PC-Compound ::= { id { id cid 60190359 }, 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, 67, 68 }, element { s, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 2, 5, 13, 16, 55, 23, 8, 10, 14, 20, 23, 29, 30, 9, 12, 36, 11, 14, 11, 37, 38, 15, 16, 39, 40, 17, 18, 19, 21, 20, 41, 42, 43, 50, 51, 52, 44, 45, 46, 47, 48, 49, 23, 22, 24, 25, 53, 26, 54, 27, 28, 27, 56, 57, 31, 32, 61, 62, 63, 58, 59, 60, 33, 64, 34, 65, 35, 66, 35, 67, 68 }, order { double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 13, bottom 5, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 9, below 36, parity counterclockwise, 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, 65, 66, 67, 68 }, conformers { { x { { 27147, 10, -4 }, { 31595, 10, -4 }, { -2162, 10, -4 }, { 28289, 10, -4 }, { 23707, 10, -4 }, { 417, 10, -3 }, { 9624, 10, -4 }, { 10001, 10, -4 }, { 10746, 10, -4 }, { 30911, 10, -4 }, { 22853, 10, -4 }, { 6208, 10, -4 }, { 41795, 10, -4 }, { 167, 10, -3 }, { 25857, 10, -4 }, { 134, 10, -3 }, { 39592, 10, -4 }, { 54077, 10, -4 }, { 43498, 10, -4 }, { 16157, 10, -4 }, { -11429, 10, -4 }, { -20526, 10, -4 }, { 18451, 10, -4 }, { -14998, 10, -4 }, { -33193, 10, -4 }, { -27666, 10, -4 }, { -36763, 10, -4 }, { -42636, 10, -4 }, { -1876, 10, -4 }, { 11358, 10, -4 }, { -42949, 10, -4 }, { -51425, 10, -4 }, { -52052, 10, -4 }, { -60528, 10, -4 }, { -60842, 10, -4 }, { 2944, 10, -4 }, { 31308, 10, -4 }, { 40967, 10, -4 }, { -2037, 10, -4 }, { 14107, 10, -4 }, { 35247, 10, -4 }, { -7533, 10, -4 }, { 8844, 10, -4 }, { 62905, 10, -4 }, { 53234, 10, -4 }, { 56391, 10, -4 }, { 52296, 10, -4 }, { 34781, 10, -4 }, { 44771, 10, -4 }, { 48112, 10, -4 }, { 30992, 10, -4 }, { 39537, 10, -4 }, { -17832, 10, -4 }, { -8026, 10, -4 }, { -5495, 10, -4 }, { -30441, 10, -4 }, { -46595, 10, -4 }, { 13079, 10, -4 }, { 1988, 10, -3 }, { 2282, 10, -4 }, { -10557, 10, -4 }, { -149, 10, -4 }, { -3892, 10, -4 }, { -36161, 10, -4 }, { -51312, 10, -4 }, { -52295, 10, -4 }, { -67372, 10, -4 }, { -67929, 10, -4 } }, y { { -30681, 10, -4 }, { -30717, 10, -4 }, { -38404, 10, -4 }, { 48454, 10, -4 }, { -15578, 10, -4 }, { 25994, 10, -4 }, { 52745, 10, -4 }, { -11417, 10, -4 }, { 3498, 10, -4 }, { -3543, 10, -4 }, { 804, 10, -3 }, { -18426, 10, -4 }, { -32736, 10, -4 }, { 12695, 10, -4 }, { 21497, 10, -4 }, { -3257, 10, -3 }, { -24921, 10, -4 }, { -27377, 10, -4 }, { -47653, 10, -4 }, { 30022, 10, -4 }, { 9177, 10, -4 }, { 2742, 10, -4 }, { 44371, 10, -4 }, { 12209, 10, -4 }, { -66, 10, -3 }, { 8809, 10, -4 }, { 2373, 10, -4 }, { -7335, 10, -4 }, { 47503, 10, -4 }, { 67196, 10, -4 }, { -21269, 10, -4 }, { 16, 10, -3 }, { -27708, 10, -4 }, { -6278, 10, -4 }, { -20212, 10, -4 }, { -13815, 10, -4 }, { -3268, 10, -4 }, { -2574, 10, -4 }, { -13316, 10, -4 }, { -17998, 10, -4 }, { 25114, 10, -4 }, { -3258, 10, -3 }, { -39122, 10, -4 }, { -27748, 10, -4 }, { -17154, 10, -4 }, { -33584, 10, -4 }, { -49415, 10, -4 }, { -51707, 10, -4 }, { -53506, 10, -4 }, { -27051, 10, -4 }, { -28708, 10, -4 }, { -14032, 10, -4 }, { 452, 10, -4 }, { 17185, 10, -4 }, { -4735, 10, -3 }, { 11161, 10, -4 }, { -211, 10, -4 }, { 70211, 10, -4 }, { 7033, 10, -3 }, { 71974, 10, -4 }, { 47618, 10, -4 }, { 37365, 10, -4 }, { 53884, 10, -4 }, { -27262, 10, -4 }, { 1103, 10, -3 }, { -38557, 10, -4 }, { -443, 10, -4 }, { -25225, 10, -4 } }, z { { -10915, 10, -4 }, { -25239, 10, -4 }, { 22169, 10, -4 }, { 6382, 10, -4 }, { -4872, 10, -4 }, { 4976, 10, -4 }, { -7021, 10, -4 }, { -847, 10, -4 }, { 278, 10, -4 }, { -9634, 10, -4 }, { -4794, 10, -4 }, { 12209, 10, -4 }, { -487, 10, -4 }, { 4992, 10, -4 }, { -5103, 10, -4 }, { 9696, 10, -4 }, { 12501, 10, -4 }, { -7905, 10, -4 }, { 2542, 10, -4 }, { -46, 10, -4 }, { 9895, 10, -4 }, { 1506, 10, -4 }, { 57, 10, -4 }, { 23034, 10, -4 }, { 6253, 10, -4 }, { 27782, 10, -4 }, { 19393, 10, -4 }, { -2441, 10, -4 }, { -14359, 10, -4 }, { -7506, 10, -4 }, { -3005, 10, -4 }, { -10259, 10, -4 }, { -11386, 10, -4 }, { -1864, 10, -3 }, { -19204, 10, -4 }, { -8909, 10, -4 }, { -20584, 10, -4 }, { -5534, 10, -4 }, { 17245, 10, -4 }, { 1975, 10, -3 }, { -9116, 10, -4 }, { 328, 10, -3 }, { 536, 10, -3 }, { -1406, 10, -4 }, { -11543, 10, -4 }, { -16652, 10, -4 }, { 8832, 10, -4 }, { 7816, 10, -4 }, { -6642, 10, -4 }, { 19138, 10, -4 }, { 18062, 10, -4 }, { 12122, 10, -4 }, { -8792, 10, -4 }, { 29734, 10, -4 }, { 20315, 10, -4 }, { 38015, 10, -4 }, { 23256, 10, -4 }, { -17878, 10, -4 }, { -1424, 10, -4 }, { -3709, 10, -4 }, { -7706, 10, -4 }, { -18029, 10, -4 }, { -2302, 10, -3 }, { 3019, 10, -4 }, { -9941, 10, -4 }, { -11827, 10, -4 }, { -24729, 10, -4 }, { -25731, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966E9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1312258, 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 { 45752, 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 { "10290309 65 17472710598802762360", "10319688 77 18339637819964789589", "10622 236 18130781257601704471", "10974685 15 17096366310169073331", "11069576 57 18059851835370623383", "11115154 58 18190732034901708157", "11582403 64 17173182663477543625", "11607047 403 17700949271291493858", "11763715 3 18194419818064342806", "11991303 11 17183353253366676868", "12160290 23 17322686167003822432", "12342043 65 17315670467127975099", "12553582 1 18049464563859764594", "12788726 201 17540249848453813097", "13009979 54 17846507989105946923", "13140716 1 17979378648180184080", "13540713 5 17916882308683781433", "13636023 20 18265030488817002961", "14068700 675 18130777911674214563", "14114206 34 17973755513186006534", "14674994 50 17836933300043947513", "14844126 61 17687753740072181050", "15439362 3 18265050413355516077", "17138139 8 16838530975114974093", "19319366 153 17768805717150731719", "20505436 4 17051674435222808873", "20587220 46 16772666805765811823", "22393880 68 18187634813577908231", "23559900 14 18339626898665068879", "24771293 8 18343863308497995594", "3380486 145 18193573185036483736", "376196 1 17828192530463259537", "4017518 198 17983014755104161916", "4149490 64 18263072387948083339", "4280585 95 18267857298705090195", "4409770 3 17616257983232961172", "44802255 64 17322121473468272748", "463206 1 18263088725618516147", "5223283 242 18335693907165813549", "57527293 21 17840879477762695922", "59025328 239 18411972546984146501", "6058803 2 18059313044888161041", "6677587 24 17254219951979017477", "6691757 9 17409385304918604504", "6695519 79 17477495669423217331", "70251023 43 18409728457010972641", "9981440 41 17690273133296284626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69158, 10, -2 }, { 1082, 10, -2 }, { 833, 10, -2 }, { 201, 10, -2 }, { 1076, 10, -2 }, { 1381, 10, -2 }, { -66, 10, -2 }, { -1453, 10, -2 }, { 535, 10, -2 }, { -921, 10, -2 }, { 218, 10, -2 }, { 184, 10, -2 }, { -73, 10, -2 }, { -137, 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 { 1479254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3881, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 12, 9, 8, 4, 5, 11, 7, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 0.37", "10 0.41", "11 -0.14", "13 0.19", "14 0.31", "15 -0.15", "16 0.28", "2 -0.5", "20 0.4", "22 -0.15", "23 0.54", "24 -0.15", "26 -0.15", "27 -0.15", "29 0.3", "3 -0.68", "30 0.3", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "41 0.15", "5 -0.6", "53 0.15", "54 0.15", "55 0.4", "56 0.15", "57 0.15", "6 -0.62", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.66", "8 0.41", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 86, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "4 13 17 18 19 hydrophobe", "5 5 8 9 10 11 rings", "6 21 22 24 25 26 27 rings", "6 28 31 32 33 34 35 rings", "6 6 9 11 14 15 20 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }