PC-Compounds ::= { { id { id cid 92110 }, 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, 75, 76, 77, 78, 79, 80, 81 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 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, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 67, 3, 4, 5, 8, 4, 6, 10, 32, 33, 7, 11, 34, 12, 14, 35, 9, 16, 20, 13, 36, 37, 13, 15, 21, 17, 38, 39, 12, 40, 41, 42, 43, 44, 45, 18, 23, 24, 19, 22, 46, 19, 47, 48, 18, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 25, 26, 60, 61, 62, 63, 64, 65, 66, 27, 68, 69, 70, 71, 72, 28, 73, 74, 29, 75, 30, 31, 76, 77, 78, 79, 80, 81 }, order { 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, 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, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 5, below 8, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 6, bottom 4, below 10, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 2, top 11, bottom 7, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 12, bottom 14, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 16, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 15, bottom 13, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 22, bottom 19, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 17, bottom 14, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 15, top 25, bottom 26, below 60, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -74697, 10, -4 }, { -17216, 10, -4 }, { -3246, 10, -3 }, { -27436, 10, -4 }, { -10117, 10, -4 }, { -39594, 10, -4 }, { 4942, 10, -4 }, { -8838, 10, -4 }, { 11373, 10, -4 }, { -38603, 10, -4 }, { -17687, 10, -4 }, { -32317, 10, -4 }, { 6222, 10, -4 }, { -54933, 10, -4 }, { 26522, 10, -4 }, { 13506, 10, -4 }, { -53484, 10, -4 }, { -60971, 10, -4 }, { 27722, 10, -4 }, { 6815, 10, -4 }, { 827, 10, -3 }, { 36253, 10, -4 }, { -62132, 10, -4 }, { -57716, 10, -4 }, { 50998, 10, -4 }, { 34013, 10, -4 }, { 55685, 10, -4 }, { 7026, 10, -3 }, { 75986, 10, -4 }, { 90917, 10, -4 }, { 68716, 10, -4 }, { -29178, 10, -4 }, { -28052, 10, -4 }, { -10627, 10, -4 }, { -38901, 10, -4 }, { -13007, 10, -4 }, { -10045, 10, -4 }, { -37108, 10, -4 }, { -3386, 10, -3 }, { -13043, 10, -4 }, { -17331, 10, -4 }, { -3686, 10, -3 }, { -3294, 10, -3 }, { 11633, 10, -4 }, { 805, 10, -3 }, { 28997, 10, -4 }, { 13458, 10, -4 }, { 989, 10, -3 }, { -54985, 10, -4 }, { -57819, 10, -4 }, { -60655, 10, -4 }, { 31824, 10, -4 }, { 34339, 10, -4 }, { 501, 10, -4 }, { 17108, 10, -4 }, { 4256, 10, -4 }, { 1299, 10, -3 }, { -2386, 10, -4 }, { 11627, 10, -4 }, { 34693, 10, -4 }, { -73002, 10, -4 }, { -60031, 10, -4 }, { -59049, 10, -4 }, { -53604, 10, -4 }, { -68481, 10, -4 }, { -53512, 10, -4 }, { -78107, 10, -4 }, { 52783, 10, -4 }, { 57351, 10, -4 }, { 32749, 10, -4 }, { 25515, 10, -4 }, { 42634, 10, -4 }, { 54119, 10, -4 }, { 49805, 10, -4 }, { 76777, 10, -4 }, { 95931, 10, -4 }, { 95125, 10, -4 }, { 93337, 10, -4 }, { 72368, 10, -4 }, { 57927, 10, -4 }, { 70358, 10, -4 } }, y { { -5516, 10, -4 }, { -5363, 10, -4 }, { -4873, 10, -4 }, { -10947, 10, -4 }, { 7534, 10, -4 }, { 8737, 10, -4 }, { 7788, 10, -4 }, { -15616, 10, -4 }, { -5966, 10, -4 }, { -14483, 10, -4 }, { 20232, 10, -4 }, { 19448, 10, -4 }, { -1659, 10, -3 }, { 7283, 10, -4 }, { -2773, 10, -4 }, { 17479, 10, -4 }, { -1637, 10, -3 }, { -3031, 10, -4 }, { 11536, 10, -4 }, { 11906, 10, -4 }, { -10826, 10, -4 }, { -12517, 10, -4 }, { 20814, 10, -4 }, { 306, 10, -3 }, { -8464, 10, -4 }, { -26619, 10, -4 }, { -8112, 10, -4 }, { -4683, 10, -4 }, { 75, 10, -2 }, { 8824, 10, -4 }, { 20608, 10, -4 }, { -5711, 10, -4 }, { -2171, 10, -3 }, { 7393, 10, -4 }, { 12186, 10, -4 }, { -25674, 10, -4 }, { -13455, 10, -4 }, { -10532, 10, -4 }, { -24344, 10, -4 }, { 28986, 10, -4 }, { 21781, 10, -4 }, { 29265, 10, -4 }, { 17454, 10, -4 }, { -16094, 10, -4 }, { -26697, 10, -4 }, { -2352, 10, -4 }, { 27733, 10, -4 }, { 18031, 10, -4 }, { -21654, 10, -4 }, { -22907, 10, -4 }, { 1261, 10, -4 }, { 11671, 10, -4 }, { 17585, 10, -4 }, { 6132, 10, -4 }, { 10886, 10, -4 }, { 22461, 10, -4 }, { -2039, 10, -3 }, { -12495, 10, -4 }, { -3671, 10, -4 }, { -12813, 10, -4 }, { 19773, 10, -4 }, { 24825, 10, -4 }, { 28304, 10, -4 }, { -6787, 10, -4 }, { 2586, 10, -4 }, { 10218, 10, -4 }, { -11669, 10, -4 }, { 1321, 10, -4 }, { -15501, 10, -4 }, { -26679, 10, -4 }, { -31666, 10, -4 }, { -33014, 10, -4 }, { -17845, 10, -4 }, { -933, 10, -4 }, { -1339, 10, -3 }, { -886, 10, -4 }, { 14106, 10, -4 }, { 14472, 10, -4 }, { 2633, 10, -3 }, { 19388, 10, -4 }, { 26528, 10, -4 } }, z { { 6933, 10, -4 }, { -262, 10, -4 }, { 2769, 10, -4 }, { -1005, 10, -3 }, { -516, 10, -3 }, { 2926, 10, -4 }, { -1472, 10, -4 }, { 7518, 10, -4 }, { -5222, 10, -4 }, { 12821, 10, -4 }, { -1047, 10, -4 }, { -5322, 10, -4 }, { 4481, 10, -4 }, { -116, 10, -4 }, { -4026, 10, -4 }, { -9894, 10, -4 }, { 10107, 10, -4 }, { 9926, 10, -4 }, { -9733, 10, -4 }, { 1346, 10, -3 }, { -19701, 10, -4 }, { -10567, 10, -4 }, { 2083, 10, -4 }, { -14707, 10, -4 }, { -8462, 10, -4 }, { -4988, 10, -4 }, { 6153, 10, -4 }, { 7495, 10, -4 }, { 7848, 10, -4 }, { 9331, 10, -4 }, { 6878, 10, -4 }, { -1938, 10, -3 }, { -11298, 10, -4 }, { -16142, 10, -4 }, { 13368, 10, -4 }, { 6165, 10, -4 }, { 18211, 10, -4 }, { 22943, 10, -4 }, { 12548, 10, -4 }, { -5735, 10, -4 }, { 9792, 10, -4 }, { -3616, 10, -4 }, { -1607, 10, -3 }, { 14018, 10, -4 }, { 706, 10, -4 }, { 6636, 10, -4 }, { -6039, 10, -4 }, { -20231, 10, -4 }, { 612, 10, -4 }, { 17779, 10, -4 }, { 20029, 10, -4 }, { -19893, 10, -4 }, { -3437, 10, -4 }, { 20251, 10, -4 }, { 16985, 10, -4 }, { 14947, 10, -4 }, { -22061, 10, -4 }, { -21403, 10, -4 }, { -27274, 10, -4 }, { -21421, 10, -4 }, { 1161, 10, -4 }, { 1206, 10, -3 }, { -5284, 10, -4 }, { -17056, 10, -4 }, { -16717, 10, -4 }, { -21843, 10, -4 }, { 13647, 10, -4 }, { -13089, 10, -4 }, { -14019, 10, -4 }, { 5885, 10, -4 }, { -9592, 10, -4 }, { -7249, 10, -4 }, { 10939, 10, -4 }, { 11958, 10, -4 }, { 8153, 10, -4 }, { 10039, 10, -4 }, { 711, 10, -4 }, { 18394, 10, -4 }, { -1714, 10, -4 }, { 5641, 10, -4 }, { 1594, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000167CE00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1202912, 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 { 50859, 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 { "10 15 18412543219815890362", "106641 1 17989488545659129627", "10670039 82 8646500617365255262", "10835480 77 18340764832426898060", "10906281 52 18334871528096732198", "10930396 42 17677034838154255136", "11315181 36 17988923358502500857", "11719270 70 18408045117794456446", "12236239 1 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226 17561087990966536052", "350125 39 18334299751299968757", "4093350 32 17131839737961818580", "4169191 19 18202284705936339272", "4339292 15 17095808823978035387", "4340502 62 18261111855620458882", "5104073 3 18266463109708291522", "59682541 35 18341048601437890906", "59755656 520 15647060382574761723", "6086070 43 16878207762915562455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6321, 10, -1 }, { 2057, 10, -2 }, { 224, 10, -2 }, { 132, 10, -2 }, { 2208, 10, -2 }, { 11, 10, -2 }, { -2, 10, -1 }, { 456, 10, -2 }, { 724, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -2, 10, -1 }, { 158, 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 { 1328786, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3584, 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 { 8, 11, 5, 6, 10, 13, 3, 15, 4, 7, 14, 9, 12, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 0.09", "18 0.28", "2 -0.19", "27 0.14", "28 -0.29", "29 -0.28", "3 -0.19", "30 0.14", "31 0.14", "32 0.1", "33 0.1", "4 -0.2", "5 0.09", "6 0.09", "67 0.4", "75 0.15", "8 0.09" } }, { 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 { 64, 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 { "10", "1 1 acceptor", "1 1 donor", "1 26 hydrophobe", "3 14 23 24 hydrophobe", "3 29 30 31 hydrophobe", "4 22 25 27 28 hydrophobe", "5 7 9 15 16 19 rings", "6 2 5 7 8 9 13 rings", "6 3 6 10 14 17 18 rings", "7 2 3 4 5 6 11 12 rings" } } }, count { heavy-atom 31, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }