PC-Compounds ::= { { id { id cid 53383603 }, 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, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 22, 14, 15, 19, 9, 14, 17, 19, 25, 55, 8, 9, 10, 15, 11, 35, 36, 13, 12, 37, 38, 14, 16, 39, 13, 40, 41, 42, 19, 43, 44, 18, 45, 46, 20, 47, 48, 21, 49, 50, 23, 51, 52, 26, 53, 54, 24, 56, 57, 27, 58, 59, 28, 60, 61, 62, 63, 64, 29, 65, 66, 30, 31, 67, 68, 69, 32, 70, 33, 71, 34, 72, 34, 73, 74 }, order { single, single, double, double, double, single, single, single, single, 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, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 16, bottom 14, below 39, 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, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 30952, 10, -4 }, { 964, 10, -4 }, { 23848, 10, -4 }, { -12728, 10, -4 }, { 20964, 10, -4 }, { -18778, 10, -4 }, { 34521, 10, -4 }, { 28176, 10, -4 }, { 32537, 10, -4 }, { 49841, 10, -4 }, { 13625, 10, -4 }, { 54515, 10, -4 }, { 43448, 10, -4 }, { 11321, 10, -4 }, { 29085, 10, -4 }, { 3671, 10, -4 }, { 19049, 10, -4 }, { 11719, 10, -4 }, { -9984, 10, -4 }, { -2323, 10, -4 }, { -10094, 10, -4 }, { 26226, 10, -4 }, { -23897, 10, -4 }, { -23538, 10, -4 }, { -32527, 10, -4 }, { 29017, 10, -4 }, { -14145, 10, -4 }, { -41711, 10, -4 }, { -13994, 10, -4 }, { -47628, 10, -4 }, { -44327, 10, -4 }, { -56163, 10, -4 }, { -52862, 10, -4 }, { -5878, 10, -3 }, { 28867, 10, -4 }, { 33758, 10, -4 }, { 5356, 10, -3 }, { 54054, 10, -4 }, { 11414, 10, -4 }, { 55447, 10, -4 }, { 641, 10, -2 }, { 44812, 10, -4 }, { 716, 10, -3 }, { 2421, 10, -4 }, { 13119, 10, -4 }, { 28532, 10, -4 }, { 10952, 10, -4 }, { 17539, 10, -4 }, { -1434, 10, -4 }, { -8123, 10, -4 }, { -3964, 10, -4 }, { -11518, 10, -4 }, { 15445, 10, -4 }, { 31394, 10, -4 }, { -15564, 10, -4 }, { -28364, 10, -4 }, { -30467, 10, -4 }, { -20647, 10, -4 }, { -33651, 10, -4 }, { -33269, 10, -4 }, { -35365, 10, -4 }, { 24055, 10, -4 }, { 39745, 10, -4 }, { 2552, 10, -3 }, { -17236, 10, -4 }, { -3861, 10, -4 }, { -7295, 10, -4 }, { -10479, 10, -4 }, { -23996, 10, -4 }, { -45638, 10, -4 }, { -39808, 10, -4 }, { -60752, 10, -4 }, { -54896, 10, -4 }, { -65413, 10, -4 } }, y { { 22774, 10, -4 }, { -1319, 10, -3 }, { 2251, 10, -4 }, { 10782, 10, -4 }, { -16136, 10, -4 }, { 21957, 10, -4 }, { 4072, 10, -4 }, { 11013, 10, -4 }, { -10727, 10, -4 }, { 5222, 10, -4 }, { 6643, 10, -4 }, { -7903, 10, -4 }, { -17305, 10, -4 }, { -8452, 10, -4 }, { 9285, 10, -4 }, { 13878, 10, -4 }, { -30639, 10, -4 }, { -34971, 10, -4 }, { 15201, 10, -4 }, { -28931, 10, -4 }, { -33613, 10, -4 }, { 29057, 10, -4 }, { -27286, 10, -4 }, { -12018, 10, -4 }, { 24636, 10, -4 }, { 43914, 10, -4 }, { -7334, 10, -4 }, { 13593, 10, -4 }, { 7824, 10, -4 }, { 14024, 10, -4 }, { 2902, 10, -4 }, { 3764, 10, -4 }, { -7359, 10, -4 }, { -6928, 10, -4 }, { 21936, 10, -4 }, { 8278, 10, -4 }, { 13842, 10, -4 }, { 5977, 10, -4 }, { 9168, 10, -4 }, { -7054, 10, -4 }, { -11101, 10, -4 }, { -27998, 10, -4 }, { 24051, 10, -4 }, { 8609, 10, -4 }, { -33781, 10, -4 }, { -35989, 10, -4 }, { -45909, 10, -4 }, { -32117, 10, -4 }, { -18046, 10, -4 }, { -3145, 10, -3 }, { -32187, 10, -4 }, { -44472, 10, -4 }, { 2736, 10, -3 }, { 24775, 10, -4 }, { 25094, 10, -4 }, { -31386, 10, -4 }, { -3018, 10, -3 }, { -7627, 10, -4 }, { -8505, 10, -4 }, { 26153, 10, -4 }, { 34102, 10, -4 }, { 48295, 10, -4 }, { 4576, 10, -3 }, { 49043, 10, -4 }, { -11655, 10, -4 }, { -10561, 10, -4 }, { 10955, 10, -4 }, { 12424, 10, -4 }, { 11699, 10, -4 }, { 2228, 10, -3 }, { 2442, 10, -4 }, { 4088, 10, -4 }, { -15686, 10, -4 }, { -14924, 10, -4 } }, z { { -9156, 10, -4 }, { 22245, 10, -4 }, { -17026, 10, -4 }, { 27039, 10, -4 }, { 10775, 10, -4 }, { 7581, 10, -4 }, { 4594, 10, -4 }, { 16516, 10, -4 }, { 5464, 10, -4 }, { 4065, 10, -4 }, { 18599, 10, -4 }, { -2336, 10, -4 }, { 1241, 10, -4 }, { 17431, 10, -4 }, { -8494, 10, -4 }, { 9524, 10, -4 }, { 10092, 10, -4 }, { -2572, 10, -4 }, { 15915, 10, -4 }, { -3582, 10, -4 }, { -1593, 10, -3 }, { -21114, 10, -4 }, { -17962, 10, -4 }, { -18844, 10, -4 }, { 11126, 10, -4 }, { -20313, 10, -4 }, { -29967, 10, -4 }, { 6757, 10, -4 }, { -31111, 10, -4 }, { -5867, 10, -4 }, { 15324, 10, -4 }, { -9924, 10, -4 }, { 11268, 10, -4 }, { -1356, 10, -4 }, { 15827, 10, -4 }, { 2559, 10, -3 }, { -158, 10, -3 }, { 14183, 10, -4 }, { 29066, 10, -4 }, { -13211, 10, -4 }, { 1849, 10, -4 }, { 713, 10, -4 }, { 7373, 10, -4 }, { -5, 10, -4 }, { 1878, 10, -3 }, { 1114, 10, -3 }, { -2635, 10, -4 }, { -11417, 10, -4 }, { -4032, 10, -4 }, { 5371, 10, -4 }, { -24905, 10, -4 }, { -15136, 10, -4 }, { -22104, 10, -4 }, { -29774, 10, -4 }, { -1532, 10, -4 }, { -27101, 10, -4 }, { -9673, 10, -4 }, { -9236, 10, -4 }, { -21068, 10, -4 }, { 2196, 10, -3 }, { 6388, 10, -4 }, { -1159, 10, -3 }, { -19128, 10, -4 }, { -29315, 10, -4 }, { -39554, 10, -4 }, { -2807, 10, -3 }, { -39181, 10, -4 }, { -21828, 10, -4 }, { -33297, 10, -4 }, { -12648, 10, -4 }, { 25194, 10, -4 }, { -19762, 10, -4 }, { 17936, 10, -4 }, { -452, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E91B300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594743, 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 { 50846, 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 { "11479125 193 17823973652892895725", "12156800 1 17908742670799759375", "12467345 10 18410575067631019823", "12608794 3 17460295863001171504", "12788726 201 17131833140327757689", "14289585 56 18115589215066588172", "15721738 202 17751640090548361331", "161222 619 15503784237286429141", "18681886 176 18408887339227121904", "19319366 153 18412256255249113507", "20764821 26 18057306482963411195", "21860390 5 17750250139787601500", "22121540 332 16370720461628459972", "3052486 1 18129371756271145043", "338550 245 18342176652469285622", "3493558 16 16231700599124264651", "469060 322 17823115969535487191", "6669772 16 18056752350678732264", "9896288 288 16839944504997989962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66626, 10, -2 }, { 1097, 10, -2 }, { 413, 10, -2 }, { 28, 10, -1 }, { 768, 10, -2 }, { 27, 10, -2 }, { -121, 10, -2 }, { -196, 10, -2 }, { 34, 10, -2 }, { -206, 10, -2 }, { -197, 10, -2 }, { 76, 10, -2 }, { -81, 10, -2 }, { -273, 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 { 1379948, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 97, 80, 91, 46, 53, 82, 19, 14, 60, 35, 95, 69, 65, 56, 99, 30, 47, 84, 29, 92, 38, 54, 39, 101, 76, 55, 40, 27, 31, 20, 102, 59, 81, 21, 96, 48, 62, 34, 87, 70, 61, 4, 68, 100, 78, 11, 57, 98, 71, 33, 23, 16, 64, 66, 12, 6, 89, 93, 10, 45, 2, 51, 50, 37, 63, 75, 72, 7, 13, 17, 32, 79, 24, 8, 49, 44, 77, 86, 28, 43, 67, 26, 41, 85, 36, 15, 1, 83, 18, 74, 5, 42, 90, 52, 25, 88, 9, 94, 73, 58, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.43", "11 0.06", "12 0.14", "13 -0.29", "14 0.57", "15 0.66", "16 0.06", "17 0.3", "19 0.57", "2 -0.57", "22 0.28", "25 0.44", "28 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.57", "42 0.15", "5 -0.47", "55 0.37", "6 -0.73", "7 0.2", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "9 -0.03" } }, { 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 { 16, 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 { "10", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 18 20 21 hydrophobe", "3 23 24 27 hydrophobe", "5 7 9 10 12 13 rings", "6 28 30 31 32 33 34 rings", "6 5 7 8 9 11 14 rings" } } }, count { heavy-atom 34, 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 4 } } }