PC-Compounds ::= { { id { id cid 1475345 }, 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 { cl, cl, cl, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 21, 21, 22, 23, 23, 25, 25, 25 }, aid2 { 12, 16, 19, 5, 10, 16, 24, 25, 20, 18, 20, 32, 22, 24, 11, 26, 27, 12, 13, 14, 15, 28, 17, 29, 17, 30, 19, 31, 21, 22, 20, 23, 33, 34, 24, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 10, bottom 16, below -1, parity any, type tetrahedral }, planar { left 16, ltop 2, lbottom 4, right 19, rtop 3, rbottom 20, parity same, type planar } }, 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 { { 10763, 10, -4 }, { 25567, 10, -4 }, { -2179, 10, -4 }, { 19035, 10, -4 }, { 28991, 10, -4 }, { -56908, 10, -4 }, { -5092, 10, -4 }, { -16114, 10, -4 }, { -38362, 10, -4 }, { 28253, 10, -4 }, { 3382, 10, -3 }, { 26555, 10, -4 }, { 46538, 10, -4 }, { 32063, 10, -4 }, { 52049, 10, -4 }, { 14427, 10, -4 }, { 44813, 10, -4 }, { -26731, 10, -4 }, { 3044, 10, -4 }, { -6562, 10, -4 }, { -35448, 10, -4 }, { -28437, 10, -4 }, { -45788, 10, -4 }, { -46801, 10, -4 }, { -57498, 10, -4 }, { 21926, 10, -4 }, { 36465, 10, -4 }, { 52294, 10, -4 }, { 26552, 10, -4 }, { 61971, 10, -4 }, { 49102, 10, -4 }, { -15629, 10, -4 }, { -34392, 10, -4 }, { -22186, 10, -4 }, { -52801, 10, -4 }, { -48449, 10, -4 }, { -66018, 10, -4 }, { -59126, 10, -4 } }, y { { 19754, 10, -4 }, { -39711, 10, -4 }, { -43319, 10, -4 }, { -11206, 10, -4 }, { -14112, 10, -4 }, { 20345, 10, -4 }, { -9813, 10, -4 }, { -16306, 10, -4 }, { 11815, 10, -4 }, { -4664, 10, -4 }, { 8986, 10, -4 }, { 20508, 10, -4 }, { 9849, 10, -4 }, { 33019, 10, -4 }, { 2236, 10, -3 }, { -26792, 10, -4 }, { 33946, 10, -4 }, { -7007, 10, -4 }, { -28237, 10, -4 }, { -17078, 10, -4 }, { -7561, 10, -4 }, { 2643, 10, -4 }, { 1707, 10, -4 }, { 11107, 10, -4 }, { 29767, 10, -4 }, { -4698, 10, -4 }, { -11598, 10, -4 }, { 913, 10, -4 }, { 42144, 10, -4 }, { 23081, 10, -4 }, { 43687, 10, -4 }, { -23138, 10, -4 }, { -15054, 10, -4 }, { 3889, 10, -4 }, { 1523, 10, -4 }, { 35928, 10, -4 }, { 36383, 10, -4 }, { 24753, 10, -4 } }, z { { -12217, 10, -4 }, { 4181, 10, -4 }, { -12205, 10, -4 }, { 8837, 10, -4 }, { 19674, 10, -4 }, { 4939, 10, -4 }, { -17638, 10, -4 }, { 2145, 10, -4 }, { -6097, 10, -4 }, { -5311, 10, -4 }, { -2471, 10, -4 }, { -5296, 10, -4 }, { 3115, 10, -4 }, { -252, 10, -3 }, { 5887, 10, -4 }, { 1454, 10, -4 }, { 3065, 10, -4 }, { 3166, 10, -4 }, { -551, 10, -3 }, { -7876, 10, -4 }, { 13838, 10, -4 }, { -6469, 10, -4 }, { 14571, 10, -4 }, { 444, 10, -3 }, { -5703, 10, -4 }, { -14232, 10, -4 }, { -7524, 10, -4 }, { 5378, 10, -4 }, { -4654, 10, -4 }, { 10245, 10, -4 }, { 5225, 10, -4 }, { 9679, 10, -4 }, { 21629, 10, -4 }, { -15183, 10, -4 }, { 22842, 10, -4 }, { -6003, 10, -4 }, { -3873, 10, -4 }, { -15304, 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 "0016831100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 731193, 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 { 25372, 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 { "10382601 240 18113890590013472506", "10937287 8 18340486784907448822", "12107183 9 18337659915591758184", "12422481 6 18043224934857776552", "12633257 1 17968651610575211299", "12788726 201 17401499637192508518", "12925494 130 18263932051559545657", "12978246 48 18265339588749691553", "13878862 14 18043515128459725821", "13965767 371 18187357740525275638", "14251764 75 18340780333111867961", "14363568 33 18337676287596218126", "14790565 3 18191590959267008028", "14955137 171 18262512569178866442", "15420108 30 18338783611679730666", "17810953 82 18410015407496381868", "21033648 144 18187917379317413805", "21033648 29 18271238434447058112", "21475661 188 18408327678606309869", "21864079 5 18411980290588323215", "23559900 14 18123477085852066467", "283562 15 17906724066209549550", "3459 39 18200296853559493160", "38695281 34 18411982481090060152", "474 4 18270680853545296795", "5048184 11 18267867357591804748", "5104073 3 18115035113125455513", "57724786 102 18199760137381924825", "6523845 18 17908465568009740422", "7808743 9 18197496444655986744", "7970288 3 8574440823940282776", "79837 15 17973165312071572866", "9981440 41 18337958982332649923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49638, 10, -2 }, { 1167, 10, -2 }, { 535, 10, -2 }, { 132, 10, -2 }, { 953, 10, -2 }, { 297, 10, -2 }, { 13, 10, -2 }, { -1433, 10, -2 }, { 301, 10, -2 }, { -321, 10, -2 }, { -105, 10, -2 }, { 36, 10, -2 }, { 44, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1006193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2913, 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, 81, 91, 135, 113, 134, 86, 145, 58, 87, 214, 31, 99, 211, 153, 217, 177, 82, 158, 76, 148, 157, 178, 98, 207, 107, 29, 83, 57, 89, 172, 186, 66, 97, 219, 139, 204, 181, 123, 136, 50, 174, 146, 48, 205, 112, 84, 149, 65, 23, 155, 106, 19, 32, 133, 176, 175, 188, 74, 108, 208, 56, 117, 101, 33, 68, 184, 213, 215, 95, 206, 218, 124, 96, 222, 187, 199, 102, 18, 171, 46, 209, 116, 34, 79, 36, 210, 3, 189, 196, 90, 43, 119, 115, 80, 125, 30, 185, 173, 47, 130, 122, 88, 193, 63, 92, 159, 142, 78, 70, 13, 67, 60, 202, 121, 35, 93, 85, 160, 183, 161, 69, 4, 40, 62, 169, 12, 24, 179, 104, 216, 55, 143, 197, 75, 137, 200, 182, 28, 38, 21, 53, 110, 201, 61, 151, 37, 220, 132, 72, 192, 163, 168, 190, 103, 195, 39, 45, 64, 41, 5, 194, 167, 162, 166, 152, 180, 140, 156, 49, 150, 59, 154, 165, 77, 94, 170, 126, 191, 138, 25, 42, 131, 118, 100, 141, 26, 212, 51, 2, 105, 7, 52, 221, 73, 198, 20, 16, 6, 22, 164, 127, 14, 128, 129, 71, 111, 120, 144, 8, 147, 203, 109, 44, 10, 54, 114, 15, 17, 9, 11, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.34", "11 -0.14", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.2", "17 -0.15", "18 0.12", "19 0.15", "2 -0.14", "20 0.62", "21 -0.15", "22 0.16", "23 -0.15", "24 0.39", "25 0.28", "28 0.15", "29 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 0.25", "5 -0.5", "6 -0.36", "7 -0.57", "8 -0.55", "9 -0.62" } }, { 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 { 7, 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 5 acceptor", "1 7 acceptor", "1 8 donor", "6 11 12 13 14 15 17 rings", "6 9 18 21 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }