PC-Compounds ::= { { id { id cid 70515385 }, 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, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 6, 7, 12, 16, 13, 34, 12, 15, 10, 12, 19, 9, 11, 9, 13, 15, 20, 21, 22, 23, 14, 24, 14, 25, 17, 18, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 12, below 19, parity any, type tetrahedral } }, 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 { { -7418, 10, -4 }, { -36142, 10, -4 }, { 45186, 10, -4 }, { -26083, 10, -4 }, { 38045, 10, -4 }, { -17229, 10, -4 }, { 5628, 10, -4 }, { 22752, 10, -4 }, { 9481, 10, -4 }, { -24498, 10, -4 }, { 15048, 10, -4 }, { -26728, 10, -4 }, { 32171, 10, -4 }, { 28318, 10, -4 }, { 26571, 10, -4 }, { -45978, 10, -4 }, { 16479, 10, -4 }, { -55602, 10, -4 }, { -12725, 10, -4 }, { 2081, 10, -4 }, { -29532, 10, -4 }, { -17424, 10, -4 }, { -32035, 10, -4 }, { 121, 10, -2 }, { 35605, 10, -4 }, { -51431, 10, -4 }, { -41033, 10, -4 }, { 10923, 10, -4 }, { 9628, 10, -4 }, { 21832, 10, -4 }, { -63277, 10, -4 }, { -60488, 10, -4 }, { -50266, 10, -4 }, { 46341, 10, -4 } }, y { { 15442, 10, -4 }, { -3648, 10, -4 }, { 2142, 10, -4 }, { -481, 10, -4 }, { -2242, 10, -3 }, { 10395, 10, -4 }, { 12083, 10, -4 }, { -473, 10, -3 }, { -1322, 10, -4 }, { 22204, 10, -4 }, { 22081, 10, -4 }, { 15, 10, -2 }, { 5269, 10, -4 }, { 18674, 10, -4 }, { -18782, 10, -4 }, { -1206, 10, -3 }, { -29432, 10, -4 }, { -16917, 10, -4 }, { 4346, 10, -4 }, { -8984, 10, -4 }, { 28165, 10, -4 }, { 28861, 10, -4 }, { 1899, 10, -3 }, { 32538, 10, -4 }, { 26512, 10, -4 }, { -6366, 10, -4 }, { -20627, 10, -4 }, { -32811, 10, -4 }, { -25572, 10, -4 }, { -37894, 10, -4 }, { -23389, 10, -4 }, { -8449, 10, -4 }, { -22478, 10, -4 }, { -7467, 10, -4 } }, z { { -5582, 10, -4 }, { 4029, 10, -4 }, { 4781, 10, -4 }, { -16479, 10, -4 }, { -3304, 10, -4 }, { 3344, 10, -4 }, { -3, 10, -1 }, { -207, 10, -4 }, { -2816, 10, -4 }, { 9537, 10, -4 }, { -571, 10, -4 }, { -4416, 10, -4 }, { 222, 10, -3 }, { 2039, 10, -4 }, { -8, 10, -3 }, { -2082, 10, -4 }, { 404, 10, -3 }, { 8546, 10, -4 }, { 11326, 10, -4 }, { -4973, 10, -4 }, { 1839, 10, -4 }, { 14598, 10, -4 }, { 16793, 10, -4 }, { -699, 10, -4 }, { 3921, 10, -4 }, { -9691, 10, -4 }, { -6795, 10, -4 }, { -4741, 10, -4 }, { 11638, 10, -4 }, { 8452, 10, -4 }, { 4211, 10, -4 }, { 13478, 10, -4 }, { 16325, 10, -4 }, { 5451, 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 "0433FAB900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 473144, 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 { 2538, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "108634 29 17605565555012888003", "11806522 49 18408886239314131564", "12596599 1 17843134601448155530", "12596602 18 17202212996182201019", "13140716 1 17980753054561963376", "13533116 47 18342180011983030891", "14178342 30 18268421352654738272", "14251705 54 18409729521756933375", "14251717 144 18409445895127863626", "14252887 29 18334297612611782233", "14787075 74 17630593738470064408", "14863182 85 18410301336860373254", "15196674 1 18410575046013829907", "15375462 189 17988640847953251625", "15635459 17 18259987089004688619", "17492 89 18341333297281903083", "200 152 18411978100682568297", "20028762 73 18200307857081511094", "20281475 54 18335708187045705788", "20291156 8 18341329998625193815", "20645477 70 18187924027678698601", "21197605 99 17977392964382442515", "21267235 1 18413396436359460950", "212847 35 11455903463472344736", "21673915 165 18412263956056572083", "221490 88 18337671915018551030", "22445834 79 18343299240924915396", "23557571 272 17458333157293788005", "23559900 14 18337944606629106633", "23598288 3 17845932931987871061", "26918003 58 18408880772216493633", "2871803 45 18333726905794573263", "312423 11 18270695194045206005", "33824 294 18336263543496778882", "5104073 3 18271240513352874952", "5486654 36 18266751172959079843", "7097593 13 18198070179014273649", "9709674 26 18334298686348428955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 931, 10, -2 }, { 29, 10, -1 }, { 89, 10, -2 }, { 903, 10, -2 }, { 95, 10, -2 }, { -12, 10, -2 }, { 481, 10, -2 }, { 146, 10, -2 }, { -134, 10, -2 }, { 47, 10, -2 }, { 64, 10, -2 }, { -6, 10, -2 }, { 15, 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 { 700045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1977, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 91, 191, 105, 81, 93, 87, 4, 188, 140, 148, 176, 126, 107, 19, 175, 189, 143, 169, 150, 49, 98, 61, 146, 115, 86, 44, 160, 128, 110, 94, 83, 177, 190, 153, 117, 104, 108, 45, 152, 73, 89, 57, 124, 78, 53, 112, 165, 162, 182, 121, 96, 20, 178, 76, 180, 141, 79, 116, 103, 151, 171, 39, 10, 58, 41, 64, 131, 92, 66, 192, 134, 173, 183, 56, 114, 166, 59, 149, 2, 127, 172, 129, 50, 48, 156, 60, 100, 179, 42, 5, 43, 157, 63, 71, 24, 8, 36, 135, 174, 46, 35, 130, 139, 133, 55, 120, 122, 168, 101, 142, 75, 12, 99, 158, 16, 37, 109, 155, 167, 85, 17, 90, 65, 32, 23, 137, 113, 69, 132, 161, 31, 9, 13, 138, 159, 111, 123, 185, 164, 154, 136, 147, 21, 27, 47, 30, 3, 11, 88, 34, 14, 163, 52, 28, 54, 18, 102, 106, 38, 187, 184, 97, 186, 84, 33, 70, 170, 15, 72, 7, 74, 181, 144, 25, 95, 82, 119, 22, 125, 68, 26, 118, 51, 80, 77, 40, 67, 145, 29, 6, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "11 -0.15", "12 0.66", "13 0.08", "14 -0.15", "15 0.42", "16 0.28", "17 0.06", "2 -0.43", "20 0.15", "24 0.15", "25 0.15", "3 -0.53", "34 0.45", "4 -0.57", "5 -0.57", "6 0.34", "7 0.08", "8 0.09", "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 { 6, 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 { "5", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 7 8 9 11 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }