PC-Compounds ::= { { id { id cid 51051577 }, 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, 45, 46, 47, 48, 49 }, element { s, f, o, o, o, n, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29 }, aid2 { 3, 4, 6, 14, 28, 13, 9, 11, 13, 17, 37, 15, 24, 10, 13, 30, 12, 31, 32, 12, 33, 34, 35, 36, 15, 16, 18, 19, 38, 21, 23, 20, 22, 20, 39, 40, 26, 27, 25, 41, 28, 42, 25, 43, 44, 29, 45, 46, 47, 48, 29, 49 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 30, parity clockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 16339, 10, -4 }, { -51443, 10, -4 }, { 5846, 10, -4 }, { 23875, 10, -4 }, { -15837, 10, -4 }, { 10268, 10, -4 }, { -1903, 10, -3 }, { 10291, 10, -4 }, { -1982, 10, -4 }, { 615, 10, -4 }, { 19988, 10, -4 }, { 11266, 10, -4 }, { -13029, 10, -4 }, { 27903, 10, -4 }, { 23479, 10, -4 }, { 41508, 10, -4 }, { -29789, 10, -4 }, { 33173, 10, -4 }, { 50999, 10, -4 }, { 46858, 10, -4 }, { -34776, 10, -4 }, { 28726, 10, -4 }, { -35417, 10, -4 }, { 6416, 10, -4 }, { 15143, 10, -4 }, { -45387, 10, -4 }, { -28954, 10, -4 }, { -46031, 10, -4 }, { -51018, 10, -4 }, { -3955, 10, -4 }, { -8285, 10, -4 }, { 4713, 10, -4 }, { 25535, 10, -4 }, { 26979, 10, -4 }, { 6754, 10, -4 }, { 16888, 10, -4 }, { -1527, 10, -3 }, { 45014, 10, -4 }, { 61583, 10, -4 }, { 54372, 10, -4 }, { 35829, 10, -4 }, { -3215, 10, -3 }, { -4319, 10, -4 }, { 1153, 10, -3 }, { -49393, 10, -4 }, { -18597, 10, -4 }, { -29352, 10, -4 }, { -34487, 10, -4 }, { -59281, 10, -4 } }, y { { 11764, 10, -4 }, { -13743, 10, -4 }, { 4572, 10, -4 }, { 22167, 10, -4 }, { 16552, 10, -4 }, { 17815, 10, -4 }, { 10853, 10, -4 }, { -14152, 10, -4 }, { 26271, 10, -4 }, { 37837, 10, -4 }, { 24127, 10, -4 }, { 32485, 10, -4 }, { 17382, 10, -4 }, { -185, 10, -4 }, { -11861, 10, -4 }, { 2514, 10, -4 }, { 1673, 10, -4 }, { -21029, 10, -4 }, { -6558, 10, -4 }, { -18315, 10, -4 }, { -4093, 10, -4 }, { -32786, 10, -4 }, { -1589, 10, -4 }, { -2562, 10, -3 }, { -35173, 10, -4 }, { -13123, 10, -4 }, { -783, 10, -4 }, { -10616, 10, -4 }, { -16383, 10, -4 }, { 30196, 10, -4 }, { 41343, 10, -4 }, { 46352, 10, -4 }, { 16587, 10, -4 }, { 30562, 10, -4 }, { 26186, 10, -4 }, { 40453, 10, -4 }, { 12761, 10, -4 }, { 11619, 10, -4 }, { -4496, 10, -4 }, { -2535, 10, -3 }, { -40148, 10, -4 }, { 2409, 10, -4 }, { -26932, 10, -4 }, { -44208, 10, -4 }, { -17714, 10, -4 }, { -4257, 10, -4 }, { 10001, 10, -4 }, { -5612, 10, -4 }, { -23411, 10, -4 } }, z { { 12785, 10, -4 }, { -20705, 10, -4 }, { 19767, 10, -4 }, { 19535, 10, -4 }, { -18009, 10, -4 }, { -1904, 10, -4 }, { 4597, 10, -4 }, { -813, 10, -4 }, { -145, 10, -3 }, { -11039, 10, -4 }, { -11247, 10, -4 }, { -20463, 10, -4 }, { -6096, 10, -4 }, { 6793, 10, -4 }, { 635, 10, -4 }, { 8462, 10, -4 }, { 4141, 10, -4 }, { -3945, 10, -4 }, { 3926, 10, -4 }, { -2271, 10, -4 }, { 15823, 10, -4 }, { -10143, 10, -4 }, { -8199, 10, -4 }, { -685, 10, -3 }, { -11648, 10, -4 }, { 15165, 10, -4 }, { 29181, 10, -4 }, { -8857, 10, -4 }, { 2826, 10, -4 }, { 8582, 10, -4 }, { -16354, 10, -4 }, { -546, 10, -3 }, { -16889, 10, -4 }, { -5803, 10, -4 }, { -28214, 10, -4 }, { -25414, 10, -4 }, { 13843, 10, -4 }, { 13226, 10, -4 }, { 5193, 10, -4 }, { -5788, 10, -4 }, { -13833, 10, -4 }, { -17687, 10, -4 }, { -7746, 10, -4 }, { -16417, 10, -4 }, { 24164, 10, -4 }, { 29812, 10, -4 }, { 31039, 10, -4 }, { 37314, 10, -4 }, { 2308, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AFC3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744665, 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 { 45725, 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 { "10076449 9 18130515159214275742", "10675989 125 16539871821078469911", "11477941 20 17466551869525869822", "11488393 25 17896621646093741428", "11828532 37 16952267636453350811", "12363563 72 18113624469128113745", "12422481 6 17973702947820054560", "12553582 1 18263947495517376967", "12596602 18 16630240393849219323", "13402501 40 18409728443567284795", "13544653 18 18342179916718134360", "13583140 156 17131541761272799401", "14747281 78 17241027848512786967", "14863182 85 18267302217273998028", "17138139 8 16980104101076993591", "17357779 13 18334290946669453883", "17492 54 18041577935100699196", "1813 80 18262819379507590865", "19315092 285 17416950881156191319", "20600515 1 17313680260386103135", "20645477 70 17970063555567756645", "20775530 9 18196662791203828110", "21304303 282 16662890206963022036", "21315764 371 17628632248264227033", "23557571 272 18043531612306953652", "23559900 14 17749664203422503973", "3737641 26 17986965050593929318", "4280585 95 17968087604086085208", "437795 70 18118381996529890613", "44802255 64 15148048314583312012", "46194498 28 18041838545089154415", "463206 1 18128529552271829719", "469060 322 18196061478728892622", "5309563 4 18409727361403896159", "6287921 2 18343311395851187647", "6669772 16 17756730872213468116", "6913067 236 18340192021455262754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56083, 10, -2 }, { 97, 10, -1 }, { 423, 10, -2 }, { 203, 10, -2 }, { 603, 10, -2 }, { 138, 10, -2 }, { -66, 10, -2 }, { -748, 10, -2 }, { -85, 10, -2 }, { -271, 10, -2 }, { 262, 10, -2 }, { 145, 10, -2 }, { 51, 10, -2 }, { 77, 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 { 1216811, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 44, 41, 117, 97, 33, 120, 104, 142, 151, 138, 92, 126, 110, 6, 144, 157, 137, 139, 76, 128, 65, 51, 83, 102, 22, 156, 75, 46, 162, 63, 43, 163, 164, 47, 54, 56, 23, 100, 136, 61, 16, 64, 66, 153, 84, 81, 34, 145, 37, 101, 131, 125, 18, 5, 91, 9, 121, 28, 35, 129, 39, 160, 68, 146, 96, 79, 168, 10, 147, 31, 14, 89, 105, 103, 40, 132, 127, 165, 124, 154, 119, 4, 58, 114, 149, 29, 94, 71, 74, 25, 26, 62, 109, 7, 150, 30, 159, 148, 77, 3, 161, 19, 167, 107, 112, 135, 106, 78, 166, 52, 115, 21, 80, 24, 158, 134, 111, 152, 55, 8, 113, 99, 38, 15, 122, 95, 69, 48, 140, 88, 20, 72, 93, 123, 13, 2, 60, 87, 70, 50, 12, 57, 11, 73, 108, 67, 85, 82, 53, 118, 116, 49, 27, 17, 143, 130, 98, 42, 90, 32, 133, 59, 141, 155, 45, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "11 0.36", "13 0.57", "14 -0.01", "15 0.31", "16 -0.15", "17 0.12", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 0.14", "28 0.19", "29 -0.15", "3 -0.65", "37 0.37", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "6 -0.85", "7 -0.55", "8 -0.62", "9 0.42" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "5 6 9 10 11 12 rings", "6 14 15 16 18 19 20 rings", "6 17 21 23 26 28 29 rings", "6 8 15 18 22 24 25 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }