PC-Compounds ::= { { id { id cid 182230 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 13, 13, 13 }, aid2 { 10, 25, 10, 11, 12, 7, 12, 19, 11, 23, 24, 8, 10, 14, 9, 15, 16, 11, 17, 18, 13, 20, 21, 22 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 14, parity clockwise, 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 }, conformers { { x { { -11097, 10, -4 }, { 613, 10, -4 }, { 31351, 10, -4 }, { -25792, 10, -4 }, { -15391, 10, -4 }, { 37659, 10, -4 }, { -7207, 10, -4 }, { 6314, 10, -4 }, { 15555, 10, -4 }, { -5311, 10, -4 }, { 28867, 10, -4 }, { -2402, 10, -3 }, { -31542, 10, -4 }, { -12637, 10, -4 }, { 4675, 10, -4 }, { 11381, 10, -4 }, { 11036, 10, -4 }, { 17494, 10, -4 }, { -14685, 10, -4 }, { -36689, 10, -4 }, { -3891, 10, -3 }, { -24629, 10, -4 }, { 46908, 10, -4 }, { 35289, 10, -4 }, { -9802, 10, -4 } }, y { { 23097, 10, -4 }, { 28417, 10, -4 }, { -12013, 10, -4 }, { -15634, 10, -4 }, { -1958, 10, -4 }, { -7739, 10, -4 }, { 5662, 10, -4 }, { -1157, 10, -4 }, { -1114, 10, -4 }, { 20061, 10, -4 }, { -7463, 10, -4 }, { -11999, 10, -4 }, { -18159, 10, -4 }, { 6158, 10, -4 }, { -11492, 10, -4 }, { 3978, 10, -4 }, { -6719, 10, -4 }, { 9103, 10, -4 }, { 139, 10, -4 }, { -27193, 10, -4 }, { -11019, 10, -4 }, { -20868, 10, -4 }, { -11789, 10, -4 }, { -3935, 10, -4 }, { 32517, 10, -4 } }, z { { -11081, 10, -4 }, { 7528, 10, -4 }, { 9993, 10, -4 }, { 11897, 10, -4 }, { -3816, 10, -4 }, { -11728, 10, -4 }, { 5276, 10, -4 }, { 7696, 10, -4 }, { -4515, 10, -4 }, { 783, 10, -4 }, { -1144, 10, -4 }, { 301, 10, -4 }, { -1119, 10, -3 }, { 148, 10, -2 }, { 11019, 10, -4 }, { 15979, 10, -4 }, { -12775, 10, -4 }, { -7958, 10, -4 }, { -13735, 10, -4 }, { -7806, 10, -4 }, { -14973, 10, -4 }, { -19222, 10, -4 }, { -10734, 10, -4 }, { -20834, 10, -4 }, { -13489, 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 "0002C7D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 188062, 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 { 35583, 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 { "1 1 17474949204297884225", "12138202 97 18122060892883099100", "12716758 59 17910389485883097146", "12932764 1 18263935336923722474", "18534176 82 18127408951985079500", "20281407 28 18131351903619269182", "20361792 2 18341331196931839863", "20645477 70 17908407406101305807", "20653085 51 14273454760341969015", "20671657 53 18266445676399308175", "20711985 327 18058739120596634359", "20711985 344 18336535019937278585", "20871998 184 18199197199875490111", "20871998 22 18270111439196155035", "21061003 4 17203608164446568650", "21524375 3 17467912965414218256", "228727 97 18040443174285856330", "23557571 272 18342731889283994184", "23598294 1 18338241448961593706", "2748010 2 18341315773514414776", "449060 23 18131077047129223966", "7364860 26 17839459234739736361", "81228 2 18338519621061052289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23409, 10, -2 }, { 522, 10, -2 }, { 255, 10, -2 }, { 114, 10, -2 }, { 238, 10, -2 }, { 219, 10, -2 }, { -4, 10, -2 }, { -476, 10, -2 }, { -99, 10, -2 }, { -106, 10, -2 }, { -12, 10, -2 }, { -6, 10, -2 }, { -18, 10, -2 }, { 7, 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 { 451368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1412, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 88, 59, 81, 11, 16, 54, 27, 22, 79, 87, 41, 74, 94, 29, 92, 56, 55, 12, 77, 52, 93, 28, 91, 19, 95, 37, 75, 9, 90, 50, 53, 15, 85, 66, 47, 7, 51, 70, 63, 40, 89, 82, 60, 36, 5, 33, 80, 76, 69, 86, 45, 61, 8, 49, 14, 58, 84, 31, 57, 3, 26, 38, 18, 35, 65, 71, 46, 17, 34, 4, 64, 48, 68, 23, 44, 13, 39, 62, 6, 43, 30, 78, 42, 25, 2, 32, 67, 21, 24, 20, 73, 10, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 0.66", "11 0.57", "12 0.57", "13 0.06", "19 0.37", "2 -0.57", "23 0.37", "24 0.37", "25 0.5", "3 -0.57", "4 -0.57", "5 -0.73", "6 -0.8", "7 0.36", "9 0.06" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 1 2 10 anion" } } }, count { heavy-atom 13, 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 4 } } }