PC-Compounds ::= { { id { id cid 1241177 }, 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, 41, 42, 43, 44 }, element { o, o, n, n, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 3, 11, 4, 12, 5, 15, 6, 16, 7, 8, 19, 20, 10, 11, 13, 12, 14, 29, 30, 31, 32, 17, 33, 18, 34, 19, 21, 20, 22, 18, 35, 36, 23, 24, 25, 37, 26, 38, 27, 39, 28, 40, 27, 41, 28, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, 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, 41, 42, 43, 44 }, conformers { { x { { -25274, 10, -4 }, { 15882, 10, -4 }, { -32813, 10, -4 }, { 21862, 10, -4 }, { -45463, 10, -4 }, { 14965, 10, -4 }, { -50188, 10, -4 }, { 23, 10, -1 }, { -10069, 10, -4 }, { 2994, 10, -4 }, { -18177, 10, -4 }, { 9351, 10, -4 }, { -1585, 10, -3 }, { 10349, 10, -4 }, { -28992, 10, -4 }, { 34374, 10, -4 }, { -8497, 10, -4 }, { 4604, 10, -4 }, { -40297, 10, -4 }, { 34956, 10, -4 }, { -17157, 10, -4 }, { 44961, 10, -4 }, { -40068, 10, -4 }, { 46724, 10, -4 }, { -17058, 10, -4 }, { 56643, 10, -4 }, { -2829, 10, -3 }, { 57529, 10, -4 }, { -11989, 10, -4 }, { -25415, 10, -4 }, { 209, 10, -3 }, { 16722, 10, -4 }, { -26054, 10, -4 }, { 20575, 10, -4 }, { -1297, 10, -3 }, { 10333, 10, -4 }, { -8501, 10, -4 }, { 44239, 10, -4 }, { -48735, 10, -4 }, { 47502, 10, -4 }, { -8069, 10, -4 }, { 652, 10, -2 }, { -27888, 10, -4 }, { 66751, 10, -4 } }, y { { -11158, 10, -4 }, { -9442, 10, -4 }, { 15, 10, -4 }, { 3212, 10, -4 }, { -1227, 10, -4 }, { 14182, 10, -4 }, { 11009, 10, -4 }, { 24488, 10, -4 }, { -27723, 10, -4 }, { -26434, 10, -4 }, { -15604, 10, -4 }, { -13014, 10, -4 }, { -40302, 10, -4 }, { -37837, 10, -4 }, { 13093, 10, -4 }, { 5721, 10, -4 }, { -51706, 10, -4 }, { -50472, 10, -4 }, { 1997, 10, -3 }, { 19581, 10, -4 }, { 19345, 10, -4 }, { -2305, 10, -4 }, { 33986, 10, -4 }, { 26125, 10, -4 }, { 33329, 10, -4 }, { 4343, 10, -4 }, { 40532, 10, -4 }, { 18294, 10, -4 }, { -758, 10, -3 }, { -18251, 10, -4 }, { -5424, 10, -4 }, { -13487, 10, -4 }, { -41401, 10, -4 }, { -37032, 10, -4 }, { -61543, 10, -4 }, { -5935, 10, -3 }, { 13804, 10, -4 }, { -13117, 10, -4 }, { 39658, 10, -4 }, { 36945, 10, -4 }, { 38692, 10, -4 }, { -1462, 10, -4 }, { 51393, 10, -4 }, { 23152, 10, -4 } }, z { { 5687, 10, -4 }, { -832, 10, -3 }, { 2623, 10, -4 }, { -6786, 10, -4 }, { -1722, 10, -4 }, { -9797, 10, -4 }, { -3837, 10, -4 }, { -7398, 10, -4 }, { -2411, 10, -4 }, { 2204, 10, -4 }, { -5952, 10, -4 }, { 3791, 10, -4 }, { -3825, 10, -4 }, { 5437, 10, -4 }, { 3443, 10, -4 }, { -2399, 10, -4 }, { -589, 10, -4 }, { 404, 10, -3 }, { -749, 10, -4 }, { -2855, 10, -4 }, { 731, 10, -3 }, { 1799, 10, -4 }, { -1213, 10, -4 }, { 1069, 10, -4 }, { 6801, 10, -4 }, { 5688, 10, -4 }, { 2623, 10, -4 }, { 5338, 10, -4 }, { -10133, 10, -4 }, { -13783, 10, -4 }, { 6813, 10, -4 }, { 11926, 10, -4 }, { -7398, 10, -4 }, { 9029, 10, -4 }, { -167, 10, -3 }, { 6553, 10, -4 }, { 10684, 10, -4 }, { 2061, 10, -4 }, { -4442, 10, -4 }, { 831, 10, -4 }, { 9743, 10, -4 }, { 905, 10, -3 }, { 2348, 10, -4 }, { 8427, 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 "0012F05900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 572226, 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 { 25585, 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 { "10411042 1 17474388453341909894", "10439779 11 17475509482813315936", "10483366 6 18196075867703089327", "10937287 8 18410856525285351959", "1100329 8 17834118920123797011", "11370993 70 18411137995978216477", "11513181 2 18201434714644462550", "12107183 9 18335406951768595970", "12788726 201 17829904474605539774", "12978246 48 18409171021257859544", "138480 1 17545884823870627671", "14790565 3 18337954481080433126", "14844126 61 18192148419697772355", "14866123 147 18409721868784757426", "14932702 115 17984150524028472504", "15320467 1 18338797952216881408", "15400415 2 18410855417406608976", "15420108 30 18265037068749546754", "15463212 79 18410848888928497539", "15776043 110 18114170901323507562", "16719943 64 18410571803592934048", "17818456 19 18336262465982090430", "20028762 73 18198898120276577126", "20101258 96 17616825769298322746", "21133410 127 17825675447922175276", "21133410 221 17198510996208377688", "21796203 349 16540217570150425616", "22113638 7 18335703904995213757", "23559900 14 17834389026078936561", "3882209 13 17190345000356653286", "4403749 210 18334564742646592436", "550186 7 18127706017940878190", "6371009 1 18337940255737506661", "6371380 46 18339928104980221350", "6523845 18 17979677547242699455", "6700243 42 17263323955438124926", "79837 15 18336551602627108810", "9981440 41 18408326558073422819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5346, 10, -1 }, { 1037, 10, -2 }, { 726, 10, -2 }, { 81, 10, -2 }, { 776, 10, -2 }, { 843, 10, -2 }, { 1, 10, -2 }, { -1205, 10, -2 }, { -61, 10, -2 }, { -369, 10, -2 }, { -6, 10, -1 }, { 14, 10, -2 }, { -7, 10, -2 }, { -54, 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 { 1188342, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2877, 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, 101, 161, 85, 13, 123, 22, 121, 126, 131, 96, 52, 79, 118, 65, 33, 125, 26, 138, 36, 81, 145, 11, 134, 6, 148, 14, 88, 119, 53, 165, 104, 7, 46, 159, 83, 9, 132, 61, 75, 44, 18, 82, 153, 71, 117, 167, 70, 57, 2, 103, 84, 106, 15, 47, 89, 164, 147, 8, 102, 41, 108, 86, 67, 160, 3, 163, 64, 38, 94, 37, 130, 59, 114, 151, 76, 155, 146, 10, 31, 120, 100, 35, 129, 42, 23, 30, 156, 150, 73, 77, 169, 58, 158, 135, 32, 55, 133, 113, 97, 28, 136, 12, 63, 140, 98, 29, 112, 4, 56, 166, 122, 168, 93, 141, 24, 152, 40, 78, 72, 16, 142, 25, 162, 110, 20, 139, 74, 17, 34, 45, 66, 124, 109, 90, 27, 60, 127, 143, 43, 50, 5, 48, 128, 21, 115, 107, 116, 91, 19, 137, 99, 87, 51, 105, 39, 49, 62, 144, 95, 157, 154, 68, 80, 149, 69, 111, 92, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.42", "10 -0.14", "11 0.42", "12 0.42", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.23", "2 -0.42", "20 0.23", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 0.71", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.42", "6 -0.42", "7 -0.23", "8 -0.23", "9 -0.14" } }, { 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", "5 3 5 7 15 19 rings", "5 4 6 8 16 20 rings", "6 15 19 21 23 25 27 rings", "6 16 20 22 24 26 28 rings", "6 9 10 13 14 17 18 rings" } } }, count { heavy-atom 28, 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 } } }