PC-Compounds ::= { { id { id cid 24154435 }, 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 }, element { s, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 10, 5, 6, 9, 7, 8, 10, 10, 13, 33, 7, 22, 23, 8, 24, 25, 26, 27, 28, 29, 11, 30, 31, 12, 32, 14, 34, 15, 35, 36, 16, 17, 21, 37, 18, 38, 19, 39, 20, 40, 20, 41, 42, 43, 44 }, order { double, 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, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 32, right 12, rtop 14, rbottom 34, parity any, 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 }, conformers { { x { { 3936, 10, -3 }, { 235, 10, -4 }, { 26041, 10, -4 }, { 49303, 10, -4 }, { 12258, 10, -4 }, { 2176, 10, -4 }, { 24459, 10, -4 }, { 14169, 10, -4 }, { -11457, 10, -4 }, { 3812, 10, -3 }, { -24203, 10, -4 }, { -33975, 10, -4 }, { 63035, 10, -4 }, { -46711, 10, -4 }, { 72144, 10, -4 }, { -47844, 10, -4 }, { -57645, 10, -4 }, { -59908, 10, -4 }, { -6971, 10, -3 }, { -7084, 10, -3 }, { 80991, 10, -4 }, { 14155, 10, -4 }, { 10844, 10, -4 }, { -6666, 10, -4 }, { 3716, 10, -4 }, { 33225, 10, -4 }, { 23395, 10, -4 }, { 15355, 10, -4 }, { 12157, 10, -4 }, { -11539, 10, -4 }, { -11159, 10, -4 }, { -25212, 10, -4 }, { 47887, 10, -4 }, { -327, 10, -2 }, { 65048, 10, -4 }, { 64386, 10, -4 }, { 7163, 10, -3 }, { -39546, 10, -4 }, { -56948, 10, -4 }, { -60781, 10, -4 }, { -78224, 10, -4 }, { -80231, 10, -4 }, { 87408, 10, -4 }, { 81991, 10, -4 } }, y { { 21883, 10, -4 }, { -9534, 10, -4 }, { 2379, 10, -4 }, { 1222, 10, -4 }, { -17506, 10, -4 }, { 4475, 10, -4 }, { -11807, 10, -4 }, { 10634, 10, -4 }, { -1525, 10, -3 }, { 776, 10, -3 }, { -11155, 10, -4 }, { -4355, 10, -4 }, { 5339, 10, -4 }, { -265, 10, -4 }, { -4488, 10, -4 }, { 423, 10, -4 }, { 2925, 10, -4 }, { 4295, 10, -4 }, { 6798, 10, -4 }, { 7483, 10, -4 }, { -1256, 10, -4 }, { -1772, 10, -3 }, { -27863, 10, -4 }, { 10469, 10, -4 }, { 5162, 10, -4 }, { -17557, 10, -4 }, { -1289, 10, -3 }, { 21034, 10, -4 }, { 10952, 10, -4 }, { -12919, 10, -4 }, { -26209, 10, -4 }, { -14347, 10, -4 }, { -6563, 10, -4 }, { -1615, 10, -4 }, { 556, 10, -3 }, { 15429, 10, -4 }, { -14835, 10, -4 }, { -1764, 10, -4 }, { 2435, 10, -4 }, { 4877, 10, -4 }, { 9282, 10, -4 }, { 1051, 10, -3 }, { -8847, 10, -4 }, { 8923, 10, -4 } }, z { { -1236, 10, -3 }, { -1943, 10, -4 }, { -499, 10, -4 }, { 1061, 10, -4 }, { -4875, 10, -4 }, { -603, 10, -3 }, { 236, 10, -3 }, { 1175, 10, -4 }, { -8612, 10, -4 }, { -3479, 10, -4 }, { -1844, 10, -4 }, { -8048, 10, -4 }, { -1061, 10, -4 }, { -1894, 10, -4 }, { 5513, 10, -4 }, { 11992, 10, -4 }, { -9949, 10, -4 }, { 17824, 10, -4 }, { -4116, 10, -4 }, { 9771, 10, -4 }, { 15013, 10, -4 }, { -15691, 10, -4 }, { -1556, 10, -4 }, { -3569, 10, -4 }, { -16883, 10, -4 }, { -785, 10, -4 }, { 13221, 10, -4 }, { -1916, 10, -4 }, { 1197, 10, -3 }, { -19341, 10, -4 }, { -7917, 10, -4 }, { 849, 10, -3 }, { 7411, 10, -4 }, { -18498, 10, -4 }, { -11824, 10, -4 }, { 2987, 10, -4 }, { 2213, 10, -4 }, { 18648, 10, -4 }, { -20789, 10, -4 }, { 28635, 10, -4 }, { -10385, 10, -4 }, { 14312, 10, -4 }, { 19351, 10, -4 }, { 18616, 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 "0170914300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 548514, 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 { 30446, 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 { "10 15 17821732757736598565", "10087517 78 17131839737724883849", "10299344 5 13912323473613598392", "10670039 82 16773800260534899417", "10730089 173 16845576401033997081", "11089746 13 17632574976290968785", "11315181 36 13398913138148628891", "11524674 6 17313105271703168547", "12236239 1 17703791397364338591", "12596602 18 16660649587529690705", "12616971 3 18187643656545532814", "12838862 33 18130493159589977993", "13631057 29 18200587138337417703", "13668630 136 11314030175479440161", "14251764 18 18343299275321518638", "14344974 204 16661790919080177131", "14729087 3 17346878944408067369", "15183329 4 17989216944653860308", "15348495 7 17386015030286366241", "15352257 5 14779260900150808128", "15716309 27 15430038768271965763", "1577012 14 18335985384730634828", "200 152 8862949359991528591", "20281389 69 18408601482877288668", "20554085 129 16056587743442629910", "21095086 128 13984658140677135952", "21150785 3 13110960929136581818", "21267235 1 11458427925227323471", "21774942 28 16558759975023321552", "21792961 116 17241311496437104350", "23035841 295 13840263693305506384", "23198884 109 16415484839980509423", "23559900 14 11743829266566721719", "246663 6 14851604363148916586", "2767999 5 18202847656248183481", "2838139 119 18273213110454797801", "3009799 131 15913329104535180866", "3178227 256 17821447967852237512", "328311 84 16805602560510418634", "33532 11 14418124098737449520", "335352 9 18409727391964468262", "34797466 226 13840269183212986790", "4340502 62 16877661258297335522", "445580 204 17274829030183082627", "5104073 3 18190458457973553186", "5207 217 11023823989970458436", "5385378 56 18271246028202418590", "59755656 520 17458340875018021179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42108, 10, -2 }, { 2283, 10, -2 }, { 151, 10, -2 }, { 126, 10, -2 }, { 554, 10, -2 }, { 23, 10, -2 }, { 39, 10, -2 }, { 432, 10, -2 }, { 901, 10, -2 }, { 133, 10, -2 }, { -5, 10, -1 }, { -89, 10, -2 }, { 6, 10, -2 }, { -109, 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 { 847201, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2472, 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 { 2, 67, 105, 22, 40, 106, 95, 76, 59, 35, 66, 57, 52, 60, 68, 19, 110, 18, 63, 93, 17, 47, 98, 65, 100, 86, 11, 114, 5, 44, 82, 64, 28, 53, 15, 83, 34, 26, 112, 21, 12, 42, 97, 61, 31, 43, 32, 94, 24, 46, 108, 77, 113, 45, 8, 30, 4, 29, 20, 89, 13, 69, 37, 80, 3, 81, 56, 36, 14, 50, 96, 78, 84, 87, 39, 104, 51, 9, 10, 92, 23, 90, 72, 85, 79, 41, 6, 55, 16, 38, 74, 111, 107, 109, 88, 103, 7, 101, 62, 25, 115, 49, 70, 27, 58, 48, 102, 75, 54, 73, 33, 71, 1, 99, 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 { "32", "1 -0.38", "10 0.5", "11 -0.29", "12 -0.18", "13 0.44", "14 0.03", "15 -0.29", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.3", "3 -0.66", "32 0.15", "33 0.37", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.27", "6 0.27", "7 0.3", "8 0.3", "9 0.41" } }, { 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 { 82, 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 { "6", "1 1 acceptor", "1 2 cation", "1 21 hydrophobe", "1 4 donor", "6 14 16 17 18 19 20 rings", "6 2 3 5 6 7 8 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }