PC-Compounds ::= { { id { id cid 29678670 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 9, 10, 13, 19, 15, 20, 13, 14, 9, 14, 25, 8, 10, 11, 9, 13, 12, 22, 23, 24, 26, 27, 28, 15, 16, 17, 18, 20, 29, 30, 31, 32, 21, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { 1356, 10, -3 }, { 10269, 10, -4 }, { -27695, 10, -4 }, { 30027, 10, -4 }, { -14519, 10, -4 }, { -3076, 10, -4 }, { 33377, 10, -4 }, { 2162, 10, -3 }, { 1014, 10, -3 }, { 30438, 10, -4 }, { 47184, 10, -4 }, { 39707, 10, -4 }, { 21347, 10, -4 }, { -14534, 10, -4 }, { -27694, 10, -4 }, { -4057, 10, -3 }, { -49027, 10, -4 }, { -44803, 10, -4 }, { 8862, 10, -4 }, { -40714, 10, -4 }, { -3898, 10, -4 }, { 49514, 10, -4 }, { 54704, 10, -4 }, { 48343, 10, -4 }, { -4814, 10, -4 }, { 46773, 10, -4 }, { 34537, 10, -4 }, { 45443, 10, -4 }, { -59831, 10, -4 }, { -41128, 10, -4 }, { -40976, 10, -4 }, { -55717, 10, -4 }, { 8442, 10, -4 }, { 17467, 10, -4 }, { -42404, 10, -4 }, { -3713, 10, -4 }, { -12567, 10, -4 }, { -5272, 10, -4 } }, y { { -22849, 10, -4 }, { 21352, 10, -4 }, { 9413, 10, -4 }, { 2234, 10, -3 }, { -23169, 10, -4 }, { -2637, 10, -4 }, { -6624, 10, -4 }, { 1375, 10, -4 }, { -6182, 10, -4 }, { -1999, 10, -3 }, { -122, 10, -3 }, { -31458, 10, -4 }, { 15693, 10, -4 }, { -10955, 10, -4 }, { -4102, 10, -4 }, { -8928, 10, -4 }, { 2346, 10, -4 }, { -22982, 10, -4 }, { 35566, 10, -4 }, { 13258, 10, -4 }, { 39755, 10, -4 }, { 1948, 10, -4 }, { -8588, 10, -4 }, { 7396, 10, -4 }, { 7331, 10, -4 }, { -31633, 10, -4 }, { -41112, 10, -4 }, { -30686, 10, -4 }, { 2546, 10, -4 }, { -2721, 10, -3 }, { -29049, 10, -4 }, { -23867, 10, -4 }, { 38444, 10, -4 }, { 40401, 10, -4 }, { 23866, 10, -4 }, { 36713, 10, -4 }, { 34867, 10, -4 }, { 50591, 10, -4 } }, z { { -1748, 10, -4 }, { -3009, 10, -4 }, { 2139, 10, -4 }, { 8762, 10, -4 }, { -1294, 10, -4 }, { 521, 10, -4 }, { 255, 10, -4 }, { 1126, 10, -4 }, { 18, 10, -3 }, { -1322, 10, -4 }, { 962, 10, -4 }, { -2611, 10, -4 }, { 2798, 10, -4 }, { -201, 10, -4 }, { 717, 10, -4 }, { 386, 10, -4 }, { 1687, 10, -4 }, { -104, 10, -3 }, { -2022, 10, -4 }, { 2721, 10, -4 }, { -9007, 10, -4 }, { 11181, 10, -4 }, { -2028, 10, -4 }, { -57, 10, -2 }, { 1583, 10, -4 }, { 5756, 10, -4 }, { -2705, 10, -4 }, { -11909, 10, -4 }, { 1854, 10, -4 }, { -10447, 10, -4 }, { 7231, 10, -4 }, { -1038, 10, -4 }, { 8539, 10, -4 }, { -6773, 10, -4 }, { 3858, 10, -4 }, { -19523, 10, -4 }, { -4441, 10, -4 }, { -8479, 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 "01C4DC4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 36467, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "10688039 33 18114750308795183581", "108634 29 17691682290554258044", "10967382 1 18410855490493600234", "116883 192 18195532480734305094", "12293681 4 18113908147402007144", "12403259 226 18339920415949011379", "12788726 201 17901673661605567394", "13052359 8 17471287354036162108", "13140716 1 18267010829965923050", "13402501 40 18119806903137869933", "138480 1 18409731797989652853", "14178342 30 17981307191305998282", "14341114 176 18341339911694783611", "14790565 3 18048602813633505844", "14866123 147 17618787951045764787", "15042514 8 17545598955781092554", "15196674 1 18412263900243264963", "15420108 30 17985525983504959674", "15442244 35 18341051835026089915", "15536298 74 18342457079669076929", "1601671 61 18412546513950259294", "17357779 13 18263630775923361421", "17492 89 18339923822375912247", "19591789 44 18122626046465901242", "19930381 70 18049440637240244153", "20671657 1 18265902538882077701", "21065198 57 18411983555285947955", "21267235 1 18340777008585270619", "21421861 104 17970622987995788786", "21478907 32 18049724010276131498", "21641784 216 17970088664099524996", "221490 88 18337398230970428451", "23402539 116 18341887468121399679", "23559900 14 18411411852289183427", "3014063 31 18265612070185930805", "335352 9 18267868276894310447", "34934 24 18412259541426400978", "4214541 1 18412826863535125939", "4409770 3 17758391872814096548", "474 4 18192708075622182705", "5104073 3 18412545396953347331", "5312544 6 17761209212926595503", "7164475 11 18119253866179373158", "7364860 26 18341332296427350986", "7832392 63 18339921622961461126", "9709674 26 18337394949852972995", "9981440 41 17545034265796178769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40756, 10, -2 }, { 934, 10, -2 }, { 425, 10, -2 }, { 69, 10, -2 }, { 541, 10, -2 }, { 346, 10, -2 }, { 2, 10, -2 }, { -452, 10, -2 }, { -65, 10, -2 }, { -165, 10, -2 }, { 85, 10, -2 }, { -8, 10, -2 }, { 21, 10, -2 }, { 39, 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 { 849429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2347, 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, 25, 19, 52, 32, 27, 15, 36, 34, 31, 56, 43, 12, 48, 14, 20, 16, 44, 4, 11, 23, 50, 51, 49, 39, 28, 40, 42, 3, 2, 21, 41, 37, 54, 5, 47, 45, 35, 24, 18, 6, 46, 17, 53, 55, 29, 38, 10, 8, 33, 13, 7, 30, 9, 26, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.14", "11 0.18", "12 0.18", "13 0.81", "14 0.71", "15 0.05", "16 -0.18", "17 -0.15", "18 0.18", "19 0.28", "2 -0.43", "20 -0.01", "25 0.37", "29 0.15", "3 -0.28", "35 0.15", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.09", "9 0.1" } }, { 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 { 6, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 8 9 10 rings", "5 3 15 16 17 20 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 } } }