PC-Compounds ::= { { id { id cid 637026 }, 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, 39, 40 }, element { br, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 19 }, aid2 { 17, 5, 9, 22, 13, 19, 35, 5, 10, 11, 12, 6, 7, 8, 9, 14, 13, 20, 21, 15, 23, 24, 25, 26, 27, 28, 18, 29, 30, 31, 16, 32, 17, 33, 17, 34, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 39, 40 }, conformers { { x { { 58161, 10, -4 }, { 772, 10, -3 }, { -28412, 10, -4 }, { -16719, 10, -4 }, { -4223, 10, -4 }, { -1845, 10, -4 }, { 12087, 10, -4 }, { -11963, 10, -4 }, { 17854, 10, -4 }, { -22491, 10, -4 }, { -15287, 10, -4 }, { -2764, 10, -3 }, { -18264, 10, -4 }, { 20372, 10, -4 }, { 31546, 10, -4 }, { 34086, 10, -4 }, { 39566, 10, -4 }, { -4001, 10, -3 }, { -34539, 10, -4 }, { -7255, 10, -4 }, { -19873, 10, -4 }, { 9104, 10, -4 }, { -31059, 10, -4 }, { -25843, 10, -4 }, { -1485, 10, -3 }, { -8458, 10, -4 }, { -1131, 10, -3 }, { -24929, 10, -4 }, { -24587, 10, -4 }, { -10303, 10, -4 }, { -22516, 10, -4 }, { 16267, 10, -4 }, { 35683, 10, -4 }, { 40384, 10, -4 }, { -35614, 10, -4 }, { -46415, 10, -4 }, { -44033, 10, -4 }, { -27118, 10, -4 }, { -396, 10, -2 }, { -42007, 10, -4 } }, y { { -1555, 10, -4 }, { 16611, 10, -4 }, { -29171, 10, -4 }, { 1883, 10, -3 }, { 10989, 10, -4 }, { -2096, 10, -4 }, { -4535, 10, -4 }, { -1185, 10, -3 }, { 7359, 10, -4 }, { 20561, 10, -4 }, { 33655, 10, -4 }, { 12998, 10, -4 }, { -19825, 10, -4 }, { -15756, 10, -4 }, { 8599, 10, -4 }, { -14662, 10, -4 }, { -2662, 10, -4 }, { 8777, 10, -4 }, { -36265, 10, -4 }, { -18909, 10, -4 }, { -71, 10, -2 }, { 26136, 10, -4 }, { 27411, 10, -4 }, { 11228, 10, -4 }, { 24813, 10, -4 }, { 39425, 10, -4 }, { 3387, 10, -3 }, { 38887, 10, -4 }, { 12255, 10, -4 }, { -25442, 10, -4 }, { -13101, 10, -4 }, { -25192, 10, -4 }, { 18008, 10, -4 }, { -23388, 10, -4 }, { -24067, 10, -4 }, { 49, 10, -2 }, { 9001, 10, -4 }, { -42073, 10, -4 }, { -29391, 10, -4 }, { -43291, 10, -4 } }, z { { -528, 10, -3 }, { -2468, 10, -4 }, { 2456, 10, -4 }, { 877, 10, -4 }, { 1169, 10, -4 }, { 4692, 10, -4 }, { 3141, 10, -4 }, { 9272, 10, -4 }, { -1361, 10, -4 }, { 15436, 10, -4 }, { -4398, 10, -4 }, { -865, 10, -3 }, { -2289, 10, -4 }, { 5142, 10, -4 }, { -3974, 10, -4 }, { 2571, 10, -4 }, { -1918, 10, -4 }, { -5736, 10, -4 }, { -8682, 10, -4 }, { 16248, 10, -4 }, { 15075, 10, -4 }, { -5536, 10, -4 }, { 15547, 10, -4 }, { 19976, 10, -4 }, { 22062, 10, -4 }, { 1954, 10, -4 }, { -1462, 10, -3 }, { -4474, 10, -4 }, { -19094, 10, -4 }, { -7353, 10, -4 }, { -9777, 10, -4 }, { 8622, 10, -4 }, { -7465, 10, -4 }, { 415, 10, -3 }, { 756, 10, -3 }, { -1359, 10, -3 }, { 4314, 10, -4 }, { -14255, 10, -4 }, { -1554, 10, -3 }, { -4856, 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 "0009B86200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 353512, 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 { 45765, 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 { "10616163 171 18411982459832047222", "10756046 5 18189338029465012788", "11578080 2 17630597032646112177", "11680986 33 18198330939300568081", "12553582 1 18265611181154431699", "12715332 25 18411982438715413067", "13140716 1 18263659496649348320", "13583140 156 16515695403146074472", "13631057 29 18341611572729193086", "14178342 30 18336812127328011858", "14508225 48 18265328585021802316", "15309172 13 18049167674334949937", "16087824 20 18409168784766658901", "16945 1 18335987454520093504", "17539 30 18411693314064292839", "18186145 218 17981890739901510904", "200 152 18339919308085365013", "20775438 99 16616402147352279215", "20871999 31 18335697277712917807", "21160774 45 18335977589285968397", "21501502 16 18334580140071641218", "23402539 116 18341887451105171429", "23402655 69 18192143807050978972", "23419403 2 16819618219391462325", "23557571 272 18342463676675878006", "23559900 14 18341603841888527624", "2748010 2 18194395825797050913", "34934 24 18187364277639423802", "54173680 148 18410291428069958635", "58779409 54 18410568500488965143", "69090 78 18263645078201042104", "7164475 11 18337393837471754494", "7471813 234 18125155197687007095", "81228 2 18335422434286583649", "9709674 26 18270965631288392542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38699, 10, -2 }, { 842, 10, -2 }, { 359, 10, -2 }, { 97, 10, -2 }, { 998, 10, -2 }, { 17, 10, -1 }, { -14, 10, -2 }, { 189, 10, -2 }, { 206, 10, -2 }, { -546, 10, -2 }, { 48, 10, -2 }, { -5, 10, -1 }, { -11, 10, -2 }, { -71, 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 { 795401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2305, 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 "2010.05.05" }, value ivec { 1, 3, 4, 15, 16, 7, 12, 2, 10, 9, 14, 8, 11, 13, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.11", "12 -0.29", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.3", "19 0.27", "2 0.03", "22 0.27", "29 0.15", "3 -0.9", "32 0.15", "33 0.15", "34 0.15", "35 0.36", "36 0.15", "37 0.15", "4 0.32", "5 -0.33", "6 -0.18", "8 0.18", "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 { 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 { "9", "1 1 hydrophobe", "1 18 hydrophobe", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "3 4 10 11 hydrophobe", "5 2 5 6 7 9 rings", "6 7 9 14 15 16 17 rings" } } }, count { heavy-atom 19, 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 1 } } }