PC-Compounds ::= { { id { id cid 648469 }, 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 }, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 18, 13, 21, 23, 24, 23, 8, 9, 11, 7, 8, 11, 10, 13, 26, 27, 12, 28, 29, 14, 15, 16, 19, 30, 20, 31, 17, 32, 21, 35, 23, 33, 34, 22, 36, 22, 37, 38, 39, 25, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 23218, 10, -4 }, { 5395, 10, -4 }, { 54656, 10, -4 }, { 52983, 10, -4 }, { -3977, 10, -4 }, { -10086, 10, -4 }, { 3709, 10, -4 }, { -14105, 10, -4 }, { -4742, 10, -4 }, { -28572, 10, -4 }, { 7177, 10, -4 }, { -3833, 10, -3 }, { -5204, 10, -4 }, { -4304, 10, -3 }, { -4275, 10, -3 }, { -14361, 10, -4 }, { -9065, 10, -4 }, { 33082, 10, -4 }, { -52169, 10, -4 }, { -51879, 10, -4 }, { 2962, 10, -4 }, { -56588, 10, -4 }, { 47857, 10, -4 }, { 6893, 10, -3 }, { 749, 10, -2 }, { -13635, 10, -4 }, { 386, 10, -3 }, { -3049, 10, -3 }, { -30282, 10, -4 }, { -39664, 10, -4 }, { -39146, 10, -4 }, { -23699, 10, -4 }, { 30829, 10, -4 }, { 30593, 10, -4 }, { -13465, 10, -4 }, { -5583, 10, -3 }, { -55317, 10, -4 }, { 10566, 10, -4 }, { -63692, 10, -4 }, { 72055, 10, -4 }, { 72322, 10, -4 }, { 71715, 10, -4 }, { 71452, 10, -4 }, { 85826, 10, -4 } }, y { { -432, 10, -3 }, { -29845, 10, -4 }, { 17277, 10, -4 }, { -3453, 10, -4 }, { -5528, 10, -4 }, { 13489, 10, -4 }, { 12937, 10, -4 }, { 2446, 10, -4 }, { -1856, 10, -3 }, { -1569, 10, -4 }, { 1469, 10, -4 }, { 8672, 10, -4 }, { -29425, 10, -4 }, { 8281, 10, -4 }, { 18638, 10, -4 }, { -39005, 10, -4 }, { -46173, 10, -4 }, { 9407, 10, -4 }, { 17857, 10, -4 }, { 28212, 10, -4 }, { -40215, 10, -4 }, { 27822, 10, -4 }, { 6601, 10, -4 }, { 16234, 10, -4 }, { 28751, 10, -4 }, { -18927, 10, -4 }, { -19956, 10, -4 }, { -11069, 10, -4 }, { -3488, 10, -4 }, { 58, 10, -3 }, { 19068, 10, -4 }, { -40783, 10, -4 }, { 18505, 10, -4 }, { 10804, 10, -4 }, { -54621, 10, -4 }, { 17557, 10, -4 }, { 35976, 10, -4 }, { -42059, 10, -4 }, { 35279, 10, -4 }, { 7464, 10, -4 }, { 15165, 10, -4 }, { 37629, 10, -4 }, { 30055, 10, -4 }, { 28289, 10, -4 } }, z { { 7205, 10, -4 }, { -4277, 10, -4 }, { -3541, 10, -4 }, { 6378, 10, -4 }, { 8171, 10, -4 }, { -763, 10, -4 }, { -701, 10, -4 }, { 4532, 10, -4 }, { 14358, 10, -4 }, { 6634, 10, -4 }, { 4691, 10, -4 }, { 1906, 10, -4 }, { 3974, 10, -4 }, { -11219, 10, -4 }, { 10608, 10, -4 }, { 1285, 10, -4 }, { -9709, 10, -4 }, { 548, 10, -4 }, { -15641, 10, -4 }, { 6185, 10, -4 }, { -12717, 10, -4 }, { -6941, 10, -4 }, { 1665, 10, -4 }, { -328, 10, -3 }, { -9351, 10, -4 }, { 2073, 10, -3 }, { 20979, 10, -4 }, { 1485, 10, -4 }, { 17306, 10, -4 }, { -18104, 10, -4 }, { 20852, 10, -4 }, { 6418, 10, -4 }, { 6199, 10, -4 }, { -10017, 10, -4 }, { -14807, 10, -4 }, { -25861, 10, -4 }, { 12957, 10, -4 }, { -20165, 10, -4 }, { -10384, 10, -4 }, { -9057, 10, -4 }, { 7083, 10, -4 }, { -3788, 10, -4 }, { -19661, 10, -4 }, { -9311, 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 "0009E51500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 350599, 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 { 381, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 18408047307974550517", "10411042 1 17546731911707786050", "105312 117 18410017658222424870", "11297750 10 17554886946437349042", "12293681 160 17918275324695339329", "12597179 24 18202006525426352742", "12788726 201 18120078744023108819", "12895836 83 18409729595061482664", "12895837 130 18043540615080970420", "13257819 101 17314213502446325325", "13540713 5 18115849937178491298", "13690498 29 17910118241735127054", "13757389 114 18338804514879482756", "13911987 19 18411976949489343401", "14251764 30 9223225239458067428", "14790565 3 18411418367174758024", "15439362 3 18267306421851522847", "15664445 248 17338445475865772207", "167882 2 18339644412967039802", "17539 30 18054782059758240806", "17980427 23 17603873316580929197", "1813 80 17193474842432352479", "19427546 20 18192997247702475278", "20554085 129 17986649533252217897", "21033648 29 14851876994666716685", "21781055 127 17986957354471003832", "22182313 1 18267891456643480859", "38695281 34 18339358574424343031", "4015057 19 16343421825419697520", "4409770 3 18268993270537108243", "504843 32 18333730247453586275", "6327066 14 18334855017451473908", "6669772 16 18271813380101511102", "6898599 12 18265901439908487772" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48579, 10, -2 }, { 1492, 10, -2 }, { 537, 10, -2 }, { 119, 10, -2 }, { 2194, 10, -2 }, { 761, 10, -2 }, { 15, 10, -2 }, { -237, 10, -1 }, { 398, 10, -2 }, { -184, 10, -2 }, { 192, 10, -2 }, { -81, 10, -2 }, { 15, 10, -2 }, { -65, 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 { 1020354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2766, 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 { 1, 116, 179, 187, 112, 35, 177, 191, 172, 69, 108, 24, 176, 143, 134, 70, 110, 169, 181, 148, 8, 82, 76, 139, 94, 121, 25, 173, 186, 122, 125, 160, 158, 14, 41, 174, 118, 59, 171, 180, 45, 99, 9, 80, 178, 145, 103, 138, 151, 175, 155, 168, 144, 101, 162, 119, 100, 190, 185, 15, 127, 123, 66, 4, 61, 11, 74, 184, 26, 56, 167, 131, 78, 188, 132, 57, 23, 36, 27, 111, 84, 161, 42, 189, 40, 85, 170, 183, 106, 126, 60, 29, 182, 156, 128, 33, 12, 90, 135, 87, 6, 166, 83, 63, 120, 48, 28, 142, 109, 67, 150, 165, 153, 97, 95, 86, 133, 17, 22, 21, 164, 62, 157, 3, 115, 65, 34, 124, 102, 136, 38, 5, 55, 89, 54, 72, 71, 2, 152, 91, 96, 37, 30, 68, 147, 114, 149, 141, 105, 7, 47, 79, 16, 129, 104, 113, 31, 18, 50, 39, 20, 75, 130, 98, 77, 13, 43, 146, 46, 53, 93, 51, 58, 140, 117, 64, 73, 52, 88, 49, 19, 44, 159, 81, 32, 107, 154, 10, 137, 163, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.29", "10 0.32", "11 0.24", "12 -0.14", "13 -0.04", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.29", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.01", "22 -0.15", "23 0.66", "24 0.28", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.05", "6 -0.34", "7 -0.34", "8 0.01", "9 0.44" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 4 acceptor", "3 5 6 8 cation", "3 5 7 11 cation", "5 2 13 16 17 21 rings", "5 5 6 7 8 11 rings", "6 12 14 15 19 20 22 rings" } } }, count { heavy-atom 25, 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 1 } } }