PC-Compounds ::= { { id { id cid 66653136 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 16, 16, 16 }, aid2 { 6, 7, 15, 16, 14, 25, 14, 15, 10, 14, 17, 8, 11, 9, 18, 12, 15, 19, 20, 21, 13, 22, 13, 23, 24, 26, 27, 28 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 14, bottom 10, below 17, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -18022, 10, -4 }, { 22014, 10, -4 }, { -35502, 10, -4 }, { -28454, 10, -4 }, { 39449, 10, -4 }, { -24454, 10, -4 }, { -4828, 10, -4 }, { 4437, 10, -4 }, { 17959, 10, -4 }, { -35912, 10, -4 }, { -569, 10, -4 }, { 22218, 10, -4 }, { 12953, 10, -4 }, { -29465, 10, -4 }, { 27619, 10, -4 }, { 30556, 10, -4 }, { -17531, 10, -4 }, { 1009, 10, -4 }, { -43188, 10, -4 }, { -41178, 10, -4 }, { -32226, 10, -4 }, { -7741, 10, -4 }, { 32712, 10, -4 }, { 16265, 10, -4 }, { -38812, 10, -4 }, { 24679, 10, -4 }, { 34286, 10, -4 }, { 38857, 10, -4 } }, y { { 9285, 10, -4 }, { -1837, 10, -3 }, { -20508, 10, -4 }, { -13296, 10, -4 }, { -5569, 10, -4 }, { 627, 10, -4 }, { 11912, 10, -4 }, { 1483, 10, -4 }, { 4181, 10, -4 }, { 8289, 10, -4 }, { 25039, 10, -4 }, { 17308, 10, -4 }, { 27736, 10, -4 }, { -11577, 10, -4 }, { -669, 10, -3 }, { -29848, 10, -4 }, { -2769, 10, -4 }, { -8671, 10, -4 }, { 11455, 10, -4 }, { 2237, 10, -4 }, { 17378, 10, -4 }, { 33201, 10, -4 }, { 19582, 10, -4 }, { 37956, 10, -4 }, { -28345, 10, -4 }, { -383, 10, -2 }, { -32231, 10, -4 }, { -28056, 10, -4 } }, z { { 4696, 10, -4 }, { -4026, 10, -4 }, { -5469, 10, -4 }, { 14866, 10, -4 }, { 385, 10, -3 }, { -4646, 10, -4 }, { 2634, 10, -4 }, { 256, 10, -3 }, { 45, 10, -3 }, { -11025, 10, -4 }, { 598, 10, -4 }, { -1585, 10, -4 }, { -1514, 10, -4 }, { 2788, 10, -4 }, { 375, 10, -4 }, { -4552, 10, -4 }, { -12461, 10, -4 }, { 439, 10, -3 }, { -3464, 10, -4 }, { -18469, 10, -4 }, { -15901, 10, -4 }, { 639, 10, -4 }, { -3273, 10, -4 }, { -3108, 10, -4 }, { -586, 10, -4 }, { -8228, 10, -4 }, { 5453, 10, -4 }, { -11448, 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 "03F90BD000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465566, 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 { 30513, 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 { "11137873 295 18408886231019609115", "116883 192 18266734684363716308", "12553582 1 18194412086722529626", "13296908 3 18409163354951953225", "14251705 54 18410859901172305839", "16945 1 18268713981419033528", "17990270 104 18336825385301126001", "20201158 50 18409163294574393779", "20645477 70 18264198291859274695", "20871998 22 18340492166643869528", "221490 88 18263085568468919594", "2255824 54 18122632909555011228", "22802520 49 18187361077857574933", "23114952 82 18113900476469616852", "23402539 116 18262226743188735898", "23530152 11 17617946171921150900", "23557571 272 18055915386427916068", "23559900 14 18338787906826082616", "2748010 2 18336261335778307889", "33824 294 17978508964140701875", "5902787 121 18260539026698477024", "6338986 31 18339356362378905504", "7364860 26 18267865162826911672", "81228 2 18121779426644522688", "8809292 202 18259983764789425193", "9709674 26 18339919307847468695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 652, 10, -2 }, { 315, 10, -2 }, { 86, 10, -2 }, { 176, 10, -2 }, { 23, 10, -2 }, { 7, 10, -2 }, { 43, 10, -1 }, { -67, 10, -2 }, { -173, 10, -2 }, { -32, 10, -2 }, { 62, 10, -2 }, { 16, 10, -2 }, { 59, 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 { 62006, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1723, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 92, 110, 107, 29, 94, 108, 89, 76, 6, 103, 56, 38, 83, 86, 109, 54, 7, 72, 100, 40, 42, 62, 61, 59, 97, 14, 87, 52, 104, 88, 78, 64, 25, 10, 79, 113, 9, 50, 105, 53, 51, 106, 98, 18, 66, 34, 47, 77, 13, 30, 49, 101, 99, 3, 20, 115, 45, 58, 74, 93, 60, 21, 57, 84, 65, 31, 12, 73, 68, 4, 33, 102, 111, 63, 26, 85, 11, 15, 41, 36, 39, 75, 44, 80, 2, 90, 112, 27, 35, 114, 5, 81, 43, 32, 37, 16, 70, 17, 67, 48, 23, 8, 24, 19, 46, 22, 96, 82, 71, 69, 55, 28, 95, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.66", "15 0.63", "16 0.28", "18 0.15", "2 -0.43", "22 0.15", "23 0.15", "24 0.15", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 0.34", "7 0.08", "8 -0.15", "9 0.09" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 14 anion", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }