PC-Compounds ::= { { id { id cid 70432353 }, 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 }, element { 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, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14 }, aid2 { 5, 11, 8, 13, 26, 5, 6, 8, 7, 9, 15, 10, 16, 12, 10, 17, 18, 13, 19, 20, 21, 22, 23, 14, 24, 25 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8291, 10, -4 }, { -2465, 10, -4 }, { -29219, 10, -4 }, { 12736, 10, -4 }, { 4918, 10, -4 }, { 26231, 10, -4 }, { 10595, 10, -4 }, { 7006, 10, -4 }, { 31908, 10, -4 }, { 2409, 10, -3 }, { -17621, 10, -4 }, { 12558, 10, -4 }, { -3027, 10, -3 }, { -42174, 10, -4 }, { 32609, 10, -4 }, { 4656, 10, -4 }, { 42424, 10, -4 }, { 28517, 10, -4 }, { -19425, 10, -4 }, { -13649, 10, -4 }, { 20689, 10, -4 }, { 16063, 10, -4 }, { 4561, 10, -4 }, { -5116, 10, -3 }, { -4322, 10, -3 }, { -38041, 10, -4 } }, y { { -5617, 10, -4 }, { 20324, 10, -4 }, { 9602, 10, -4 }, { 467, 10, -3 }, { -6696, 10, -4 }, { 3352, 10, -4 }, { -19379, 10, -4 }, { 18003, 10, -4 }, { -9332, 10, -4 }, { -20698, 10, -4 }, { -11573, 10, -4 }, { 29512, 10, -4 }, { -3578, 10, -4 }, { -8591, 10, -4 }, { 12014, 10, -4 }, { -28326, 10, -4 }, { -10361, 10, -4 }, { -30573, 10, -4 }, { -21905, 10, -4 }, { -11792, 10, -4 }, { 34374, 10, -4 }, { 25954, 10, -4 }, { 3675, 10, -3 }, { -2515, 10, -4 }, { -1893, 10, -3 }, { 1368, 10, -3 } }, z { { -6272, 10, -4 }, { -9992, 10, -4 }, { 671, 10, -3 }, { -103, 10, -3 }, { -309, 10, -3 }, { 2243, 10, -4 }, { -1878, 10, -4 }, { -2232, 10, -4 }, { 3457, 10, -4 }, { 1396, 10, -4 }, { 272, 10, -3 }, { 6073, 10, -4 }, { 269, 10, -3 }, { -796, 10, -4 }, { 377, 10, -3 }, { -3534, 10, -4 }, { 597, 10, -3 }, { 2315, 10, -4 }, { -469, 10, -4 }, { 12955, 10, -4 }, { 63, 10, -3 }, { 15799, 10, -4 }, { 7921, 10, -4 }, { -633, 10, -4 }, { -3912, 10, -4 }, { 6311, 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 "0432B66100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 412023, 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 { 20305, 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 { "10130415 120 18260547801248350634", "10219947 1 18411138039006789830", "10980938 120 18410857685074331862", "11086676 242 18192448393088142065", "11680611 10 17464247237023823074", "12251169 10 18412824720050987611", "12382932 28 18267866090360090355", "12696612 119 18411426128359457647", "13132413 78 18343586226529380584", "14144814 61 18411703175341190571", "14251717 144 18410289241958251687", "15375462 478 18131349704933273047", "15442244 35 18340491062726465843", "15501101 241 18333450958261184413", "15775835 57 17843129366051709729", "161256 15 18339924810180726654", "16945 1 18341045310928530246", "193761 8 17762055845406730654", "20388701 513 18193832648516019138", "20559304 39 18340212976431446353", "20606313 2 18409165523810334315", "20671657 1 18268154334252777701", "20871998 22 18268996388604036166", "21130352 189 18334573542685343927", "21524375 3 17624983020315931837", "21639500 275 18267569381524764631", "2748010 2 18195790891831419412", "305870 269 17978789335147566448", "54173680 148 17617656558129282658", "63268167 104 18410015450588018553", "7364860 26 18269558393384668129", "81228 2 17831034432939660706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27051, 10, -2 }, { 551, 10, -2 }, { 27, 10, -1 }, { 76, 10, -2 }, { 561, 10, -2 }, { 159, 10, -2 }, { 3, 10, -2 }, { -197, 10, -2 }, { -86, 10, -2 }, { -169, 10, -2 }, { -12, 10, -2 }, { 3, 10, -2 }, { 17, 10, -2 }, { -1, 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 { 557626, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1556, 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, 120, 113, 99, 78, 29, 103, 13, 126, 37, 97, 73, 54, 136, 40, 91, 21, 112, 72, 98, 122, 96, 117, 33, 109, 42, 144, 94, 79, 41, 127, 114, 137, 134, 76, 74, 116, 128, 46, 118, 129, 63, 80, 145, 70, 132, 83, 140, 133, 52, 62, 71, 56, 44, 45, 121, 102, 124, 43, 5, 57, 66, 95, 82, 142, 104, 64, 130, 77, 89, 48, 141, 138, 81, 139, 75, 23, 68, 47, 86, 100, 107, 87, 115, 60, 119, 55, 4, 88, 34, 135, 20, 9, 49, 106, 15, 67, 22, 92, 84, 50, 6, 28, 12, 39, 123, 69, 10, 143, 65, 59, 26, 131, 93, 19, 51, 36, 24, 125, 38, 111, 110, 58, 18, 8, 61, 108, 32, 101, 14, 105, 25, 35, 90, 85, 27, 7, 31, 2, 11, 53, 3, 17, 16, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.15", "11 0.42", "12 0.06", "13 -0.06", "14 -0.3", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.57", "24 0.15", "25 0.15", "26 0.45", "3 -0.53", "4 0.09", "5 0.08", "6 -0.15", "7 -0.15", "8 0.42", "9 -0.15" } }, { 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 { 4, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 14, 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 6 } } }