PC-Compounds ::= { { id { id cid 20801203 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { cl, s, o, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 32, 33, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 37, 33, 37, 19, 10, 32, 31, 35, 31, 14, 15, 16, 11, 19, 48, 20, 21, 24, 27, 12, 13, 38, 14, 39, 40, 15, 41, 42, 43, 44, 45, 46, 17, 18, 47, 49, 50, 51, 52, 53, 54, 20, 22, 23, 25, 23, 55, 26, 27, 56, 57, 29, 58, 28, 59, 30, 29, 31, 60, 32, 61, 33, 34, 36, 62, 64, 65, 66, 37, 63 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -52158, 10, -4 }, { -2983, 10, -3 }, { -4461, 10, -4 }, { -2662, 10, -4 }, { 6487, 10, -3 }, { 68131, 10, -4 }, { -41474, 10, -4 }, { -10051, 10, -4 }, { 17864, 10, -4 }, { 6919, 10, -4 }, { -22724, 10, -4 }, { -33951, 10, -4 }, { -26206, 10, -4 }, { -37844, 10, -4 }, { -30354, 10, -4 }, { -45661, 10, -4 }, { -49832, 10, -4 }, { -5707, 10, -3 }, { -1587, 10, -4 }, { 1109, 10, -3 }, { 29342, 10, -4 }, { 18244, 10, -4 }, { 29824, 10, -4 }, { 13573, 10, -4 }, { 39235, 10, -4 }, { 40704, 10, -4 }, { 4918, 10, -4 }, { 50673, 10, -4 }, { 49929, 10, -4 }, { -5682, 10, -4 }, { 61938, 10, -4 }, { -10103, 10, -4 }, { -20723, 10, -4 }, { -25065, 10, -4 }, { 75816, 10, -4 }, { -36012, 10, -4 }, { -39621, 10, -4 }, { -21767, 10, -4 }, { -3103, 10, -3 }, { -42766, 10, -4 }, { -34472, 10, -4 }, { -17689, 10, -4 }, { -46282, 10, -4 }, { -29651, 10, -4 }, { -33204, 10, -4 }, { -21748, 10, -4 }, { -37373, 10, -4 }, { -7558, 10, -4 }, { -56686, 10, -4 }, { -4128, 10, -3 }, { -55065, 10, -4 }, { -61672, 10, -4 }, { -53668, 10, -4 }, { -64994, 10, -4 }, { 1558, 10, -3 }, { 8551, 10, -4 }, { 22569, 10, -4 }, { 38759, 10, -4 }, { 41059, 10, -4 }, { 5771, 10, -3 }, { -9486, 10, -4 }, { -20684, 10, -4 }, { -40949, 10, -4 }, { 73773, 10, -4 }, { 85071, 10, -4 }, { 76897, 10, -4 } }, y { { 28859, 10, -4 }, { 22764, 10, -4 }, { -9475, 10, -4 }, { 41553, 10, -4 }, { -18337, 10, -4 }, { 3883, 10, -4 }, { -30479, 10, -4 }, { -21714, 10, -4 }, { 1873, 10, -4 }, { 3545, 10, -3 }, { -26297, 10, -4 }, { -16433, 10, -4 }, { -40203, 10, -4 }, { -16859, 10, -4 }, { -39834, 10, -4 }, { -30628, 10, -4 }, { -44772, 10, -4 }, { -20739, 10, -4 }, { -13387, 10, -4 }, { -9857, 10, -4 }, { 2075, 10, -4 }, { -17403, 10, -4 }, { -9977, 10, -4 }, { 12534, 10, -4 }, { 11904, 10, -4 }, { -12361, 10, -4 }, { 22337, 10, -4 }, { -262, 10, -3 }, { 9319, 10, -4 }, { 19596, 10, -4 }, { -5007, 10, -4 }, { 3201, 10, -3 }, { 35168, 10, -4 }, { 47714, 10, -4 }, { -21971, 10, -4 }, { 4714, 10, -3 }, { 34174, 10, -4 }, { -26957, 10, -4 }, { -6213, 10, -4 }, { -18912, 10, -4 }, { -44349, 10, -4 }, { -47005, 10, -4 }, { -9949, 10, -4 }, { -12906, 10, -4 }, { -50128, 10, -4 }, { -37285, 10, -4 }, { -27644, 10, -4 }, { -24257, 10, -4 }, { -49192, 10, -4 }, { -51468, 10, -4 }, { -44686, 10, -4 }, { -22359, 10, -4 }, { -10332, 10, -4 }, { -21888, 10, -4 }, { -27243, 10, -4 }, { 8546, 10, -4 }, { 17467, 10, -4 }, { 21253, 10, -4 }, { -21669, 10, -4 }, { 16857, 10, -4 }, { 9977, 10, -4 }, { 56943, 10, -4 }, { 55838, 10, -4 }, { -18918, 10, -4 }, { -17401, 10, -4 }, { -32845, 10, -4 } }, z { { -29801, 10, -4 }, { -11199, 10, -4 }, { 32026, 10, -4 }, { 11312, 10, -4 }, { -18218, 10, -4 }, { -23274, 10, -4 }, { -3602, 10, -4 }, { 13408, 10, -4 }, { 16143, 10, -4 }, { 19315, 10, -4 }, { 18645, 10, -4 }, { 15348, 10, -4 }, { 13287, 10, -4 }, { 537, 10, -4 }, { -1457, 10, -4 }, { -17616, 10, -4 }, { -21519, 10, -4 }, { -19835, 10, -4 }, { 20698, 10, -4 }, { 14155, 10, -4 }, { 8544, 10, -4 }, { 5143, 10, -4 }, { 1506, 10, -4 }, { 24961, 10, -4 }, { 7376, 10, -4 }, { -7125, 10, -4 }, { 17711, 10, -4 }, { -8393, 10, -4 }, { -1247, 10, -4 }, { 8898, 10, -4 }, { -17286, 10, -4 }, { 5161, 10, -4 }, { -3687, 10, -4 }, { -7359, 10, -4 }, { -267, 10, -2 }, { -16459, 10, -4 }, { -19398, 10, -4 }, { 29551, 10, -4 }, { 18051, 10, -4 }, { 2141, 10, -3 }, { 19209, 10, -4 }, { 14518, 10, -4 }, { -36, 10, -3 }, { -5608, 10, -4 }, { -3834, 10, -4 }, { -777, 10, -3 }, { -24185, 10, -4 }, { 39, 10, -2 }, { -14194, 10, -4 }, { -22872, 10, -4 }, { -31154, 10, -4 }, { -29655, 10, -4 }, { -19846, 10, -4 }, { -12351, 10, -4 }, { 1518, 10, -4 }, { 33769, 10, -4 }, { 28832, 10, -4 }, { 12852, 10, -4 }, { -12714, 10, -4 }, { -2247, 10, -4 }, { 5804, 10, -4 }, { -376, 10, -3 }, { -20605, 10, -4 }, { -37005, 10, -4 }, { -23077, 10, -4 }, { -26394, 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 "013D66B300000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593952, 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 { 60989, 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 { "11103572 155 10591497062471912060", "11410812 94 18334576829184755982", "11477941 20 18191327033652886572", "11607047 141 17324391956980955483", "11621639 254 17751950088017815580", "12422481 6 9366777572223029597", "12788726 201 18115569527168500947", "12977781 61 17915436360683534554", "13165053 182 16951991641432579188", "13690498 29 18410863161236775287", "13761468 95 18267600004820881187", "14114211 68 17973434409289782597", "14114211 80 18055070961761963649", "14289585 56 18270111439397310567", "14930077 153 17751107827750966604", "15264996 19 18189037739112233429", "15803439 3 18049164358577642404", "16993438 75 18271244919762701007", "18603816 31 15840424757452123742", "20775438 99 17911197772658201037", "21033650 10 17895203211869666658", "21304303 282 17603590720712804152", "21860390 5 17542484477219954403", "24771750 20 17399788307996209053", "24893989 43 17336406148611241485", "24941158 1 16555052572507828369", "4066623 53 18118101792108981605", "437795 70 18338786919020579783", "46194498 28 17616811475958749011", "5080951 261 18268723731569451938", "5081480 168 18049735306235188667", "5104073 3 9654162197201347230", "58260988 114 13182456591661269652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72376, 10, -2 }, { 1449, 10, -2 }, { 727, 10, -2 }, { 309, 10, -2 }, { 2117, 10, -2 }, { 311, 10, -2 }, { -36, 10, -2 }, { -775, 10, -2 }, { -1817, 10, -2 }, { -1478, 10, -2 }, { -199, 10, -2 }, { 52, 10, -2 }, { -46, 10, -2 }, { 331, 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 { 1547713, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4069, 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 { 16, 13, 97, 124, 118, 34, 134, 28, 96, 160, 95, 7, 40, 162, 87, 74, 52, 6, 35, 159, 161, 137, 37, 91, 128, 33, 123, 126, 11, 105, 50, 84, 23, 107, 102, 93, 14, 47, 120, 125, 71, 140, 51, 76, 2, 26, 38, 32, 135, 15, 19, 144, 81, 139, 122, 67, 48, 111, 8, 68, 103, 53, 55, 94, 152, 115, 61, 154, 77, 131, 54, 112, 44, 100, 63, 69, 60, 46, 43, 22, 119, 83, 1, 133, 106, 145, 5, 75, 155, 18, 110, 157, 39, 79, 29, 163, 147, 150, 89, 138, 129, 49, 45, 98, 121, 127, 41, 80, 24, 36, 130, 17, 158, 59, 42, 149, 73, 132, 20, 12, 92, 65, 62, 116, 151, 156, 99, 30, 70, 21, 9, 142, 10, 56, 136, 82, 85, 146, 27, 90, 113, 88, 25, 148, 117, 153, 66, 109, 78, 72, 86, 143, 31, 108, 104, 114, 4, 57, 3, 101, 141, 64, 58 } } } } }, 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 -0.12", "10 -0.41", "11 0.3", "14 0.27", "15 0.27", "16 0.27", "19 0.71", "2 -0.08", "20 -0.24", "21 -0.15", "22 -0.15", "24 0.44", "25 -0.15", "26 -0.15", "27 0.11", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.63", "32 0.14", "33 0.04", "34 -0.15", "35 0.28", "36 -0.15", "37 0.16", "4 -0.02", "48 0.37", "5 -0.43", "55 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.81", "8 -0.73", "9 0.05" } }, { 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 { 102, 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 { "12", "1 10 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "1 9 cation", "3 16 17 18 hydrophobe", "5 2 33 34 36 37 rings", "5 4 10 27 30 32 rings", "5 9 20 21 22 23 rings", "6 21 23 25 26 28 29 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 37, 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 } } }