PC-Compounds ::= { { id { id cid 3229317 }, 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 }, element { o, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 18, 29, 8, 11, 12, 5, 9, 10, 6, 10, 6, 20, 25, 10, 13, 31, 14, 15, 16, 17, 32, 33, 18, 34, 35, 19, 20, 36, 37, 38, 39, 40, 41, 42, 43, 44, 21, 22, 23, 24, 45, 46, 27, 47, 28, 48, 26, 49, 25, 50, 51, 29, 52, 30, 53, 30, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 13, below 31, parity any, 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 }, conformers { { x { { -4279, 10, -4 }, { 9075, 10, -4 }, { -23532, 10, -4 }, { -4834, 10, -4 }, { -26212, 10, -4 }, { -14521, 10, -4 }, { -8082, 10, -4 }, { -5006, 10, -4 }, { -34427, 10, -4 }, { -1085, 10, -3 }, { 17598, 10, -4 }, { 9719, 10, -4 }, { -627, 10, -3 }, { -36445, 10, -4 }, { -30764, 10, -4 }, { -48132, 10, -4 }, { 32039, 10, -4 }, { 91, 10, -3 }, { -6684, 10, -4 }, { -6953, 10, -4 }, { 40261, 10, -4 }, { 36926, 10, -4 }, { -2833, 10, -4 }, { -7842, 10, -4 }, { -8498, 10, -4 }, { -11205, 10, -4 }, { 53638, 10, -4 }, { 50305, 10, -4 }, { -11766, 10, -4 }, { 58662, 10, -4 }, { -10529, 10, -4 }, { 17457, 10, -4 }, { 15121, 10, -4 }, { 19725, 10, -4 }, { 7654, 10, -4 }, { -46592, 10, -4 }, { -29967, 10, -4 }, { -35259, 10, -4 }, { -25241, 10, -4 }, { -39897, 10, -4 }, { -2607, 10, -3 }, { -55897, 10, -4 }, { -51521, 10, -4 }, { -4755, 10, -3 }, { -6031, 10, -4 }, { -6615, 10, -4 }, { 36457, 10, -4 }, { 30581, 10, -4 }, { -2, 10, -3 }, { -8186, 10, -4 }, { -9395, 10, -4 }, { -16196, 10, -4 }, { 60144, 10, -4 }, { 54223, 10, -4 }, { -16783, 10, -4 }, { 69079, 10, -4 } }, y { { 34192, 10, -4 }, { 823, 10, -4 }, { 3003, 10, -4 }, { 112, 10, -4 }, { 5677, 10, -4 }, { 3871, 10, -4 }, { -35479, 10, -4 }, { -3869, 10, -4 }, { 3945, 10, -4 }, { -348, 10, -4 }, { -6776, 10, -4 }, { 15064, 10, -4 }, { -18836, 10, -4 }, { -9787, 10, -4 }, { 14517, 10, -4 }, { 8096, 10, -4 }, { -2675, 10, -4 }, { 23009, 10, -4 }, { -27978, 10, -4 }, { -22537, 10, -4 }, { -9122, 10, -4 }, { 7494, 10, -4 }, { 21024, 10, -4 }, { -41397, 10, -4 }, { -44596, 10, -4 }, { 32002, 10, -4 }, { -5324, 10, -4 }, { 11291, 10, -4 }, { 39722, 10, -4 }, { 4883, 10, -4 }, { 762, 10, -4 }, { -17464, 10, -4 }, { -6199, 10, -4 }, { 1893, 10, -3 }, { 17782, 10, -4 }, { -10606, 10, -4 }, { -11304, 10, -4 }, { -18068, 10, -4 }, { 10545, 10, -4 }, { 18474, 10, -4 }, { 22977, 10, -4 }, { 8663, 10, -4 }, { 903, 10, -4 }, { 17931, 10, -4 }, { -25445, 10, -4 }, { -15431, 10, -4 }, { -17065, 10, -4 }, { 12491, 10, -4 }, { 12904, 10, -4 }, { -49114, 10, -4 }, { -54919, 10, -4 }, { 34037, 10, -4 }, { -1031, 10, -3 }, { 19219, 10, -4 }, { 48947, 10, -4 }, { 7837, 10, -4 } }, z { { -4338, 10, -4 }, { -3198, 10, -4 }, { 13293, 10, -4 }, { 22883, 10, -4 }, { 25892, 10, -4 }, { 31914, 10, -4 }, { -22105, 10, -4 }, { -182, 10, -3 }, { 3188, 10, -4 }, { 11221, 10, -4 }, { 5785, 10, -4 }, { -396, 10, -4 }, { -5317, 10, -4 }, { -3595, 10, -4 }, { -7466, 10, -4 }, { 9088, 10, -4 }, { 4625, 10, -4 }, { -9667, 10, -4 }, { 4785, 10, -4 }, { -18365, 10, -4 }, { -4509, 10, -4 }, { 12708, 10, -4 }, { -22494, 10, -4 }, { 1333, 10, -4 }, { -12132, 10, -4 }, { -25609, 10, -4 }, { -5585, 10, -4 }, { 11633, 10, -4 }, { -1424, 10, -3 }, { 2486, 10, -4 }, { -9814, 10, -4 }, { 337, 10, -3 }, { 16403, 10, -4 }, { -2662, 10, -4 }, { 10022, 10, -4 }, { -7702, 10, -4 }, { -12199, 10, -4 }, { 3472, 10, -4 }, { -15907, 10, -4 }, { -12119, 10, -4 }, { -2538, 10, -4 }, { 1371, 10, -4 }, { 16637, 10, -4 }, { 13901, 10, -4 }, { 15298, 10, -4 }, { -26545, 10, -4 }, { -10872, 10, -4 }, { 19973, 10, -4 }, { -29044, 10, -4 }, { 8939, 10, -4 }, { -15349, 10, -4 }, { -34971, 10, -4 }, { -12711, 10, -4 }, { 17938, 10, -4 }, { -11707, 10, -4 }, { 1652, 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 "0031468500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1068065, 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 { 45673, 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 { "10006869 2 17751621183279261681", "10906281 52 17897185532524288693", "11014199 57 17904758130881346878", "11115154 58 17268602693736858255", "11578080 2 17548160834462706253", "12422481 6 17972617501693318345", "12788726 201 18116685535607385734", "12969540 114 18263908995319720588", "14068700 675 17695334168455910606", "14840074 17 18335150794890741740", "15775530 1 17542795204912969431", "15849732 13 18336829783569196191", "18603816 31 16630241387057680430", "20197701 30 18273495658920164003", "20600515 1 18271251641428645596", "21033648 29 18271798012819367472", "2260408 40 17980796795242266209", "229495 10 17768796577771724285", "23419403 2 16969174452310226080", "23559900 14 17489300941181954234", "238 59 17693920918098735806", "25222932 49 15667384021206010434", "25265897 201 17698480859091576356", "3380486 145 18118123803927682648", "376196 1 17465076268712480172", "44802255 64 18335704927724970526", "469060 322 18188775092349482034", "5080951 261 17985516015044445738", "57527452 28 18060135449546885455", "57527585 103 14442384156388538013", "6992083 37 18338525260242094960", "9925002 15 18122058968901196445", "9981440 41 17905020596543737104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58163, 10, -2 }, { 801, 10, -2 }, { 476, 10, -2 }, { 232, 10, -2 }, { 1218, 10, -2 }, { 226, 10, -2 }, { -6, 10, -1 }, { -176, 10, -2 }, { -254, 10, -2 }, { -32, 10, -1 }, { 396, 10, -2 }, { -152, 10, -2 }, { -56, 10, -2 }, { 33, 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 { 1266337, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 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, 11, 19, 16, 20, 13, 21, 7, 17, 6, 12, 18, 10, 5, 15, 4, 9, 14, 8, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.28", "10 0.01", "11 0.41", "12 0.45", "13 -0.14", "17 -0.14", "18 -0.04", "19 -0.15", "2 -0.81", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 0.31", "30 -0.15", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "7 -0.62", "8 0.59", "9 0.26" } }, { 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 { 8, 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 { "9", "1 1 acceptor", "1 2 cation", "1 7 acceptor", "3 3 4 10 cation", "4 9 14 15 16 hydrophobe", "5 1 18 23 26 29 rings", "5 3 4 5 6 10 rings", "6 17 21 22 27 28 30 rings", "6 7 13 19 20 24 25 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }