PC-Compounds ::= { { id { id cid 8793 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 3, 5, 27, 4, 6, 28, 4, 19, 20, 21, 22, 7, 23, 24, 8, 25, 26, 9, 11, 10, 12, 13, 29, 14, 30, 15, 31, 16, 32, 17, 33, 18, 34, 17, 35, 18, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 18673, 10, -4 }, { -18577, 10, -4 }, { 5258, 10, -4 }, { -5206, 10, -4 }, { 28784, 10, -4 }, { -28712, 10, -4 }, { 4273, 10, -3 }, { -42595, 10, -4 }, { 48892, 10, -4 }, { -48991, 10, -4 }, { 49228, 10, -4 }, { -49183, 10, -4 }, { 61811, 10, -4 }, { -61973, 10, -4 }, { 62148, 10, -4 }, { -62166, 10, -4 }, { 68438, 10, -4 }, { -6856, 10, -3 }, { 3887, 10, -4 }, { 3884, 10, -4 }, { -374, 10, -3 }, { -3885, 10, -4 }, { 27473, 10, -4 }, { 27695, 10, -4 }, { -27343, 10, -4 }, { -2747, 10, -3 }, { 199, 10, -2 }, { -19786, 10, -4 }, { 43815, 10, -4 }, { -43965, 10, -4 }, { 44413, 10, -4 }, { -44308, 10, -4 }, { 66709, 10, -4 }, { -66951, 10, -4 }, { 67308, 10, -4 }, { -67295, 10, -4 }, { 78496, 10, -4 }, { -78668, 10, -4 } }, y { { 359, 10, -4 }, { 17, 10, -3 }, { 54, 10, -3 }, { 168, 10, -4 }, { 343, 10, -4 }, { 82, 10, -4 }, { 85, 10, -4 }, { -22, 10, -4 }, { -12112, 10, -4 }, { -12152, 10, -4 }, { 12045, 10, -4 }, { 12008, 10, -4 }, { -12353, 10, -4 }, { -12251, 10, -4 }, { 11802, 10, -4 }, { 11907, 10, -4 }, { -397, 10, -4 }, { -222, 10, -4 }, { 9572, 10, -4 }, { -8158, 10, -4 }, { -8859, 10, -4 }, { 8865, 10, -4 }, { -8365, 10, -4 }, { 918, 10, -3 }, { -8709, 10, -4 }, { 8824, 10, -4 }, { 854, 10, -3 }, { 8475, 10, -4 }, { -21483, 10, -4 }, { -21596, 10, -4 }, { 216, 10, -2 }, { 21527, 10, -4 }, { -2185, 10, -3 }, { -21694, 10, -4 }, { 21111, 10, -4 }, { 21273, 10, -4 }, { -586, 10, -4 }, { -299, 10, -4 } }, z { { -3, 10, -3 }, { 315, 10, -4 }, { 5699, 10, -4 }, { -5399, 10, -4 }, { 10444, 10, -4 }, { -10247, 10, -4 }, { 4777, 10, -4 }, { -4797, 10, -4 }, { 2343, 10, -4 }, { -2235, 10, -4 }, { 2061, 10, -4 }, { -2259, 10, -4 }, { -291, 10, -3 }, { 2865, 10, -4 }, { -3194, 10, -4 }, { 2842, 10, -4 }, { -5678, 10, -4 }, { 5403, 10, -4 }, { 11782, 10, -4 }, { 12247, 10, -4 }, { -11464, 10, -4 }, { -11962, 10, -4 }, { 17001, 10, -4 }, { 16872, 10, -4 }, { -16683, 10, -4 }, { -16778, 10, -4 }, { -5997, 10, -4 }, { 6113, 10, -4 }, { 4445, 10, -4 }, { -4151, 10, -4 }, { 3942, 10, -4 }, { -4193, 10, -4 }, { -485, 10, -3 }, { 4865, 10, -4 }, { -5355, 10, -4 }, { 4824, 10, -4 }, { -9771, 10, -4 }, { 9376, 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 "0000225900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 320144, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 { "10299344 5 18410575084668626499", "10638233 991 16950291718935479572", "10968037 39 15646772293395789851", "11089746 13 12463566288000333907", "11315181 36 18259704515449708101", "11524674 6 16630524055460227847", "11724838 91 12324248278321165522", "12091667 2 17847058887850224581", "12166972 35 18409732884632378392", "12236239 1 18410855460128363169", "12516196 113 17530964687236441157", "12730499 353 17821446838260281042", "13533116 47 17023174982377177418", "13914758 101 12319465376443359623", "14123256 10 15646772288357043374", "1420 363 16877943836705659169", "14251732 16 18260830427265474083", "14251752 14 17846498114680506809", "14251764 18 18202844366482576527", "14251764 46 18410291414958125490", "14933364 13 18410575088963587301", "15183329 4 15841554067452151073", "15716309 27 18260265248604003219", "17844677 252 18411140233645517745", "20281389 69 17704068499774256737", "21095086 128 18334012791549924011", "21150785 3 17749394775939458142", "220451 1 17967530164290972171", "22224240 67 15068622712617404752", "23035841 295 18334573538216498315", "23081809 10 18131060545859162943", "23198884 109 18260831492791910345", "23402539 116 10592043561829293675", "23536379 177 18412262826437624376", "28498 318 16128381441609044380", "29717793 49 17632300064957982540", "328311 84 18272938214866707918", "34797466 226 17240490204311761006", "4073 2 18114185293368694546", "4325135 7 15646772288388977715", "4463277 17 18410572889940364229", "542803 24 18410568491888305541", "5758199 1 17385725789934840673", "57583515 80 11743839166624204431", "59755656 215 15698007314330183492", "59755656 520 18412821404642528343" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36047, 10, -2 }, { 236, 10, -1 }, { 127, 10, -2 }, { 86, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 26, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 744585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2053, 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 "2012.02.08" }, value ivec { 1, 9, 22, 2, 25, 27, 21, 33, 10, 23, 3, 13, 8, 29, 4, 18, 12, 31, 19, 24, 30, 15, 11, 20, 28, 7, 26, 32, 6, 14, 16, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.9", "27 0.36", "28 0.36", "29 0.15", "3 0.27", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.27", "5 0.41", "6 0.41", "7 -0.14", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "6 7 9 11 13 15 17 rings", "6 8 10 12 14 16 18 rings" } } }, count { heavy-atom 18, 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 } } }