PC-Compounds ::= { { id { id cid 54195643 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 5, 8, 11, 27, 11, 5, 7, 17, 6, 13, 9, 14, 15, 8, 11, 16, 18, 19, 10, 20, 21, 12, 22, 23, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 6, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 8, bottom 11, below 16, 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, 26, 27 }, conformers { { x { { -608, 10, -3 }, { -3929, 10, -3 }, { -21579, 10, -4 }, { -3762, 10, -4 }, { 3914, 10, -4 }, { 17371, 10, -4 }, { -17877, 10, -4 }, { -20759, 10, -4 }, { 26035, 10, -4 }, { 39665, 10, -4 }, { -26077, 10, -4 }, { 4844, 10, -3 }, { 537, 10, -3 }, { 15998, 10, -4 }, { 22719, 10, -4 }, { -19811, 10, -4 }, { -956, 10, -4 }, { -21888, 10, -4 }, { -29722, 10, -4 }, { 21091, 10, -4 }, { 27437, 10, -4 }, { 38343, 10, -4 }, { 44775, 10, -4 }, { 50228, 10, -4 }, { 58134, 10, -4 }, { 4377, 10, -3 }, { -44854, 10, -4 } }, y { { 2399, 10, -3 }, { -7814, 10, -4 }, { -20757, 10, -4 }, { -2275, 10, -4 }, { 10076, 10, -4 }, { 9522, 10, -4 }, { 1329, 10, -4 }, { 13721, 10, -4 }, { -1898, 10, -4 }, { -2209, 10, -4 }, { -10339, 10, -4 }, { -13346, 10, -4 }, { 11637, 10, -4 }, { 8257, 10, -4 }, { 19, 10, -1 }, { 306, 10, -3 }, { -9409, 10, -4 }, { 11432, 10, -4 }, { 18979, 10, -4 }, { -1155, 10, -3 }, { -722, 10, -4 }, { -3641, 10, -4 }, { 7388, 10, -4 }, { -12015, 10, -4 }, { -13385, 10, -4 }, { -2313, 10, -3 }, { -15363, 10, -4 } }, z { { -1602, 10, -4 }, { 1547, 10, -4 }, { -4652, 10, -4 }, { 2395, 10, -4 }, { 4581, 10, -4 }, { -2512, 10, -4 }, { 4326, 10, -4 }, { -4024, 10, -4 }, { 2795, 10, -4 }, { -4113, 10, -4 }, { -115, 10, -4 }, { 1374, 10, -4 }, { 15337, 10, -4 }, { -13336, 10, -4 }, { -1062, 10, -4 }, { 14997, 10, -4 }, { 9112, 10, -4 }, { -14675, 10, -4 }, { -605, 10, -4 }, { 1201, 10, -4 }, { 13611, 10, -4 }, { -14901, 10, -4 }, { -2715, 10, -4 }, { 12091, 10, -4 }, { -3707, 10, -4 }, { -145, 10, -4 }, { -1331, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033AF5BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 75677, 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 { 35576, 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 { "11127187 94 18335134276314516389", "11769659 78 18271242836629500892", "12032990 46 18336267933011208771", "12757275 245 18410576146063488926", "14123260 362 9943518665763406274", "18186145 218 14996293513495608420", "18342897 69 18410854335205575920", "20281407 28 18341896307422343336", "20281475 54 18341054128385573657", "20671657 53 18186242840093189452", "20711985 365 18410013230106121005", "20871998 184 18272932687233138260", "20871998 22 18267019642637830305", "20871999 31 18187079533686543141", "21061003 4 17203604882959783200", "21499 59 9439134113005892017", "22485316 2 18410008806853808282", "22959321 105 18409730630407024556", "22959321 94 18410287000254205762", "23402539 116 18200585909285304077", "23403322 49 18410855421874655638", "23559900 14 18340759361387363496", "559249 180 17971466304782120866", "573450 72 18043239155567982704", "58051976 100 18188773829892132564", "7364860 26 18124878108167739696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23408, 10, -2 }, { 748, 10, -2 }, { 209, 10, -2 }, { 7, 10, -1 }, { 783, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { -45, 10, -1 }, { -28, 10, -2 }, { -129, 10, -2 }, { -24, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { -9, 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 { 441315, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1464, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 69, 12, 67, 66, 36, 48, 78, 65, 76, 2, 79, 63, 53, 74, 70, 51, 75, 77, 18, 82, 71, 27, 26, 59, 30, 29, 52, 22, 73, 43, 81, 16, 62, 56, 39, 35, 4, 61, 15, 57, 45, 42, 38, 6, 9, 23, 40, 25, 80, 46, 68, 72, 55, 31, 47, 34, 64, 41, 58, 8, 3, 50, 20, 32, 54, 10, 60, 37, 33, 7, 5, 24, 21, 49, 19, 13, 17, 44, 28, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.46", "11 0.66", "17 0.36", "2 -0.65", "27 0.5", "3 -0.57", "4 -0.9", "5 0.5", "7 0.33", "8 0.23" } }, { 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 { 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 { "7", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 11 anion", "5 1 4 5 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }