PC-Compounds ::= { { id { id cid 44357301 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 14, 11, 44, 13, 45, 15, 47, 12, 16, 17, 17, 18, 16, 27, 24, 25, 26, 19, 22, 52, 19, 27, 12, 13, 38, 39, 14, 40, 15, 41, 42, 43, 18, 46, 19, 21, 23, 25, 22, 48, 49, 50, 51, 24, 28, 29, 53, 30, 54, 55, 56, 31, 57, 32, 58, 33, 34, 32, 59, 60, 35, 61, 36, 62, 37, 63, 37, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 39, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 40, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 41, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -3962, 10, -3 }, { -45459, 10, -4 }, { -29069, 10, -4 }, { -5576, 10, -3 }, { -18684, 10, -4 }, { 1998, 10, -4 }, { -16205, 10, -4 }, { 31488, 10, -4 }, { 23597, 10, -4 }, { 652, 10, -3 }, { -35245, 10, -4 }, { -33241, 10, -4 }, { -40143, 10, -4 }, { -47276, 10, -4 }, { -48537, 10, -4 }, { -11696, 10, -4 }, { -10035, 10, -4 }, { 1102, 10, -4 }, { 10382, 10, -4 }, { 39204, 10, -4 }, { 44885, 10, -4 }, { 34473, 10, -4 }, { 35661, 10, -4 }, { 30849, 10, -4 }, { 36524, 10, -4 }, { 27441, 10, -4 }, { -6343, 10, -4 }, { 36087, 10, -4 }, { 26423, 10, -4 }, { 12494, 10, -4 }, { 31694, 10, -4 }, { 2694, 10, -3 }, { 5833, 10, -4 }, { 5336, 10, -4 }, { -799, 10, -3 }, { -8485, 10, -4 }, { -15147, 10, -4 }, { -26271, 10, -4 }, { -37809, 10, -4 }, { -46947, 10, -4 }, { -57228, 10, -4 }, { -38738, 10, -4 }, { -53895, 10, -4 }, { -42089, 10, -4 }, { -24692, 10, -4 }, { -13062, 10, -4 }, { -56423, 10, -4 }, { 53029, 10, -4 }, { 49401, 10, -4 }, { 39226, 10, -4 }, { 31147, 10, -4 }, { 25744, 10, -4 }, { 3778, 10, -3 }, { 31632, 10, -4 }, { 32174, 10, -4 }, { -9082, 10, -4 }, { 39738, 10, -4 }, { 22738, 10, -4 }, { 31992, 10, -4 }, { 2358, 10, -3 }, { 11279, 10, -4 }, { 10344, 10, -4 }, { -13179, 10, -4 }, { -14058, 10, -4 }, { -25903, 10, -4 } }, y { { -13074, 10, -4 }, { -12023, 10, -4 }, { 12751, 10, -4 }, { 19187, 10, -4 }, { -2141, 10, -3 }, { -28657, 10, -4 }, { -14573, 10, -4 }, { 16867, 10, -4 }, { -27867, 10, -4 }, { -18466, 10, -4 }, { -7435, 10, -4 }, { -18039, 10, -4 }, { 4783, 10, -4 }, { -1412, 10, -4 }, { 7515, 10, -4 }, { -19632, 10, -4 }, { -26856, 10, -4 }, { -24186, 10, -4 }, { -23472, 10, -4 }, { -3681, 10, -4 }, { -15946, 10, -4 }, { -23771, 10, -4 }, { -2415, 10, -4 }, { 1057, 10, -3 }, { 8335, 10, -4 }, { 30505, 10, -4 }, { -14389, 10, -4 }, { -11095, 10, -4 }, { 15326, 10, -4 }, { 3219, 10, -3 }, { -6475, 10, -4 }, { 6536, 10, -4 }, { 41169, 10, -4 }, { 24771, 10, -4 }, { 4273, 10, -3 }, { 26331, 10, -4 }, { 35311, 10, -4 }, { -5472, 10, -4 }, { -27689, 10, -4 }, { 11072, 10, -4 }, { -4825, 10, -4 }, { 10345, 10, -4 }, { 2284, 10, -4 }, { -19992, 10, -4 }, { 15941, 10, -4 }, { -29296, 10, -4 }, { 24693, 10, -4 }, { -12903, 10, -4 }, { -22487, 10, -4 }, { -32702, 10, -4 }, { -17732, 10, -4 }, { -3217, 10, -3 }, { 11461, 10, -4 }, { 3677, 10, -3 }, { 33769, 10, -4 }, { -10422, 10, -4 }, { -21277, 10, -4 }, { 2544, 10, -3 }, { -1313, 10, -3 }, { 9917, 10, -4 }, { 47017, 10, -4 }, { 17795, 10, -4 }, { 49722, 10, -4 }, { 20568, 10, -4 }, { 36557, 10, -4 } }, z { { 393, 10, -3 }, { -27763, 10, -4 }, { -7389, 10, -4 }, { 9167, 10, -4 }, { -5567, 10, -4 }, { -9653, 10, -4 }, { 17609, 10, -4 }, { 2105, 10, -4 }, { 11737, 10, -4 }, { 25614, 10, -4 }, { -18929, 10, -4 }, { -8008, 10, -4 }, { -11394, 10, -4 }, { 539, 10, -4 }, { 12744, 10, -4 }, { 6032, 10, -4 }, { -14687, 10, -4 }, { 329, 10, -3 }, { 13632, 10, -4 }, { 5411, 10, -4 }, { 12127, 10, -4 }, { 20118, 10, -4 }, { -8313, 10, -4 }, { -10121, 10, -4 }, { 11553, 10, -4 }, { 4762, 10, -4 }, { 2684, 10, -3 }, { -19403, 10, -4 }, { -22516, 10, -4 }, { 5907, 10, -4 }, { -31863, 10, -4 }, { -33372, 10, -4 }, { -2434, 10, -4 }, { 15301, 10, -4 }, { -138, 10, -3 }, { 16356, 10, -4 }, { 8016, 10, -4 }, { -2488, 10, -3 }, { -10525, 10, -4 }, { -17229, 10, -4 }, { -2596, 10, -4 }, { 16731, 10, -4 }, { 20739, 10, -4 }, { -32203, 10, -4 }, { -15465, 10, -4 }, { -24777, 10, -4 }, { 17154, 10, -4 }, { 1882, 10, -3 }, { 4566, 10, -4 }, { 24334, 10, -4 }, { 28644, 10, -4 }, { 2802, 10, -4 }, { 21836, 10, -4 }, { -3202, 10, -4 }, { 14105, 10, -4 }, { 36557, 10, -4 }, { -18413, 10, -4 }, { -23818, 10, -4 }, { -4045, 10, -3 }, { -43142, 10, -4 }, { -9797, 10, -4 }, { 21953, 10, -4 }, { -787, 10, -3 }, { 23683, 10, -4 }, { 8868, 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 "02A4D6B500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859032, 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 { 97124, 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 { "10675989 125 18335692892667794921", "11828532 37 18193540380603583439", "12156800 1 17911520887949430086", "12788726 201 18339372876787167340", "13122387 1 18411696629594857505", "14114206 34 18046944612511491388", "14251757 17 18200039589112436507", "15001296 14 18343023298604846665", "15297060 5 17626369139437687689", "161222 619 15885194061937561971", "18336668 15 17969767606456020866", "20764821 26 18048027764197405656", "21860390 5 18055061327738368508", "238 59 16830937812121952288", "338550 245 18044381521625772089", "3493558 16 17972307430649991499", "35225 105 17907615490987277276", "354706 35 17406544183798547117", "437795 70 17914081736028530788", "463206 1 17831856854826922568", "5081480 168 17411949215340437748", "57527573 199 18191583258606781368" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70808, 10, -2 }, { 912, 10, -2 }, { 501, 10, -2 }, { 292, 10, -2 }, { 708, 10, -2 }, { 421, 10, -2 }, { 144, 10, -2 }, { -94, 10, -2 }, { 196, 10, -2 }, { -24, 10, -2 }, { -145, 10, -2 }, { -147, 10, -2 }, { -122, 10, -2 }, { -176, 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 { 1563974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 376, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 11, 17, 106, 84, 24, 99, 75, 7, 103, 61, 77, 79, 98, 69, 27, 102, 96, 81, 44, 16, 25, 12, 67, 113, 116, 29, 71, 70, 13, 64, 59, 88, 45, 111, 78, 76, 100, 104, 72, 53, 63, 38, 97, 47, 73, 3, 65, 37, 40, 1, 23, 87, 21, 60, 35, 85, 114, 30, 105, 107, 49, 18, 57, 108, 109, 39, 33, 22, 52, 19, 56, 89, 92, 14, 42, 58, 94, 55, 66, 48, 82, 54, 83, 51, 86, 93, 112, 91, 110, 9, 90, 28, 95, 115, 68, 80, 10, 36, 101, 32, 26, 50, 41, 117, 43, 2, 34, 4, 46, 15, 62, 20, 74, 31, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.56", "10 -0.62", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.68", "20 -0.18", "21 0.18", "22 0.37", "24 -0.15", "25 -0.3", "26 0.4", "27 0.47", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "44 0.4", "45 0.4", "46 0.15", "47 0.4", "5 0.05", "52 0.4", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "8 0.05", "9 -0.87" } }, { 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 { "19", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 9 cation", "1 9 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 10 27 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "5 8 20 23 24 25 rings", "6 23 24 28 29 31 32 rings", "6 30 33 34 35 36 37 rings", "6 7 10 16 18 19 27 rings" } } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }