PC-Compounds ::= { { id { id cid 23641006 }, 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 }, element { br, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 33, 14, 16, 17, 18, 32, 36, 10, 13, 18, 14, 16, 20, 17, 18, 22, 11, 15, 17, 12, 14, 37, 13, 16, 38, 19, 39, 21, 40, 41, 23, 24, 25, 26, 27, 42, 43, 44, 30, 31, 28, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 32, 56, 32, 57, 33, 58, 34, 59, 35, 35, 60, 61, 62, 63, 64 }, order { single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 39, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -49617, 10, -4 }, { 2771, 10, -4 }, { 39786, 10, -4 }, { -23308, 10, -4 }, { -14339, 10, -4 }, { 33998, 10, -4 }, { -3592, 10, -4 }, { 23123, 10, -4 }, { -23383, 10, -4 }, { -6757, 10, -4 }, { 6455, 10, -4 }, { 17218, 10, -4 }, { 10241, 10, -4 }, { 10058, 10, -4 }, { -11689, 10, -4 }, { 28371, 10, -4 }, { -18723, 10, -4 }, { -14059, 10, -4 }, { 16588, 10, -4 }, { 3072, 10, -3 }, { -17951, 10, -4 }, { -35489, 10, -4 }, { 26151, 10, -4 }, { 12876, 10, -4 }, { 43249, 10, -4 }, { 22007, 10, -4 }, { 34841, 10, -4 }, { 32, 10, -1 }, { 18724, 10, -4 }, { -36469, 10, -4 }, { -46318, 10, -4 }, { 28286, 10, -4 }, { -48277, 10, -4 }, { -58127, 10, -4 }, { -59107, 10, -4 }, { 29742, 10, -4 }, { 7635, 10, -4 }, { 20767, 10, -4 }, { 9804, 10, -4 }, { -19126, 10, -4 }, { -3421, 10, -4 }, { -11703, 10, -4 }, { -1946, 10, -3 }, { -27834, 10, -4 }, { 29143, 10, -4 }, { 572, 10, -3 }, { 50412, 10, -4 }, { 40639, 10, -4 }, { 48572, 10, -4 }, { 13335, 10, -4 }, { 19093, 10, -4 }, { 27856, 10, -4 }, { 26041, 10, -4 }, { 40953, 10, -4 }, { 40703, 10, -4 }, { 3945, 10, -3 }, { 15439, 10, -4 }, { -28065, 10, -4 }, { -46035, 10, -4 }, { -66586, 10, -4 }, { -68386, 10, -4 }, { 35291, 10, -4 }, { 19104, 10, -4 }, { 32264, 10, -4 } }, y { { -39555, 10, -4 }, { 24048, 10, -4 }, { 11433, 10, -4 }, { 24994, 10, -4 }, { -15298, 10, -4 }, { -44995, 10, -4 }, { 5201, 10, -4 }, { 17351, 10, -4 }, { 3352, 10, -4 }, { 18845, 10, -4 }, { 243, 10, -2 }, { 1636, 10, -3 }, { 3198, 10, -4 }, { 21822, 10, -4 }, { 26416, 10, -4 }, { 14828, 10, -4 }, { 16327, 10, -4 }, { -37, 10, -2 }, { -9678, 10, -4 }, { 15261, 10, -4 }, { 39653, 10, -4 }, { -2073, 10, -4 }, { -1609, 10, -3 }, { -15136, 10, -4 }, { 24091, 10, -4 }, { 18987, 10, -4 }, { 526, 10, -4 }, { -27958, 10, -4 }, { -27005, 10, -4 }, { -15745, 10, -4 }, { 6316, 10, -4 }, { -33417, 10, -4 }, { -21028, 10, -4 }, { 1032, 10, -4 }, { -1264, 10, -3 }, { -50023, 10, -4 }, { 35071, 10, -4 }, { 22127, 10, -4 }, { 3047, 10, -4 }, { 2052, 10, -3 }, { 28137, 10, -4 }, { 45497, 10, -4 }, { 45696, 10, -4 }, { 38373, 10, -4 }, { -11916, 10, -4 }, { -10229, 10, -4 }, { 21131, 10, -4 }, { 34589, 10, -4 }, { 23591, 10, -4 }, { 12406, 10, -4 }, { 29553, 10, -4 }, { 17607, 10, -4 }, { -5952, 10, -4 }, { -283, 10, -3 }, { -1258, 10, -4 }, { -32902, 10, -4 }, { -3065, 10, -3 }, { -22426, 10, -4 }, { 16947, 10, -4 }, { 755, 10, -3 }, { -16598, 10, -4 }, { -59283, 10, -4 }, { -52632, 10, -4 }, { -43122, 10, -4 } }, z { { 12572, 10, -4 }, { 18298, 10, -4 }, { -6373, 10, -4 }, { 566, 10, -3 }, { -15677, 10, -4 }, { -338, 10, -4 }, { -1398, 10, -3 }, { 8948, 10, -4 }, { -4053, 10, -4 }, { -10764, 10, -4 }, { -5741, 10, -4 }, { -13638, 10, -4 }, { -18245, 10, -4 }, { 8742, 10, -4 }, { -23178, 10, -4 }, { -357, 10, -3 }, { -1674, 10, -4 }, { -11793, 10, -4 }, { -13466, 10, -4 }, { 2112, 10, -3 }, { -19354, 10, -4 }, { 128, 10, -3 }, { -21342, 10, -4 }, { -1179, 10, -4 }, { 20852, 10, -4 }, { 33162, 10, -4 }, { 22057, 10, -4 }, { -16931, 10, -4 }, { 3233, 10, -4 }, { 3866, 10, -4 }, { 3911, 10, -4 }, { -4643, 10, -4 }, { 9082, 10, -4 }, { 9127, 10, -4 }, { 11712, 10, -4 }, { 12318, 10, -4 }, { -7401, 10, -4 }, { -22252, 10, -4 }, { -29215, 10, -4 }, { -28704, 10, -4 }, { -30181, 10, -4 }, { -12543, 10, -4 }, { -2837, 10, -3 }, { -1484, 10, -3 }, { -30919, 10, -4 }, { 5352, 10, -4 }, { 1313, 10, -3 }, { 19069, 10, -4 }, { 30424, 10, -4 }, { 34418, 10, -4 }, { 33272, 10, -4 }, { 42366, 10, -4 }, { 22627, 10, -4 }, { 13633, 10, -4 }, { 31151, 10, -4 }, { -23105, 10, -4 }, { 12906, 10, -4 }, { 2252, 10, -4 }, { 1729, 10, -4 }, { 11107, 10, -4 }, { 15759, 10, -4 }, { 14151, 10, -4 }, { 12242, 10, -4 }, { 20441, 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 "0168BBAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1447509, 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 { 66675, 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 { "10165383 225 18058177287873325980", "10794284 68 16749034100248445080", "10985338 1 17031058768273970863", "10985338 15 10087350210099200637", "11578080 2 18192430766970264060", "12156800 1 17389086855041264082", "12293681 25 18116693180612211157", "12422481 6 18341314674055301122", "12977781 61 18045193008677927853", "13140716 1 18054224616137262525", "14020679 6 17128156554292316768", "14178342 30 17911516816030309191", "14725015 67 18117560622615700643", "15420108 30 17560510828228114166", "15664445 248 17896053181138731069", "15775530 1 18266440032527640085", "17809404 112 18262219111016397031", "19315092 285 17989198274927461827", "19611394 137 18052245212515592746", "1979834 28 18267872855450910267", "20028762 73 17764596803820416039", "20739085 24 18046068426182433765", "20775530 9 18338806589417212879", "21033648 29 18060145383838350393", "21421861 104 18259990374696471513", "22182313 1 18264475222639605333", "22223350 30 17903068928680316291", "23419403 2 18127117585498544564", "23559900 14 18336555949618789247", "24893989 43 16016111636621776019", "35225 105 17263228242038873344", "5104073 3 18058752259951515955", "5265222 85 18267858553880065048", "6371380 46 17834674895024228689", "6823239 73 18335712636584461979", "7288768 16 16840761823851654616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70252, 10, -2 }, { 985, 10, -2 }, { 559, 10, -2 }, { 253, 10, -2 }, { 1448, 10, -2 }, { 567, 10, -2 }, { 88, 10, -2 }, { 583, 10, -2 }, { 56, 10, -1 }, { -278, 10, -2 }, { -1, 10, -1 }, { -246, 10, -2 }, { -13, 10, -1 }, { 318, 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 { 1539715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3912, 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, 7, 14, 11, 3, 10, 13, 5, 2, 12, 4, 8, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "14 0.57", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.57", "20 0.3", "22 0.12", "23 -0.15", "24 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.11", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.57", "45 0.15", "46 0.15", "5 -0.57", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.66", "8 -0.42", "9 -0.24" } }, { 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 { 56, 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 { "13", "1 1 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "4 20 25 26 27 hydrophobe", "5 7 10 11 12 13 rings", "5 7 9 10 17 18 rings", "5 8 11 12 14 16 rings", "6 19 23 24 28 29 32 rings", "6 22 30 31 33 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }