PC-Compounds ::= { { id { id cid 70679352 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 11, 6, 9, 11, 7, 8, 23, 11, 12, 12, 7, 19, 20, 21, 22, 10, 24, 25, 10, 26, 27, 13, 14, 15, 16, 28, 17, 29, 18, 30, 18, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 3808, 10, -4 }, { 21266, 10, -4 }, { 47367, 10, -4 }, { -2987, 10, -4 }, { -1268, 10, -3 }, { 23282, 10, -4 }, { 36741, 10, -4 }, { 53394, 10, -4 }, { 31179, 10, -4 }, { 4447, 10, -3 }, { 7677, 10, -4 }, { -14075, 10, -4 }, { -27195, 10, -4 }, { -38266, 10, -4 }, { -28835, 10, -4 }, { -5098, 10, -3 }, { -41547, 10, -4 }, { -52621, 10, -4 }, { 21815, 10, -4 }, { 15592, 10, -4 }, { 38899, 10, -4 }, { 36234, 10, -4 }, { 44016, 10, -4 }, { 60963, 10, -4 }, { 58932, 10, -4 }, { 27274, 10, -4 }, { 49774, 10, -4 }, { -37354, 10, -4 }, { -20409, 10, -4 }, { -59602, 10, -4 }, { -42831, 10, -4 }, { -62519, 10, -4 } }, y { { -22312, 10, -4 }, { -1826, 10, -4 }, { 15402, 10, -4 }, { 1394, 10, -4 }, { -19492, 10, -4 }, { 12641, 10, -4 }, { 16331, 10, -4 }, { 2153, 10, -4 }, { -1065, 10, -3 }, { -9543, 10, -4 }, { -6098, 10, -4 }, { -6624, 10, -4 }, { -831, 10, -4 }, { -9055, 10, -4 }, { 12994, 10, -4 }, { -3454, 10, -4 }, { 18597, 10, -4 }, { 10373, 10, -4 }, { 17759, 10, -4 }, { 16605, 10, -4 }, { 10488, 10, -4 }, { 26819, 10, -4 }, { 18215, 10, -4 }, { 2478, 10, -4 }, { 214, 10, -4 }, { -20385, 10, -4 }, { -18464, 10, -4 }, { -19861, 10, -4 }, { 19657, 10, -4 }, { -9852, 10, -4 }, { 29361, 10, -4 }, { 14736, 10, -4 } }, z { { -5134, 10, -4 }, { 158, 10, -4 }, { 2061, 10, -4 }, { 687, 10, -4 }, { -4625, 10, -4 }, { -1693, 10, -4 }, { -7876, 10, -4 }, { 2678, 10, -4 }, { 421, 10, -3 }, { 5445, 10, -4 }, { -1056, 10, -4 }, { -1438, 10, -4 }, { -149, 10, -4 }, { 1934, 10, -4 }, { -986, 10, -4 }, { 318, 10, -3 }, { 26, 10, -3 }, { 2343, 10, -4 }, { 7912, 10, -4 }, { -8467, 10, -4 }, { -16903, 10, -4 }, { -1103, 10, -3 }, { 11263, 10, -4 }, { 10611, 10, -4 }, { -659, 10, -3 }, { 7041, 10, -4 }, { 8777, 10, -4 }, { 2718, 10, -4 }, { -2666, 10, -4 }, { 482, 10, -3 }, { -404, 10, -4 }, { 3315, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367B3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 480104, 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 { 35739, 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 { "10354089 29 18259424122224468440", "12107183 9 17685768021787561601", "12236239 1 18408602569899218186", "12403259 118 18335411357618875705", "12507557 5 18260547818734272205", "12592029 89 18409732824592266986", "12596602 18 17313104176454696649", "12670546 56 17821721715549766875", "12916748 109 18343027683085440593", "13167823 11 18334855026030832963", "13533116 47 17095796612684198107", "13740256 8 8646478627095185069", "13785724 45 17762053238478380442", "14123255 352 18410289186228951085", "14251764 18 18260261971934249152", "14252887 29 13479132359227279818", "14341114 176 18260272931931120371", "15188451 53 15792305911706404313", "15196674 1 18410012130552106701", "1813 80 16298386851258408094", "18222031 100 13190343486729140307", "19784866 9 18411698747039894114", "204376 136 18343303660794494031", "20645477 56 18343302599620619092", "21267235 1 18408892823857828922", "212847 35 18343018891646218488", "21524375 3 18413107260147958703", "21652331 79 18407477769135140925", "23402539 116 18202557389114631149", "23559900 14 18126568912085194663", "245318 6 17099482398904597988", "2916195 48 17988915717233409656", "335352 9 18411699868807125686", "351380 180 18333450936986918273", "3545911 37 18412266146874605456", "38570 142 17315663896060374084", "4214541 1 18408322189801642233", "474 4 17749392632598049916", "474229 33 18412545440198301623", "5104073 3 18407759239710987289", "542803 24 17704073992641561785", "54446538 1 18407758140204912712", "59755656 215 18272378521173685190", "633830 44 18411979135316311806", "6430166 295 18412261735726927676", "77779 3 18335421274476608163", "8272917 22 18410013191820810250", "90127 26 18335713727632470114" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35436, 10, -2 }, { 1237, 10, -2 }, { 205, 10, -2 }, { 72, 10, -2 }, { 28, 10, -2 }, { 13, 10, -2 }, { 3, 10, -2 }, { -458, 10, -2 }, { -184, 10, -2 }, { 18, 10, -2 }, { 31, 10, -2 }, { 2, 10, -1 }, { 3, 10, -2 }, { -42, 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 { 745235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1992, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 5, 9, 8, 4, 7, 10, 2, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 0.18", "10 -0.29", "11 0.46", "12 0.46", "13 0.05", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.55", "23 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.27", "8 0.41", "9 -0.05" } }, { 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 { 3, 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 3 cation", "1 3 donor", "3 2 4 11 cation", "3 4 5 12 cation", "5 1 4 5 11 12 rings", "6 13 14 15 16 17 18 rings", "7 2 3 6 7 8 9 10 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 } } }