PC-Compounds ::= { { id { id cid 10660994 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 6, 7, 10, 9, 17, 13, 17, 13, 30, 31, 8, 11, 9, 12, 9, 13, 14, 23, 15, 24, 16, 15, 25, 26, 18, 19, 27, 20, 28, 21, 29, 22, 32, 22, 33, 34 }, order { double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -16688, 10, -4 }, { 6741, 10, -4 }, { 5702, 10, -4 }, { 29101, 10, -4 }, { 43642, 10, -4 }, { 19579, 10, -4 }, { -189, 10, -4 }, { 20499, 10, -4 }, { 8162, 10, -4 }, { 2271, 10, -4 }, { 28188, 10, -4 }, { -13607, 10, -4 }, { 31337, 10, -4 }, { 10471, 10, -4 }, { 23824, 10, -4 }, { -25336, 10, -4 }, { 1681, 10, -3 }, { -2297, 10, -3 }, { -37939, 10, -4 }, { -33894, 10, -4 }, { -48863, 10, -4 }, { -46841, 10, -4 }, { -7773, 10, -4 }, { 38225, 10, -4 }, { 7412, 10, -4 }, { 30225, 10, -4 }, { 1577, 10, -3 }, { -13073, 10, -4 }, { -39824, 10, -4 }, { 45827, 10, -4 }, { 50716, 10, -4 }, { -32326, 10, -4 }, { -58945, 10, -4 }, { -55346, 10, -4 } }, y { { 132, 10, -4 }, { -11713, 10, -4 }, { 23622, 10, -4 }, { 26677, 10, -4 }, { 8608, 10, -4 }, { -8342, 10, -4 }, { -146, 10, -4 }, { 5355, 10, -4 }, { 10417, 10, -4 }, { -24904, 10, -4 }, { -19066, 10, -4 }, { 281, 10, -4 }, { 13285, 10, -4 }, { -34911, 10, -4 }, { -31772, 10, -4 }, { 1156, 10, -4 }, { 308, 10, -2 }, { 1379, 10, -4 }, { 1696, 10, -4 }, { 219, 10, -3 }, { 2505, 10, -4 }, { 2751, 10, -4 }, { -26703, 10, -4 }, { -17523, 10, -4 }, { -45285, 10, -4 }, { -40061, 10, -4 }, { 41573, 10, -4 }, { 947, 10, -4 }, { 152, 10, -3 }, { -1081, 10, -4 }, { 15488, 10, -4 }, { 238, 10, -3 }, { 2943, 10, -4 }, { 3381, 10, -4 } }, z { { 23767, 10, -4 }, { 3477, 10, -4 }, { 579, 10, -3 }, { -2724, 10, -4 }, { -9116, 10, -4 }, { -1105, 10, -4 }, { 6678, 10, -4 }, { -699, 10, -4 }, { 4152, 10, -4 }, { 4422, 10, -4 }, { -488, 10, -3 }, { 11669, 10, -4 }, { -4286, 10, -4 }, { 837, 10, -4 }, { -3949, 10, -4 }, { 2394, 10, -4 }, { 2063, 10, -4 }, { -11134, 10, -4 }, { 7828, 10, -4 }, { -19769, 10, -4 }, { -808, 10, -4 }, { -14607, 10, -4 }, { 8061, 10, -4 }, { -8517, 10, -4 }, { 1413, 10, -4 }, { -6772, 10, -4 }, { 3038, 10, -4 }, { -15539, 10, -4 }, { 18514, 10, -4 }, { -10482, 10, -4 }, { -11367, 10, -4 }, { -30516, 10, -4 }, { 3208, 10, -4 }, { -21332, 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 "00A2AC8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803362, 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 { 45995, 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 { "10498660 4 16371558186520152397", "105312 117 18045508766395312500", "10693767 8 18131073684560384606", "10967382 1 18339094717661949994", "11582403 64 17680960171003882921", "11725454 13 17677320727370122897", "12236239 1 17632582643182164465", "12553582 1 18051143492366842514", "12730499 353 18335423508503141371", "13009979 54 17488468464244639011", "13083527 12 18122889959553869738", "13140716 1 18196098965720176376", "13583140 156 17458909382933111936", "13911987 19 18263943175102414148", "15131766 46 14937539868141204622", "15502722 9 18410288108176302991", "16752209 62 16343422805041472937", "16945 1 18339658810055592592", "17818456 19 17199958743778588193", "1813 80 17843125792275371303", "18186145 218 18340484585747342061", "18219364 16 18191885602116978544", "19862831 5 17775288304527429333", "19930381 70 18337107964548817765", "20645477 70 18335422339918875395", "21452121 199 18048018684884338730", "21639500 275 18410573998115526379", "22112679 90 17417257507049788331", "2255824 54 18342172250201861719", "22907989 373 17255969394725942852", "23114952 82 18187642449364362381", "2334 1 17764605600271296168", "23557571 272 17313396664249390595", "23598291 2 17916034460131775761", "238 59 18336532902439312959", "25 1 18408886269194331788", "266924 87 18337113341769102076", "2748010 2 17907877432795350448", "3060560 45 18410569626065802548", "350125 39 17905341967207487322", "4409770 3 16685663729989521976", "474 4 18412543249147457905", "5281201 14 18262794065323841333", "633830 44 18129961072907607021", "7471813 234 18197208144839397806", "77492 1 17704077261533647819", "81228 2 17256514224154118402", "8272917 22 18340774758406951309", "84936 182 18130505322541910201", "9981440 41 16121593322838635784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42696, 10, -2 }, { 758, 10, -2 }, { 333, 10, -2 }, { 136, 10, -2 }, { 727, 10, -2 }, { 11, 10, -1 }, { 7, 10, -2 }, { -134, 10, -2 }, { -299, 10, -2 }, { -481, 10, -2 }, { 2, 10, -2 }, { 142, 10, -2 }, { -7, 10, -2 }, { 5, 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 { 968954, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2208, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 -0.18", "11 -0.11", "12 0.57", "13 0.41", "14 -0.15", "15 -0.15", "16 0.09", "17 0.47", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 -0.62", "5 -0.9", "6 -0.2", "7 -0.24", "9 0.26" } }, { 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 { 2, 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 { "9", "1 1 acceptor", "1 2 cation", "1 5 donor", "3 3 4 17 cation", "3 4 5 13 cation", "5 2 6 7 8 9 rings", "6 16 18 19 20 21 22 rings", "6 2 6 10 11 14 15 rings", "6 3 4 8 9 13 17 rings" } } }, count { heavy-atom 22, 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 5 } } }