PC-Compounds ::= { { id { id cid 24025169 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 7, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 21, 25, 24, 26, 23, 47, 12, 13, 14, 7, 17, 20, 8, 17, 8, 10, 11, 15, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 16, 17, 36, 37, 38, 39, 18, 19, 21, 40, 22, 41, 24, 42, 43, 23, 23, 44, 45, 46, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 16, bottom 17, below 36, 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 }, conformers { { x { { 32762, 10, -4 }, { 2342, 10, -3 }, { 34376, 10, -4 }, { -18766, 10, -4 }, { -914, 10, -4 }, { -4268, 10, -4 }, { -31, 10, -4 }, { -2094, 10, -4 }, { -45409, 10, -4 }, { -42878, 10, -4 }, { -34616, 10, -4 }, { -28569, 10, -4 }, { -20578, 10, -4 }, { -5147, 10, -4 }, { -5936, 10, -3 }, { 5468, 10, -4 }, { -3499, 10, -4 }, { 14384, 10, -4 }, { 6278, 10, -4 }, { 784, 10, -4 }, { 24111, 10, -4 }, { 16004, 10, -4 }, { 24921, 10, -4 }, { 15282, 10, -4 }, { 31261, 10, -4 }, { 37079, 10, -4 }, { -44771, 10, -4 }, { -49944, 10, -4 }, { -44665, 10, -4 }, { -35802, 10, -4 }, { -35775, 10, -4 }, { -27255, 10, -4 }, { -2774, 10, -3 }, { -13582, 10, -4 }, { -18851, 10, -4 }, { -3481, 10, -4 }, { -61202, 10, -4 }, { -67038, 10, -4 }, { -60601, 10, -4 }, { 13311, 10, -4 }, { -654, 10, -4 }, { -266, 10, -3 }, { -5806, 10, -4 }, { 16502, 10, -4 }, { 16023, 10, -4 }, { 18809, 10, -4 }, { 33427, 10, -4 }, { 21577, 10, -4 }, { 33103, 10, -4 }, { 38951, 10, -4 }, { 40879, 10, -4 }, { 3832, 10, -3 }, { 42834, 10, -4 } }, y { { -27266, 10, -4 }, { 37177, 10, -4 }, { -36918, 10, -4 }, { -3826, 10, -4 }, { 26362, 10, -4 }, { 15919, 10, -4 }, { 35776, 10, -4 }, { 29331, 10, -4 }, { -10655, 10, -4 }, { 1563, 10, -4 }, { -21233, 10, -4 }, { 6738, 10, -4 }, { -15303, 10, -4 }, { 1405, 10, -4 }, { -16373, 10, -4 }, { -8879, 10, -4 }, { 14305, 10, -4 }, { -13455, 10, -4 }, { -13724, 10, -4 }, { 29666, 10, -4 }, { -22874, 10, -4 }, { -23145, 10, -4 }, { -2772, 10, -3 }, { 28569, 10, -4 }, { -21814, 10, -4 }, { 36374, 10, -4 }, { -7495, 10, -4 }, { 9554, 10, -4 }, { -102, 10, -3 }, { -2547, 10, -3 }, { -29519, 10, -4 }, { 10712, 10, -4 }, { 15138, 10, -4 }, { -23395, 10, -4 }, { -12432, 10, -4 }, { 3848, 10, -4 }, { -24944, 10, -4 }, { -8845, 10, -4 }, { -19711, 10, -4 }, { -9371, 10, -4 }, { -10422, 10, -4 }, { 40016, 10, -4 }, { 23429, 10, -4 }, { -26861, 10, -4 }, { 31442, 10, -4 }, { 18245, 10, -4 }, { -39098, 10, -4 }, { -24452, 10, -4 }, { -11016, 10, -4 }, { -26408, 10, -4 }, { 26215, 10, -4 }, { 39409, 10, -4 }, { 43187, 10, -4 } }, z { { -12431, 10, -4 }, { -8523, 10, -4 }, { 13586, 10, -4 }, { 886, 10, -4 }, { 2052, 10, -4 }, { 20759, 10, -4 }, { 11551, 10, -4 }, { 22971, 10, -4 }, { -9262, 10, -4 }, { -366, 10, -4 }, { -6723, 10, -4 }, { -1962, 10, -4 }, { -8103, 10, -4 }, { -174, 10, -4 }, { -6893, 10, -4 }, { 3482, 10, -4 }, { 775, 10, -3 }, { -622, 10, -3 }, { 16537, 10, -4 }, { -11857, 10, -4 }, { -2868, 10, -4 }, { 19889, 10, -4 }, { 10186, 10, -4 }, { -16385, 10, -4 }, { -25525, 10, -4 }, { -12357, 10, -4 }, { -19761, 10, -4 }, { -2916, 10, -4 }, { 10156, 10, -4 }, { 3338, 10, -4 }, { -13812, 10, -4 }, { -12114, 10, -4 }, { 5014, 10, -4 }, { -5746, 10, -4 }, { -18562, 10, -4 }, { -10738, 10, -4 }, { -13455, 10, -4 }, { -8965, 10, -4 }, { 3464, 10, -4 }, { -1621, 10, -3 }, { 24222, 10, -4 }, { -1304, 10, -3 }, { -17947, 10, -4 }, { 30089, 10, -4 }, { -26935, 10, -4 }, { -15305, 10, -4 }, { 23017, 10, -4 }, { -29914, 10, -4 }, { -25641, 10, -4 }, { -31824, 10, -4 }, { -10902, 10, -4 }, { -22797, 10, -4 }, { -6033, 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 "016E985100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586811, 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 { 40598, 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 { "10721379 63 18333734628256535237", "107951 10 17173205787517778184", "11045515 52 17970624091179644189", "11578080 2 17679271136401775700", "12156800 1 14492681934866726980", "12160290 23 17691412914653556675", "12553582 1 18267867190457878011", "12788726 201 17683533840019433607", "13140716 1 17691947672668363963", "133893 2 18335983151242243097", "13681431 1 18411417332282350723", "14114207 22 17678718241916489392", "15664445 248 18338804420274359198", "16752209 62 17762324830613191851", "1813 80 18341890749872279967", "20028762 73 16466999502353216795", "20567600 347 17976253865802747863", "20600515 1 18125141746102617333", "21033648 29 16247695740714267426", "21344244 246 18267873963399271198", "22907989 373 17835799699017358151", "23419403 2 17836883937789395593", "23557571 272 18128243502896486058", "23598288 3 17539141553543816359", "25222932 49 14517388952832601660", "6138700 20 18335984289662017996", "7164475 11 17902509294547928278", "7364860 26 18128524054623604355", "81228 2 18052539868049738179", "9925002 15 18122920732482933356" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49255, 10, -2 }, { 749, 10, -2 }, { 556, 10, -2 }, { 204, 10, -2 }, { 1105, 10, -2 }, { 248, 10, -2 }, { -31, 10, -2 }, { -349, 10, -2 }, { 397, 10, -2 }, { -775, 10, -2 }, { -17, 10, -2 }, { -165, 10, -2 }, { -12, 10, -2 }, { -162, 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 { 1025822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2808, 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 { 2, 103, 101, 21, 61, 37, 81, 87, 89, 115, 86, 20, 107, 8, 93, 48, 15, 58, 30, 35, 17, 66, 28, 14, 99, 100, 80, 104, 111, 78, 63, 13, 113, 60, 72, 74, 98, 84, 57, 90, 85, 59, 76, 19, 11, 23, 64, 94, 82, 53, 116, 38, 26, 49, 52, 109, 110, 12, 69, 33, 79, 96, 39, 92, 112, 88, 77, 44, 97, 91, 67, 51, 40, 108, 27, 56, 36, 45, 114, 42, 18, 31, 55, 47, 25, 46, 29, 32, 106, 75, 105, 68, 102, 73, 50, 65, 71, 7, 16, 70, 41, 62, 34, 22, 95, 10, 5, 43, 83, 54, 9, 4, 6, 24, 3, 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 { "25", "1 -0.36", "12 0.27", "13 0.27", "14 0.59", "16 -0.14", "17 0.01", "18 -0.15", "19 -0.15", "2 -0.56", "20 0.26", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.28", "26 0.28", "3 -0.53", "4 -0.81", "40 0.15", "41 0.15", "44 0.15", "47 0.45", "5 0.31", "6 -0.34", "7 -0.42" } }, { 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 { 82, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "3 5 6 17 cation", "5 5 6 7 8 17 rings", "6 16 18 19 21 22 23 rings", "6 4 9 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }