PC-Compounds ::= { { id { id cid 44229545 }, 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 }, element { s, s, o, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 18, 20, 20, 21, 11, 12, 9, 10, 13, 16, 17, 17, 19, 38, 20, 22, 25, 11, 26, 27, 12, 28, 29, 30, 31, 32, 33, 14, 15, 16, 34, 17, 35, 18, 36, 37, 25, 39, 40, 22, 23, 24, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 768, 10, -4 }, { 13703, 10, -4 }, { 22163, 10, -4 }, { 5405, 10, -4 }, { -20217, 10, -4 }, { -36888, 10, -4 }, { 25189, 10, -4 }, { -6875, 10, -3 }, { 18268, 10, -4 }, { -182, 10, -4 }, { 27953, 10, -4 }, { 10488, 10, -4 }, { -3141, 10, -4 }, { 1058, 10, -4 }, { -15868, 10, -4 }, { -7778, 10, -4 }, { -23947, 10, -4 }, { -3609, 10, -4 }, { -46146, 10, -4 }, { 14254, 10, -4 }, { 29376, 10, -4 }, { 33845, 10, -4 }, { 35939, 10, -4 }, { 46867, 10, -4 }, { -58749, 10, -4 }, { 22807, 10, -4 }, { 16545, 10, -4 }, { -3528, 10, -4 }, { -8731, 10, -4 }, { 37121, 10, -4 }, { 30765, 10, -4 }, { 13195, 10, -4 }, { 6727, 10, -4 }, { 1089, 10, -3 }, { -19469, 10, -4 }, { -11891, 10, -4 }, { 4812, 10, -4 }, { -38225, 10, -4 }, { -41981, 10, -4 }, { -48144, 10, -4 }, { 30539, 10, -4 }, { 36291, 10, -4 }, { 4624, 10, -3 }, { 55105, 10, -4 }, { 47793, 10, -4 }, { 47985, 10, -4 } }, y { { 34657, 10, -4 }, { 273, 10, -2 }, { -45208, 10, -4 }, { -23719, 10, -4 }, { 8905, 10, -4 }, { -1889, 10, -4 }, { 23521, 10, -4 }, { 3404, 10, -4 }, { -21269, 10, -4 }, { -37142, 10, -4 }, { -32607, 10, -4 }, { -47637, 10, -4 }, { -1284, 10, -3 }, { -202, 10, -3 }, { -12799, 10, -4 }, { 8509, 10, -4 }, { -1787, 10, -4 }, { 20287, 10, -4 }, { 8837, 10, -4 }, { 28059, 10, -4 }, { 20336, 10, -4 }, { 19095, 10, -4 }, { 16678, 10, -4 }, { 13538, 10, -4 }, { 579, 10, -3 }, { -11802, 10, -4 }, { -20765, 10, -4 }, { -38182, 10, -4 }, { -389, 10, -2 }, { -31432, 10, -4 }, { -32611, 10, -4 }, { -47736, 10, -4 }, { -57594, 10, -4 }, { -1877, 10, -4 }, { -20994, 10, -4 }, { 23229, 10, -4 }, { 17851, 10, -4 }, { -833, 10, -3 }, { 18115, 10, -4 }, { 10522, 10, -4 }, { 8525, 10, -4 }, { 25218, 10, -4 }, { 13334, 10, -4 }, { 19507, 10, -4 }, { 13479, 10, -4 }, { 3227, 10, -4 } }, z { { 12213, 10, -4 }, { -14647, 10, -4 }, { -4038, 10, -4 }, { 2838, 10, -4 }, { 9021, 10, -4 }, { -4137, 10, -4 }, { 8202, 10, -4 }, { -14655, 10, -4 }, { -3826, 10, -4 }, { 89, 10, -3 }, { -653, 10, -4 }, { 3802, 10, -4 }, { 49, 10, -2 }, { 12559, 10, -4 }, { -701, 10, -4 }, { 14303, 10, -4 }, { 1636, 10, -4 }, { 22462, 10, -4 }, { -2475, 10, -4 }, { 2488, 10, -4 }, { -14597, 10, -4 }, { -1609, 10, -4 }, { -27308, 10, -4 }, { 2605, 10, -4 }, { -9275, 10, -4 }, { -714, 10, -4 }, { -14649, 10, -4 }, { -9506, 10, -4 }, { 7526, 10, -4 }, { -6517, 10, -4 }, { 9948, 10, -4 }, { 1443, 10, -3 }, { 1249, 10, -4 }, { 17158, 10, -4 }, { -6839, 10, -4 }, { 29007, 10, -4 }, { 29038, 10, -4 }, { -11875, 10, -4 }, { -6563, 10, -4 }, { 8172, 10, -4 }, { -32238, 10, -4 }, { -34156, 10, -4 }, { -25723, 10, -4 }, { -1432, 10, -4 }, { 13514, 10, -4 }, { -9, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A2E3A900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 654484, 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 { 50747, 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 { "10190108 129 17977681028477093739", "10675989 125 18343584074740716401", "11045515 52 17758961420232760711", "11578080 2 17099227127728535745", "12156800 1 13683438245697661364", "12895837 130 16883872609709901660", "14114207 22 18334564712760403062", "14508225 48 17762893269455852151", "15475509 35 12823012067265542989", "15950262 2 16081948077304048292", "19591789 44 17836371823364315187", "20642791 105 18121496023417263690", "20775438 99 17037774129549975756", "21344244 246 18411696573807768463", "23559900 14 18267006294755141595", "25147074 1 17845377657441578185", "3027735 51 18339088085900648724", "3084891 8 18335696109561246197", "3298306 158 18339926042715131599", "3380486 145 17400095075807634352", "3380486 77 18339930410797677008", "45266715 3 18271535260300717678", "46194498 28 18115015304778354263", "6669772 16 17843101847890672825", "7471813 234 18125438614115490503", "9925002 15 17695360169823787113" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49141, 10, -2 }, { 874, 10, -2 }, { 595, 10, -2 }, { 174, 10, -2 }, { 1524, 10, -2 }, { 833, 10, -2 }, { -39, 10, -2 }, { -517, 10, -2 }, { -597, 10, -2 }, { -553, 10, -2 }, { 49, 10, -2 }, { -54, 10, -2 }, { -168, 10, -2 }, { -45, 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 { 1001523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2867, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 156, 79, 124, 141, 87, 24, 107, 140, 103, 139, 96, 135, 48, 98, 12, 58, 150, 134, 123, 33, 15, 30, 92, 44, 128, 63, 131, 36, 160, 40, 106, 84, 169, 132, 147, 110, 161, 80, 57, 163, 59, 68, 159, 99, 145, 138, 111, 88, 83, 78, 122, 101, 38, 64, 167, 74, 86, 137, 158, 90, 164, 152, 162, 94, 39, 51, 120, 45, 157, 4, 85, 53, 129, 151, 61, 49, 7, 76, 165, 148, 168, 77, 32, 75, 89, 154, 82, 91, 112, 126, 73, 66, 62, 166, 65, 136, 155, 105, 149, 81, 170, 34, 18, 171, 100, 113, 52, 116, 46, 31, 54, 23, 71, 21, 127, 153, 69, 72, 43, 26, 121, 37, 60, 118, 41, 42, 142, 114, 13, 67, 130, 95, 11, 56, 17, 125, 70, 6, 102, 3, 35, 47, 10, 16, 133, 143, 29, 115, 28, 144, 19, 109, 50, 55, 108, 25, 117, 93, 5, 27, 9, 14, 8, 146, 97, 22, 119, 104, 20, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.29", "10 0.37", "11 0.28", "12 0.28", "13 0.1", "14 -0.15", "15 -0.15", "16 0.17", "17 0.41", "18 0.37", "19 0.57", "2 -0.08", "20 0.43", "21 -0.14", "22 0.05", "23 0.18", "24 0.18", "25 0.36", "3 -0.56", "34 0.15", "35 0.15", "38 0.4", "4 -0.84", "5 -0.62", "6 -0.87", "7 -0.57", "8 -0.56", "9 0.37" } }, { 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 { 72, 10, -1 } }, { 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 { "10", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 2 7 20 21 22 rings", "6 3 4 9 10 11 12 rings", "6 5 13 14 15 16 17 rings" } } }, count { heavy-atom 25, 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 2 } } }