PC-Compounds ::= { { id { id cid 5510 }, 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 }, element { s, o, n, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 16, 7, 16, 6, 16, 19, 5, 8, 13, 11, 15, 9, 14, 8, 12, 23, 10, 24, 17, 22, 12, 25, 26, 20, 27, 18, 28, 21, 29, 18, 30, 31, 32, 33, 34, 21, 35, 36, 37, 38, 39 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -24763, 10, -4 }, { -7762, 10, -4 }, { -24291, 10, -4 }, { 24469, 10, -4 }, { 287, 10, -2 }, { -23539, 10, -4 }, { 4138, 10, -4 }, { 12161, 10, -4 }, { -23567, 10, -4 }, { -22839, 10, -4 }, { 20499, 10, -4 }, { 8301, 10, -4 }, { 32672, 10, -4 }, { -2283, 10, -3 }, { 41008, 10, -4 }, { -19067, 10, -4 }, { -22105, 10, -4 }, { -22099, 10, -4 }, { -30138, 10, -4 }, { 4487, 10, -3 }, { 49029, 10, -4 }, { -22848, 10, -4 }, { 8755, 10, -4 }, { -24497, 10, -4 }, { 23565, 10, -4 }, { 2312, 10, -4 }, { 29619, 10, -4 }, { -22612, 10, -4 }, { 4446, 10, -3 }, { -21502, 10, -4 }, { -21476, 10, -4 }, { -22782, 10, -4 }, { -39285, 10, -4 }, { -32702, 10, -4 }, { 51118, 10, -4 }, { 58526, 10, -4 }, { -29919, 10, -4 }, { -12838, 10, -4 }, { -25858, 10, -4 } }, y { { -34228, 10, -4 }, { -14178, 10, -4 }, { -12537, 10, -4 }, { 1672, 10, -4 }, { -6266, 10, -4 }, { 1882, 10, -4 }, { -11594, 10, -4 }, { -1125, 10, -4 }, { 8967, 10, -4 }, { 22879, 10, -4 }, { -16766, 10, -4 }, { -19401, 10, -4 }, { 12169, 10, -4 }, { 7702, 10, -4 }, { -3472, 10, -4 }, { -1978, 10, -3 }, { 29202, 10, -4 }, { 21614, 10, -4 }, { -19531, 10, -4 }, { 14804, 10, -4 }, { 6998, 10, -4 }, { 30989, 10, -4 }, { 4889, 10, -4 }, { 4245, 10, -4 }, { -23009, 10, -4 }, { -27679, 10, -4 }, { 18401, 10, -4 }, { 2158, 10, -4 }, { -9443, 10, -4 }, { 40031, 10, -4 }, { 26541, 10, -4 }, { -19835, 10, -4 }, { -14464, 10, -4 }, { -2988, 10, -3 }, { 22955, 10, -4 }, { 9055, 10, -4 }, { 26888, 10, -4 }, { 31063, 10, -4 }, { 41342, 10, -4 } }, z { { 12925, 10, -4 }, { 13389, 10, -4 }, { -424, 10, -3 }, { 5702, 10, -4 }, { -5224, 10, -4 }, { -4963, 10, -4 }, { 7311, 10, -4 }, { 11861, 10, -4 }, { 6766, 10, -4 }, { 6061, 10, -4 }, { -9669, 10, -4 }, { -3432, 10, -4 }, { 10148, 10, -4 }, { -17349, 10, -4 }, { -11383, 10, -4 }, { 6608, 10, -4 }, { -6351, 10, -4 }, { -18055, 10, -4 }, { -15751, 10, -4 }, { 3908, 10, -4 }, { -6837, 10, -4 }, { 18575, 10, -4 }, { 20272, 10, -4 }, { 16495, 10, -4 }, { -18036, 10, -4 }, { -7113, 10, -4 }, { 18528, 10, -4 }, { -2666, 10, -3 }, { -19798, 10, -4 }, { -7046, 10, -4 }, { -27715, 10, -4 }, { -23852, 10, -4 }, { -18991, 10, -4 }, { -13394, 10, -4 }, { 7443, 10, -4 }, { -1169, 10, -3 }, { 25864, 10, -4 }, { 23003, 10, -4 }, { 16651, 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 "0000158600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 995289, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20324, 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 { "10165383 225 17613191509885196439", "10498660 4 18335688442928078557", "10646746 165 18409730673435448420", "10670039 82 18118140280150075212", "11640471 11 17023729144110111515", "12156800 1 12040504162476280865", "12173636 292 18058729079279724205", "12403259 226 18198626734162077522", "12788726 201 18339066151887250707", "128993 33 17974856068585696189", "13464514 151 18197787600673780482", "13583140 156 14490480819772314364", "14123250 116 18271525273790097513", "14251764 38 18342451574107196352", "14386348 128 18046918077897431565", "14713325 29 18338813281134353146", "15664445 248 16049778549266991085", "17357779 13 18196362843656718735", "18186145 218 18343585110296429748", "18981168 100 17387420034158061343", "19930381 70 17555158517203819481", "20465049 17 17264421937736003317", "20510252 161 18261390104454244907", "20600515 1 17682426954044204363", "21524375 3 18050286960414065095", "21623110 236 17972888226229749972", "22182937 141 18339934726759222225", "22907989 373 18265061395428123308", "22956985 138 15661423629265010634", "23419403 2 17469867244775367499", "23557571 272 18262809599688196802", "23559900 14 18198627623779970390", "238 59 17559932425230190292", "23845131 108 18046924679942550897", "2637199 183 17768258911979583441", "350125 39 18044658598967356835", "4028521 119 18336818723849087157", "469060 322 17241060889263840617", "6287921 2 18341345482199093764", "6442390 28 18119549656155455051", "7399639 24 18127132094404310090", "81228 2 18042425641090731835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44575, 10, -2 }, { 772, 10, -2 }, { 368, 10, -2 }, { 172, 10, -2 }, { 962, 10, -2 }, { 16, 10, -2 }, { -15, 10, -2 }, { 207, 10, -2 }, { -134, 10, -2 }, { -45, 10, -1 }, { 96, 10, -2 }, { -106, 10, -2 }, { 34, 10, -2 }, { 68, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 960557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2477, 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, 51, 63, 134, 115, 129, 85, 53, 166, 77, 125, 179, 70, 15, 100, 141, 32, 177, 58, 117, 88, 40, 155, 146, 163, 156, 48, 44, 123, 172, 159, 107, 33, 102, 45, 133, 23, 93, 50, 152, 2, 160, 175, 103, 167, 178, 68, 36, 25, 170, 97, 165, 130, 80, 79, 43, 136, 66, 69, 189, 20, 174, 73, 49, 173, 83, 108, 67, 162, 112, 116, 22, 28, 4, 151, 9, 39, 168, 124, 104, 56, 78, 92, 47, 148, 184, 182, 12, 113, 98, 135, 111, 106, 46, 31, 52, 185, 127, 132, 154, 87, 183, 150, 30, 38, 10, 89, 3, 19, 14, 142, 164, 86, 176, 21, 60, 59, 147, 105, 157, 121, 71, 84, 153, 5, 186, 37, 75, 76, 95, 18, 57, 161, 16, 64, 81, 188, 119, 94, 90, 74, 72, 122, 110, 13, 171, 139, 29, 11, 187, 126, 114, 128, 17, 34, 131, 99, 120, 145, 181, 149, 7, 109, 82, 91, 26, 27, 96, 137, 54, 42, 138, 35, 144, 8, 41, 62, 158, 143, 55, 169, 101, 140, 61, 6, 65, 118, 180, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.38", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.59", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.23", "20 -0.15", "21 -0.15", "22 0.14", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "6 0.12", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "4", "1 1 acceptor", "6 4 5 13 15 20 21 rings", "6 4 5 7 8 11 12 rings", "6 6 9 10 14 17 18 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 1 } } }