PC-Compounds ::= { { id { id cid 56656257 }, 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, 50, 51 }, element { s, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 18, 9, 10, 12, 11, 15, 18, 10, 15, 6, 11, 18, 40, 8, 10, 11, 9, 13, 14, 16, 17, 19, 20, 21, 22, 33, 23, 34, 24, 35, 26, 36, 27, 37, 28, 38, 29, 39, 25, 41, 25, 42, 32, 30, 43, 30, 44, 31, 45, 31, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 47, 48, 49, 50, 51 }, conformers { { x { { -48905, 10, -4 }, { 7742, 10, -4 }, { -27749, 10, -4 }, { -3892, 10, -4 }, { -38839, 10, -4 }, { -47886, 10, -4 }, { -14408, 10, -4 }, { -9348, 10, -4 }, { 4418, 10, -4 }, { -3703, 10, -4 }, { -27423, 10, -4 }, { 20734, 10, -4 }, { -16374, 10, -4 }, { 14411, 10, -4 }, { -15982, 10, -4 }, { 29333, 10, -4 }, { 25073, 10, -4 }, { -41364, 10, -4 }, { -25168, 10, -4 }, { -14404, 10, -4 }, { 1471, 10, -3 }, { 23709, 10, -4 }, { 42272, 10, -4 }, { 38011, 10, -4 }, { 46611, 10, -4 }, { -31994, 10, -4 }, { -2123, 10, -3 }, { 24308, 10, -4 }, { 33309, 10, -4 }, { -30025, 10, -4 }, { 33607, 10, -4 }, { 60447, 10, -4 }, { -17795, 10, -4 }, { 26109, 10, -4 }, { 18558, 10, -4 }, { -26789, 10, -4 }, { -7697, 10, -4 }, { 762, 10, -3 }, { 23562, 10, -4 }, { -57827, 10, -4 }, { 48872, 10, -4 }, { 4129, 10, -3 }, { -38832, 10, -4 }, { -19717, 10, -4 }, { 24555, 10, -4 }, { 40526, 10, -4 }, { -35341, 10, -4 }, { 41079, 10, -4 }, { 67307, 10, -4 }, { 60852, 10, -4 }, { 63972, 10, -4 } }, y { { -43531, 10, -4 }, { -7577, 10, -4 }, { -25789, 10, -4 }, { -28683, 10, -4 }, { -6016, 10, -4 }, { -16332, 10, -4 }, { -6289, 10, -4 }, { 6846, 10, -4 }, { 5769, 10, -4 }, { -15064, 10, -4 }, { -12116, 10, -4 }, { -12776, 10, -4 }, { 19368, 10, -4 }, { 16306, 10, -4 }, { -33562, 10, -4 }, { -9601, 10, -4 }, { -21155, 10, -4 }, { -28766, 10, -4 }, { 22643, 10, -4 }, { 28255, 10, -4 }, { 2568, 10, -3 }, { 17051, 10, -4 }, { -14805, 10, -4 }, { -26359, 10, -4 }, { -23184, 10, -4 }, { 34805, 10, -4 }, { 40416, 10, -4 }, { 35802, 10, -4 }, { 27171, 10, -4 }, { 43691, 10, -4 }, { 36547, 10, -4 }, { -28743, 10, -4 }, { -44412, 10, -4 }, { -3244, 10, -4 }, { -23667, 10, -4 }, { 1588, 10, -3 }, { 25866, 10, -4 }, { 2522, 10, -3 }, { 9966, 10, -4 }, { -14435, 10, -4 }, { -12274, 10, -4 }, { -32843, 10, -4 }, { 37362, 10, -4 }, { 47325, 10, -4 }, { 43089, 10, -4 }, { 27775, 10, -4 }, { 5316, 10, -3 }, { 44429, 10, -4 }, { -21975, 10, -4 }, { -38554, 10, -4 }, { -30112, 10, -4 } }, z { { -92, 10, -4 }, { -195, 10, -4 }, { -71, 10, -4 }, { -386, 10, -4 }, { 357, 10, -4 }, { 303, 10, -4 }, { 74, 10, -4 }, { 215, 10, -4 }, { 42, 10, -4 }, { -18, 10, -3 }, { 133, 10, -4 }, { -418, 10, -4 }, { 482, 10, -4 }, { 9, 10, -3 }, { -325, 10, -4 }, { -10933, 10, -4 }, { 9854, 10, -4 }, { 39, 10, -4 }, { -9837, 10, -4 }, { 1105, 10, -3 }, { -10235, 10, -4 }, { 10458, 10, -4 }, { -11174, 10, -4 }, { 9612, 10, -4 }, { -9, 10, -2 }, { -9589, 10, -4 }, { 11301, 10, -4 }, { -1019, 10, -3 }, { 10504, 10, -4 }, { 981, 10, -4 }, { 179, 10, -4 }, { -1149, 10, -4 }, { -471, 10, -4 }, { -19142, 10, -4 }, { 18189, 10, -4 }, { -18197, 10, -4 }, { 1927, 10, -3 }, { -18466, 10, -4 }, { 18704, 10, -4 }, { 447, 10, -4 }, { -19428, 10, -4 }, { 17695, 10, -4 }, { -1763, 10, -3 }, { 19543, 10, -4 }, { -18239, 10, -4 }, { 18597, 10, -4 }, { 1177, 10, -4 }, { 217, 10, -4 }, { 4039, 10, -4 }, { 3706, 10, -4 }, { -11429, 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 "0360818100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1195801, 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 { 5616, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10006869 2 18272376390938594609", "10290309 65 17981588679416349472", "10411042 1 18339080501321031543", "10675989 125 18048042058028058036", "10940486 97 18262809441143672620", "1100329 8 18267868272246187897", "11578080 2 17604686925358115478", "11963148 33 17689990558946186926", "12608794 3 18197241199171608723", "12788726 201 18337687351015332183", "13140716 1 18411142454771377003", "13692114 37 18268697317842464005", "13757389 114 18052832342685509988", "13911987 19 17468210275919506117", "14068700 675 18270382902999783317", "14415360 78 17903059054425032988", "14790565 3 17762907559128979160", "14955137 171 17906479643804171800", "15081414 286 18051138287441187243", "15324884 4 17703507671893811182", "15815584 197 17833008391620044302", "17492 89 18410571820714943218", "20600515 1 17984150253903812484", "20739085 24 18051162408067270771", "20775438 99 17830406770824618605", "20905425 154 18270407208167126164", "21421861 104 18262231230875471362", "22033318 11 17837253508006380435", "22311459 1 18338516327380844259", "22899556 105 18194424370951911494", "23558518 356 18335707134715466745", "23559900 14 18410846672640969914", "283562 15 18122637311997262040", "350125 39 18338526248364700121", "3886686 26 17976786875834535856", "484989 97 18336823101312591077", "5104073 3 18269567203123040731", "59554788 170 18340492273823172151", "59755656 215 18195250142601088844", "70251023 43 18337680800942416170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63749, 10, -2 }, { 954, 10, -2 }, { 709, 10, -2 }, { 103, 10, -2 }, { 308, 10, -2 }, { 257, 10, -2 }, { 1, 10, -2 }, { -866, 10, -2 }, { -42, 10, -2 }, { -392, 10, -2 }, { 3, 10, -1 }, { 48, 10, -2 }, { 57, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1445328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3375, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.38", "10 -0.03", "11 0.6", "12 -0.02", "13 0.05", "14 0.05", "15 0.45", "16 -0.15", "17 -0.15", "18 0.5", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.18", "30 -0.15", "31 -0.15", "32 0.14", "33 0.06", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.58", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.51", "6 -0.37", "7 -0.09", "8 -0.05", "9 -0.2" } }, { 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 { 3, 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 { "11", "1 1 acceptor", "1 2 cation", "1 6 donor", "3 3 4 15 cation", "3 3 5 11 cation", "5 2 7 8 9 10 rings", "5 3 5 6 11 18 rings", "6 12 16 17 23 24 25 rings", "6 13 19 20 26 27 30 rings", "6 14 21 22 28 29 31 rings", "6 3 4 7 10 11 15 rings" } } }, count { heavy-atom 32, 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 } } }