PC-Compounds ::= { { id { id cid 41859 }, 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, o, o, o, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33 }, aid2 { 13, 19, 16, 24, 19, 23, 15, 50, 21, 58, 22, 59, 24, 31, 14, 25, 44, 17, 47, 48, 20, 30, 56, 27, 69, 70, 33, 73, 74, 14, 15, 34, 18, 35, 16, 36, 17, 37, 18, 38, 39, 40, 21, 41, 21, 22, 42, 43, 23, 26, 45, 46, 27, 49, 29, 51, 52, 53, 54, 55, 28, 57, 32, 60, 61, 62, 63, 64, 65, 66, 67, 32, 33, 68, 71, 72 }, 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, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 15, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 13, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 17, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 18, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 3, bottom 21, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 22, bottom 21, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 19, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 23, bottom 20, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 7, bottom 27, below 49, parity any, type tetrahedral }, tetrahedral { center 27, above 11, top 24, bottom 28, below 57, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -7117, 10, -4 }, { 21047, 10, -4 }, { -25914, 10, -4 }, { 12359, 10, -4 }, { -17737, 10, -4 }, { -59586, 10, -4 }, { 41318, 10, -4 }, { -2824, 10, -4 }, { 27269, 10, -4 }, { -47476, 10, -4 }, { 6253, 10, -4 }, { 61263, 10, -4 }, { -3385, 10, -4 }, { -2808, 10, -4 }, { 9919, 10, -4 }, { 2193, 10, -3 }, { 22772, 10, -4 }, { 9301, 10, -4 }, { -21283, 10, -4 }, { -40114, 10, -4 }, { -25052, 10, -4 }, { -45269, 10, -4 }, { -40141, 10, -4 }, { 27257, 10, -4 }, { -7879, 10, -4 }, { -41148, 10, -4 }, { 20394, 10, -4 }, { 22047, 10, -4 }, { -7953, 10, -4 }, { -46733, 10, -4 }, { 4459, 10, -3 }, { 36013, 10, -4 }, { 58686, 10, -4 }, { -10897, 10, -4 }, { -11786, 10, -4 }, { 8853, 10, -4 }, { 31286, 10, -4 }, { 30171, 10, -4 }, { 751, 10, -3 }, { 10042, 10, -4 }, { -26166, 10, -4 }, { -42089, 10, -4 }, { -21625, 10, -4 }, { -8756, 10, -4 }, { -44661, 10, -4 }, { -4296, 10, -3 }, { 36555, 10, -4 }, { 28169, 10, -4 }, { 26487, 10, -4 }, { 20505, 10, -4 }, { -18125, 10, -4 }, { -1736, 10, -4 }, { -44384, 10, -4 }, { -46075, 10, -4 }, { -30378, 10, -4 }, { -5728, 10, -3 }, { 25361, 10, -4 }, { -19974, 10, -4 }, { -6266, 10, -3 }, { 1508, 10, -3 }, { 19851, 10, -4 }, { 2144, 10, -4 }, { -14358, 10, -4 }, { -11755, 10, -4 }, { -36559, 10, -4 }, { -50886, 10, -4 }, { -52667, 10, -4 }, { 3912, 10, -3 }, { 528, 10, -3 }, { 2111, 10, -4 }, { 65559, 10, -4 }, { 60956, 10, -4 }, { 70866, 10, -4 }, { 60631, 10, -4 } }, y { { -1238, 10, -4 }, { 2952, 10, -4 }, { 5968, 10, -4 }, { -23729, 10, -4 }, { 2152, 10, -3 }, { 16527, 10, -4 }, { 13652, 10, -4 }, { -37887, 10, -4 }, { -33443, 10, -4 }, { 748, 10, -4 }, { 25585, 10, -4 }, { 4966, 10, -4 }, { -13953, 10, -4 }, { -24239, 10, -4 }, { -12326, 10, -4 }, { -10185, 10, -4 }, { -2043, 10, -3 }, { -21678, 10, -4 }, { 316, 10, -4 }, { 125, 10, -2 }, { 9262, 10, -4 }, { 16708, 10, -4 }, { 7039, 10, -4 }, { 12589, 10, -4 }, { -47219, 10, -4 }, { 31106, 10, -4 }, { 26244, 10, -4 }, { 31424, 10, -4 }, { -61434, 10, -4 }, { -23, 10, -4 }, { 20874, 10, -4 }, { 28987, 10, -4 }, { 18818, 10, -4 }, { -17096, 10, -4 }, { -22821, 10, -4 }, { -376, 10, -3 }, { -11029, 10, -4 }, { -16903, 10, -4 }, { -12247, 10, -4 }, { -2925, 10, -3 }, { -9427, 10, -4 }, { 20943, 10, -4 }, { 4441, 10, -4 }, { -38399, 10, -4 }, { -2909, 10, -4 }, { 10582, 10, -4 }, { -32542, 10, -4 }, { -39955, 10, -4 }, { 9578, 10, -4 }, { -22058, 10, -4 }, { -4459, 10, -3 }, { -47128, 10, -4 }, { 38071, 10, -4 }, { 34399, 10, -4 }, { 3225, 10, -3 }, { 1588, 10, -4 }, { 33322, 10, -4 }, { 26692, 10, -4 }, { 18544, 10, -4 }, { 26473, 10, -4 }, { 42161, 10, -4 }, { -64666, 10, -4 }, { -62302, 10, -4 }, { -68334, 10, -4 }, { -1637, 10, -4 }, { 891, 10, -3 }, { -8574, 10, -4 }, { 34216, 10, -4 }, { 22595, 10, -4 }, { 34876, 10, -4 }, { 2183, 10, -3 }, { 25151, 10, -4 }, { 4079, 10, -4 }, { -92, 10, -3 } }, z { { 2893, 10, -4 }, { 882, 10, -4 }, { 14956, 10, -4 }, { 23982, 10, -4 }, { -8572, 10, -4 }, { 4551, 10, -4 }, { 6572, 10, -4 }, { 2091, 10, -4 }, { -8, 10, -3 }, { -14365, 10, -4 }, { 11515, 10, -4 }, { -12948, 10, -4 }, { 8252, 10, -4 }, { -3202, 10, -4 }, { 15808, 10, -4 }, { 6447, 10, -4 }, { -503, 10, -3 }, { -12377, 10, -4 }, { 2688, 10, -4 }, { -9442, 10, -4 }, { -9209, 10, -4 }, { 4607, 10, -4 }, { 15373, 10, -4 }, { 9385, 10, -4 }, { -7838, 10, -4 }, { 8084, 10, -4 }, { 7952, 10, -4 }, { -6366, 10, -4 }, { -2475, 10, -4 }, { -28849, 10, -4 }, { -4766, 10, -4 }, { -112, 10, -2 }, { -9319, 10, -4 }, { 15649, 10, -4 }, { -9362, 10, -4 }, { 2256, 10, -3 }, { 12171, 10, -4 }, { -12331, 10, -4 }, { -17734, 10, -4 }, { -20271, 10, -4 }, { 132, 10, -3 }, { -16194, 10, -4 }, { -1842, 10, -3 }, { 1037, 10, -3 }, { 14358, 10, -4 }, { 25357, 10, -4 }, { 402, 10, -3 }, { -7867, 10, -4 }, { 19911, 10, -4 }, { 29021, 10, -4 }, { -10737, 10, -4 }, { -16897, 10, -4 }, { 266, 10, -4 }, { 17312, 10, -4 }, { 9533, 10, -4 }, { -11676, 10, -4 }, { 14731, 10, -4 }, { -16496, 10, -4 }, { 13554, 10, -4 }, { -13248, 10, -4 }, { -67, 10, -2 }, { 275, 10, -4 }, { 6367, 10, -4 }, { -10077, 10, -4 }, { -32508, 10, -4 }, { -33635, 10, -4 }, { -32255, 10, -4 }, { -20199, 10, -4 }, { 21207, 10, -4 }, { 10914, 10, -4 }, { -1329, 10, -4 }, { -17971, 10, -4 }, { -16256, 10, -4 }, { -4645, 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 "0000A38300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669308, 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 { 116831, 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 { "10483366 6 18195545718372021006", "11513181 2 18199751345209505676", "12788726 201 17254262939952916304", "13583140 156 17531796957920887043", "14114211 80 18339377317372057013", "14713325 29 18124884718259415326", "14790565 3 18339935809597759712", "15439362 3 18341337704297682780", "15664445 248 17836942104621065286", "17138139 8 17626633310555775831", "19311894 1 18267307715074619732", "21033648 144 18113615656208643789", "21307412 95 17985297182344680710", "22393880 68 17703783730368193313", "22907989 373 17761210316342878589", "23558518 356 17974845387402665400", "23559900 14 17978231552704304251", "238 59 18335685148967769493", "283562 15 17687458379498253330", "38695281 34 18411428297423495532", "474 4 18340202999428250217", "508706 21 18198920286560282334", "6287921 2 18198618844059208909" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61313, 10, -2 }, { 1066, 10, -2 }, { 611, 10, -2 }, { 174, 10, -2 }, { 48, 10, -2 }, { 1013, 10, -2 }, { 29, 10, -2 }, { -1142, 10, -2 }, { 378, 10, -2 }, { 3, 10, -2 }, { 39, 10, -2 }, { -121, 10, -2 }, { -5, 10, -2 }, { -135, 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 { 1251417, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3502, 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, 88, 66, 64, 91, 67, 75, 98, 65, 62, 59, 40, 42, 76, 22, 23, 73, 43, 93, 38, 55, 13, 82, 26, 49, 47, 34, 78, 29, 21, 85, 28, 61, 54, 96, 51, 6, 30, 44, 17, 69, 70, 27, 60, 50, 95, 14, 87, 24, 89, 94, 84, 57, 81, 9, 12, 56, 63, 33, 58, 7, 86, 16, 4, 45, 41, 20, 90, 39, 68, 46, 77, 11, 2, 32, 36, 31, 25, 80, 15, 8, 19, 72, 48, 5, 3, 53, 97, 92, 10, 74, 52, 18, 83, 37, 35, 71, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.56", "10 -0.9", "11 -0.99", "12 -0.99", "13 0.28", "14 0.27", "15 0.28", "16 0.28", "17 0.27", "19 0.56", "2 -0.56", "20 0.27", "21 0.28", "22 0.28", "23 0.28", "24 0.56", "25 0.27", "27 0.27", "28 0.14", "3 -0.56", "30 0.27", "31 -0.06", "32 -0.29", "33 0.41", "4 -0.68", "44 0.36", "47 0.36", "48 0.36", "5 -0.68", "50 0.4", "56 0.36", "58 0.4", "59 0.4", "6 -0.68", "68 0.15", "69 0.36", "7 -0.36", "70 0.36", "73 0.36", "74 0.36", "8 -0.9", "9 -0.99" } }, { 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 { 112, 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 { "23", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 13 14 15 16 17 18 rings", "6 3 19 20 21 22 23 rings", "6 7 24 27 28 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 11, atom-chiral-def 9, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }