17, 18, 19, 41, 20, 42, 21, 43, 21, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 20681, 10, -4 }, { 31284, 10, -4 }, { 24037, 10, -4 }, { 23532, 10, -4 }, { 51947, 10, -4 }, { -31453, 10, -4 }, { 2984, 10, -4 }, { 54328, 10, -4 }, { 48027, 10, -4 }, { 46965, 10, -4 }, { 43191, 10, -4 }, { 3675, 10, -3 }, { 31958, 10, -4 }, { -7645, 10, -4 }, { -21735, 10, -4 }, { -45153, 10, -4 }, { -50483, 10, -4 }, { -54094, 10, -4 }, { -6427, 10, -3 }, { -67882, 10, -4 }, { -7297, 10, -3 }, { 1654, 10, -4 }, { 1374, 10, -4 }, { 63305, 10, -4 }, { 56972, 10, -4 }, { 56921, 10, -4 }, { 45505, 10, -4 }, { 52411, 10, -4 }, { 49723, 10, -4 }, { 46907, 10, -4 }, { 41022, 10, -4 }, { 3559, 10, -3 }, { 39299, 10, -4 }, { 30126, 10, -4 }, { 28887, 10, -4 }, { -6337, 10, -4 }, { -6406, 10, -4 }, { -23098, 10, -4 }, { -22915, 10, -4 }, { -28184, 10, -4 }, { -44079, 10, -4 }, { -50299, 10, -4 }, { -68238, 10, -4 }, { -74658, 10, -4 }, { -83706, 10, -4 } }, y { { -4988, 10, -4 }, { -18006, 10, -4 }, { 4514, 10, -4 }, { 4165, 10, -4 }, { 5502, 10, -4 }, { 4911, 10, -4 }, { -10926, 10, -4 }, { -8871, 10, -4 }, { 1086, 10, -3 }, { 1233, 10, -3 }, { -17481, 10, -4 }, { 3603, 10, -4 }, { 15641, 10, -4 }, { 11, 10, -3 }, { -5758, 10, -4 }, { 2843, 10, -4 }, { -10178, 10, -4 }, { 1371, 10, -3 }, { -12257, 10, -4 }, { 11629, 10, -4 }, { -1354, 10, -4 }, { -17226, 10, -4 }, { -17411, 10, -4 }, { -1026, 10, -3 }, { -129, 10, -2 }, { 10577, 10, -4 }, { 21497, 10, -4 }, { 21826, 10, -4 }, { 6689, 10, -4 }, { -27791, 10, -4 }, { -14692, 10, -4 }, { 8525, 10, -4 }, { -6811, 10, -4 }, { 2127, 10, -3 }, { 22365, 10, -4 }, { 6654, 10, -4 }, { 6488, 10, -4 }, { -1209, 10, -3 }, { -11988, 10, -4 }, { 14509, 10, -4 }, { -18957, 10, -4 }, { 23901, 10, -4 }, { -22364, 10, -4 }, { 20117, 10, -4 }, { -2973, 10, -4 } }, z { { -265, 10, -4 }, { -233, 10, -4 }, { -13695, 10, -4 }, { 13517, 10, -4 }, { 449, 10, -4 }, { -543, 10, -4 }, { -67, 10, -3 }, { 1398, 10, -4 }, { -12555, 10, -4 }, { 12353, 10, -4 }, { 7583, 10, -4 }, { -20075, 10, -4 }, { 12836, 10, -4 }, { -728, 10, -4 }, { -584, 10, -4 }, { -171, 10, -4 }, { 197, 10, -4 }, { -157, 10, -4 }, { 563, 10, -4 }, { 211, 10, -4 }, { 571, 10, -4 }, { -9547, 10, -4 }, { 8025, 10, -4 }, { 7559, 10, -4 }, { -8457, 10, -4 }, { -18981, 10, -4 }, { -11629, 10, -4 }, { 13149, 10, -4 }, { 21349, 10, -4 }, { 8101, 10, -4 }, { 17972, 10, -4 }, { -29811, 10, -4 }, { -22415, 10, -4 }, { 22073, 10, -4 }, { 4727, 10, -4 }, { 7996, 10, -4 }, { -9583, 10, -4 }, { -9432, 10, -4 }, { 8363, 10, -4 }, { -837, 10, -4 }, { 194, 10, -4 }, { -436, 10, -4 }, { 841, 10, -4 }, { 216, 10, -4 }, { 856, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000236CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 682766, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "11724838 91 17385724750415598150", "12166972 35 18259988171178477389", "12236239 1 18259985968355580855", "12516196 113 18113337518490366613", "12616971 3 17274810368429030869", "12730499 353 17917999390242257582", "12916748 109 17489593346291217867", "13167372 99 18114745936766194733", "13533116 47 18338515244542469474", "14251764 18 18261107478985156130", "14933364 13 18413951685510328193", "15183329 4 17275109422822857217", "17844677 252 18202285805912080361", "20281389 69 18410291394248433505", "212847 35 18411138026390549538", "220451 1 18413674612965052319", "221357 26 16988849362517648737", "23081809 10 18408602557309942727", "23536379 177 18334295345058934451", "3004659 81 18334577902161967730", "34797466 226 17346885567680355741", "3545911 37 18411699893901552883", "4073 2 18114747130577563107", "4325135 7 18187365437449522375", "5104073 3 18410015404013486811", "542803 24 17967252005371573759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42281, 10, -2 }, { 1957, 10, -2 }, { 16, 10, -1 }, { 121, 10, -2 }, { 3044, 10, -2 }, { 14, 10, -2 }, { -28, 10, -2 }, { -177, 10, -2 }, { 39, 10, -2 }, { -7, 10, -1 }, { 27, 10, -2 }, { -217, 10, -2 }, { -37, 10, -2 }, { -6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 856746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 3, 17, 18, 5, 16, 14, 2, 7, 15, 8, 4, 12, 13, 9, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 0.97", "10 0.27", "11 0.28", "12 0.28", "13 0.28", "15 0.37", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.58", "20 -0.15", "21 -0.15", "3 -0.58", "4 -0.58", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.81", "6 -0.87", "7 -0.08", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 5 cation", "1 6 cation", "1 6 donor", "6 16 17 18 19 20 21 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 1 } }