PC-Compounds ::= { { id { id cid 60193770 }, 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, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 40, 42, 42 }, aid2 { 10, 18, 16, 23, 76, 39, 42, 41, 42, 11, 13, 16, 12, 25, 26, 15, 22, 27, 10, 11, 14, 43, 12, 44, 45, 46, 47, 48, 23, 24, 49, 50, 51, 52, 16, 17, 19, 20, 21, 53, 54, 21, 28, 22, 29, 30, 31, 55, 56, 57, 58, 59, 32, 60, 61, 62, 63, 64, 65, 66, 67, 33, 68, 34, 69, 35, 70, 36, 71, 37, 38, 35, 72, 36, 73, 74, 75, 39, 77, 40, 78, 41, 41, 79, 80, 81 }, order { 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, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 24, bottom 23, below 49, 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, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 6622, 10, -4 }, { 40598, 10, -4 }, { 59614, 10, -4 }, { -46237, 10, -4 }, { -68842, 10, -4 }, { 33771, 10, -4 }, { -20117, 10, -4 }, { 24892, 10, -4 }, { 14624, 10, -4 }, { 2163, 10, -4 }, { 24135, 10, -4 }, { -6759, 10, -4 }, { 43806, 10, -4 }, { 1058, 10, -3 }, { 24578, 10, -4 }, { 33544, 10, -4 }, { 1496, 10, -3 }, { -3012, 10, -4 }, { 11831, 10, -4 }, { 9121, 10, -4 }, { 347, 10, -3 }, { 15527, 10, -4 }, { 57894, 10, -4 }, { 41645, 10, -4 }, { -2786, 10, -3 }, { -27115, 10, -4 }, { 34618, 10, -4 }, { 17427, 10, -4 }, { -1017, 10, -4 }, { 1168, 10, -4 }, { 12328, 10, -4 }, { -39102, 10, -4 }, { 14924, 10, -4 }, { -4341, 10, -4 }, { 6838, 10, -4 }, { 2245, 10, -4 }, { -36349, 10, -4 }, { -5229, 10, -3 }, { -46984, 10, -4 }, { -62879, 10, -4 }, { -59891, 10, -4 }, { -60123, 10, -4 }, { 20021, 10, -4 }, { -3088, 10, -4 }, { 17938, 10, -4 }, { 30214, 10, -4 }, { -7479, 10, -4 }, { -2117, 10, -4 }, { 42612, 10, -4 }, { 5483, 10, -4 }, { 19417, 10, -4 }, { 4016, 10, -4 }, { -6852, 10, -4 }, { -11442, 10, -4 }, { 6529, 10, -3 }, { 60177, 10, -4 }, { 45117, 10, -4 }, { 3112, 10, -3 }, { 47303, 10, -4 }, { -2175, 10, -3 }, { -31686, 10, -4 }, { -28516, 10, -4 }, { -369, 10, -2 }, { -21475, 10, -4 }, { 29795, 10, -4 }, { 43275, 10, -4 }, { 38081, 10, -4 }, { 2385, 10, -3 }, { -6254, 10, -4 }, { -5132, 10, -4 }, { 17378, 10, -4 }, { 19323, 10, -4 }, { -12154, 10, -4 }, { 4919, 10, -4 }, { -493, 10, -4 }, { 68724, 10, -4 }, { -26295, 10, -4 }, { -54396, 10, -4 }, { -73061, 10, -4 }, { -61149, 10, -4 }, { -63257, 10, -4 } }, y { { 15171, 10, -4 }, { -1222, 10, -4 }, { 1227, 10, -3 }, { -18642, 10, -4 }, { -10508, 10, -4 }, { 12045, 10, -4 }, { 2923, 10, -3 }, { -16524, 10, -4 }, { 2735, 10, -3 }, { 22394, 10, -4 }, { 15675, 10, -4 }, { 33973, 10, -4 }, { 22133, 10, -4 }, { 34715, 10, -4 }, { -10434, 10, -4 }, { 206, 10, -4 }, { -17094, 10, -4 }, { 5902, 10, -4 }, { -13697, 10, -4 }, { -27193, 10, -4 }, { -2821, 10, -4 }, { -26558, 10, -4 }, { 16513, 10, -4 }, { 27118, 10, -4 }, { 26826, 10, -4 }, { 38819, 10, -4 }, { -13757, 10, -4 }, { -21556, 10, -4 }, { -36822, 10, -4 }, { 78, 10, -4 }, { -3508, 10, -3 }, { 17082, 10, -4 }, { -18572, 10, -4 }, { -45405, 10, -4 }, { -7743, 10, -4 }, { -44529, 10, -4 }, { 3425, 10, -4 }, { 21827, 10, -4 }, { -5109, 10, -4 }, { 12971, 10, -4 }, { -465, 10, -4 }, { -21994, 10, -4 }, { 34519, 10, -4 }, { 15438, 10, -4 }, { 7194, 10, -4 }, { 18265, 10, -4 }, { 42031, 10, -4 }, { 38346, 10, -4 }, { 30519, 10, -4 }, { 44159, 10, -4 }, { 37265, 10, -4 }, { 28523, 10, -4 }, { -408, 10, -4 }, { 11112, 10, -4 }, { 24344, 10, -4 }, { 8074, 10, -4 }, { 20173, 10, -4 }, { 29363, 10, -4 }, { 36385, 10, -4 }, { 22578, 10, -4 }, { 36231, 10, -4 }, { 48531, 10, -4 }, { 35031, 10, -4 }, { 40455, 10, -4 }, { -779, 10, -3 }, { -859, 10, -3 }, { -23251, 10, -4 }, { -30005, 10, -4 }, { -37623, 10, -4 }, { 8481, 10, -4 }, { -34452, 10, -4 }, { -24668, 10, -4 }, { -52828, 10, -4 }, { -538, 10, -3 }, { -51286, 10, -4 }, { 8971, 10, -4 }, { -448, 10, -4 }, { 32464, 10, -4 }, { 16589, 10, -4 }, { -27106, 10, -4 }, { -28841, 10, -4 } }, z { { 6703, 10, -4 }, { 11769, 10, -4 }, { -17843, 10, -4 }, { -2616, 10, -4 }, { -713, 10, -4 }, { -5896, 10, -4 }, { 2902, 10, -4 }, { -14714, 10, -4 }, { -12708, 10, -4 }, { -4852, 10, -4 }, { -16487, 10, -4 }, { -309, 10, -4 }, { -2588, 10, -4 }, { -25556, 10, -4 }, { -2369, 10, -4 }, { 1756, 10, -4 }, { 5106, 10, -4 }, { 11678, 10, -4 }, { 1889, 10, -3 }, { -3131, 10, -4 }, { 22153, 10, -4 }, { -15498, 10, -4 }, { -4369, 10, -4 }, { 11643, 10, -4 }, { -9307, 10, -4 }, { 11498, 10, -4 }, { -25126, 10, -4 }, { 29083, 10, -4 }, { -1258, 10, -4 }, { 35704, 10, -4 }, { -26127, 10, -4 }, { -6989, 10, -4 }, { 42465, 10, -4 }, { -11799, 10, -4 }, { 45773, 10, -4 }, { -2404, 10, -3 }, { -5967, 10, -4 }, { -588, 10, -3 }, { -3853, 10, -4 }, { -3736, 10, -4 }, { -2766, 10, -4 }, { -624, 10, -4 }, { -6423, 10, -4 }, { -11503, 10, -4 }, { -19393, 10, -4 }, { -25242, 10, -4 }, { -7663, 10, -4 }, { 8638, 10, -4 }, { -9559, 10, -4 }, { -23502, 10, -4 }, { -31514, 10, -4 }, { -31762, 10, -4 }, { 361, 10, -3 }, { 16261, 10, -4 }, { -2361, 10, -4 }, { 2186, 10, -4 }, { 19339, 10, -4 }, { 13646, 10, -4 }, { 13161, 10, -4 }, { -17366, 10, -4 }, { -13521, 10, -4 }, { 6611, 10, -4 }, { 14614, 10, -4 }, { 20755, 10, -4 }, { -32897, 10, -4 }, { -20994, 10, -4 }, { -2931, 10, -3 }, { 26695, 10, -4 }, { 8226, 10, -4 }, { 3853, 10, -3 }, { -35707, 10, -4 }, { 50303, 10, -4 }, { -10402, 10, -4 }, { 56199, 10, -4 }, { -32102, 10, -4 }, { -18657, 10, -4 }, { -701, 10, -3 }, { -668, 10, -3 }, { -2876, 10, -4 }, { 9017, 10, -4 }, { -8589, 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 "03967BEA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1311083, 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 { 66219, 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 { "11421498 54 17489594419869557465", "12156800 1 17624380436926185792", "13383661 66 17773342134465494855", "13726171 33 18337393751757577153", "14068700 686 18411132528643793309", "15001296 14 18337674114353413101", "150020 26 17773030853069773423", "15131766 46 14564525326554862724", "15297060 5 18131356327809916355", "16114785 44 14682677904328275489", "17909252 39 18198917928127325365", "19319366 153 17823402963302333363", "20764821 26 16099367215095206717", "21133410 90 16914268552528722786", "22121540 332 16768703138970777202", "23559900 14 18053376605378573159", "25222932 49 17967808393063847427", "3493558 16 15507739283838570055", "57527452 28 17703241709663071484", "6823239 73 18269554940637371631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82005, 10, -2 }, { 1142, 10, -2 }, { 571, 10, -2 }, { 349, 10, -2 }, { 1652, 10, -2 }, { 203, 10, -2 }, { 435, 10, -2 }, { -445, 10, -2 }, { -356, 10, -2 }, { -2, 10, -1 }, { -326, 10, -2 }, { -347, 10, -2 }, { 241, 10, -2 }, { -45, 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 { 1791785, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4461, 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, 37, 54, 6, 12, 26, 43, 41, 51, 49, 17, 20, 24, 19, 10, 15, 16, 8, 9, 30, 48, 38, 11, 45, 36, 3, 23, 4, 18, 42, 33, 47, 14, 50, 31, 21, 13, 5, 53, 27, 55, 35, 52, 2, 34, 44, 28, 7, 46, 22, 29, 40, 32, 25, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.28", "11 0.3", "12 0.27", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "18 0.42", "19 0.05", "2 -0.57", "21 -0.14", "22 -0.15", "23 0.28", "25 0.41", "26 0.27", "27 0.26", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.08", "4 -0.36", "40 -0.15", "41 0.08", "42 0.56", "5 -0.36", "6 -0.66", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.4", "77 0.15", "78 0.15", "79 0.15", "8 0.05" } }, { 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 { 78, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 cation", "5 4 5 39 41 42 rings", "5 8 15 17 20 22 rings", "6 19 21 28 30 33 35 rings", "6 20 22 29 31 34 36 rings", "6 32 37 38 39 40 41 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }