PC-Compounds ::= { { id { id cid 6620238 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 20, 27, 7, 8, 11, 9, 10, 12, 13, 20, 47, 22, 23, 24, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 42, 43, 14, 15, 44, 45, 16, 17, 18, 46, 19, 21, 48, 49, 50, 19, 51, 52, 22, 53, 54, 55, 56, 57, 25, 27, 26, 58, 26, 59, 60, 28, 29, 30, 31, 61, 32, 62, 33, 63, 33, 64, 65 }, order { double, 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, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 { { -26068, 10, -4 }, { -55886, 10, -4 }, { 12795, 10, -4 }, { 39516, 10, -4 }, { -22846, 10, -4 }, { -52592, 10, -4 }, { 19388, 10, -4 }, { 17356, 10, -4 }, { 34598, 10, -4 }, { 32493, 10, -4 }, { -1742, 10, -4 }, { 52962, 10, -4 }, { -8533, 10, -4 }, { 56542, 10, -4 }, { 62844, 10, -4 }, { 70002, 10, -4 }, { 45965, 10, -4 }, { 76304, 10, -4 }, { 79883, 10, -4 }, { -30529, 10, -4 }, { 74103, 10, -4 }, { -45267, 10, -4 }, { -54586, 10, -4 }, { -58571, 10, -4 }, { -61943, 10, -4 }, { -64463, 10, -4 }, { -49698, 10, -4 }, { -36218, 10, -4 }, { -2823, 10, -3 }, { -31659, 10, -4 }, { -15683, 10, -4 }, { -19113, 10, -4 }, { -11125, 10, -4 }, { 16752, 10, -4 }, { 16067, 10, -4 }, { 14723, 10, -4 }, { 12692, 10, -4 }, { 39153, 10, -4 }, { 37407, 10, -4 }, { 35114, 10, -4 }, { 35585, 10, -4 }, { -4844, 10, -4 }, { -5259, 10, -4 }, { -5736, 10, -4 }, { -5846, 10, -4 }, { 60246, 10, -4 }, { -27437, 10, -4 }, { 48756, 10, -4 }, { 36396, 10, -4 }, { 44282, 10, -4 }, { 83996, 10, -4 }, { 90417, 10, -4 }, { 84834, 10, -4 }, { 72018, 10, -4 }, { 68908, 10, -4 }, { -49657, 10, -4 }, { -46892, 10, -4 }, { -58146, 10, -4 }, { -65158, 10, -4 }, { -69965, 10, -4 }, { -31402, 10, -4 }, { -37632, 10, -4 }, { -9451, 10, -4 }, { -15552, 10, -4 }, { -1347, 10, -4 } }, y { { 19335, 10, -4 }, { -1231, 10, -3 }, { 12007, 10, -4 }, { 5131, 10, -4 }, { 22693, 10, -4 }, { 10872, 10, -4 }, { 331, 10, -4 }, { 13779, 10, -4 }, { 2051, 10, -4 }, { 15956, 10, -4 }, { 10481, 10, -4 }, { 289, 10, -3 }, { 23985, 10, -4 }, { -5889, 10, -4 }, { 9575, 10, -4 }, { -7982, 10, -4 }, { -13075, 10, -4 }, { 7481, 10, -4 }, { -1297, 10, -4 }, { 20448, 10, -4 }, { -17319, 10, -4 }, { 19487, 10, -4 }, { -2607, 10, -4 }, { 15164, 10, -4 }, { -6986, 10, -4 }, { 4256, 10, -4 }, { -10401, 10, -4 }, { -16929, 10, -4 }, { -15609, 10, -4 }, { -24332, 10, -4 }, { -21688, 10, -4 }, { -30411, 10, -4 }, { -29089, 10, -4 }, { -8818, 10, -4 }, { -1002, 10, -4 }, { 5023, 10, -4 }, { 22495, 10, -4 }, { -7227, 10, -4 }, { 10098, 10, -4 }, { 25576, 10, -4 }, { 16389, 10, -4 }, { 6486, 10, -4 }, { 3319, 10, -4 }, { 30781, 10, -4 }, { 28799, 10, -4 }, { 16501, 10, -4 }, { 23454, 10, -4 }, { -23491, 10, -4 }, { -13597, 10, -4 }, { -8037, 10, -4 }, { 12697, 10, -4 }, { -2818, 10, -4 }, { -16596, 10, -4 }, { -27684, 10, -4 }, { -14958, 10, -4 }, { 29508, 10, -4 }, { 15692, 10, -4 }, { 25543, 10, -4 }, { -17157, 10, -4 }, { 4396, 10, -4 }, { -9955, 10, -4 }, { -25545, 10, -4 }, { -20644, 10, -4 }, { -36164, 10, -4 }, { -33801, 10, -4 } }, z { { 1208, 10, -3 }, { -16512, 10, -4 }, { -11671, 10, -4 }, { -4278, 10, -4 }, { -10686, 10, -4 }, { 6603, 10, -4 }, { -17644, 10, -4 }, { 2172, 10, -4 }, { -17742, 10, -4 }, { 2728, 10, -4 }, { -12125, 10, -4 }, { -1119, 10, -4 }, { -10367, 10, -4 }, { 9114, 10, -4 }, { -8348, 10, -4 }, { 12116, 10, -4 }, { 1689, 10, -3 }, { -5344, 10, -4 }, { 4887, 10, -4 }, { 693, 10, -4 }, { 23027, 10, -4 }, { -2626, 10, -4 }, { 5132, 10, -4 }, { 18164, 10, -4 }, { 15922, 10, -4 }, { 24168, 10, -4 }, { -5832, 10, -4 }, { -5351, 10, -4 }, { 6008, 10, -4 }, { -16261, 10, -4 }, { 6458, 10, -4 }, { -1581, 10, -3 }, { -4449, 10, -4 }, { -12164, 10, -4 }, { -28012, 10, -4 }, { 8267, 10, -4 }, { 6865, 10, -4 }, { -21418, 10, -4 }, { -24653, 10, -4 }, { -1862, 10, -4 }, { 13245, 10, -4 }, { -21876, 10, -4 }, { -4616, 10, -4 }, { -18496, 10, -4 }, { -921, 10, -4 }, { -16312, 10, -4 }, { -19715, 10, -4 }, { 18787, 10, -4 }, { 11601, 10, -4 }, { 26463, 10, -4 }, { -10963, 10, -4 }, { 709, 10, -3 }, { 25128, 10, -4 }, { 20189, 10, -4 }, { 32372, 10, -4 }, { -2031, 10, -4 }, { -12765, 10, -4 }, { 21184, 10, -4 }, { 17703, 10, -4 }, { 33472, 10, -4 }, { 14714, 10, -4 }, { -25254, 10, -4 }, { 15291, 10, -4 }, { -24305, 10, -4 }, { -4107, 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 "0065044E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 93395, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5075, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10939801 23 18261962954982282804", "11524674 6 17846497028211880983", "12422481 6 18337111142798262507", "12522641 33 17390485434877203813", "12838862 33 18272088254831695581", "13668630 136 15791737411832842305", "13782708 43 17676762077375816640", "14394314 77 18261114037084472429", "15021287 119 17822294595299226677", "15183329 4 18409162234013039730", "15320294 125 18334296478688058855", "15328829 1 17822306716477502436", "15406563 185 18201721803828866754", "15439362 3 17248063434240833741", "16110190 28 18408326596279728550", "16112460 7 18268441289814090529", "17913733 40 16271930411197927372", "208703 8 17385724707350153609", "21033648 29 16917342650360588318", "21298829 104 18202286900765022822", "21792965 169 18040442105477673822", "21796203 349 18044408060735343321", "229767 44 18411136943864157951", "23516275 137 18120676659811475186", "23522609 53 18191888883884086364", "335507 130 17967818267473287588", "3383291 50 18340775939708489943", "392239 28 18202286905207657417", "4093350 32 16271375097649080318", "5104073 3 18130494341033161904", "513202 73 17385999529438081020", "563151 74 16486981665275419782", "7226269 152 18060706082811917497", "999808 66 17022905653029869979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64746, 10, -2 }, { 2217, 10, -2 }, { 296, 10, -2 }, { 202, 10, -2 }, { 2685, 10, -2 }, { 88, 10, -2 }, { -46, 10, -2 }, { 128, 10, -2 }, { -1098, 10, -2 }, { -309, 10, -2 }, { 69, 10, -2 }, { -67, 10, -2 }, { 51, 10, -2 }, { -344, 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 { 1383391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3605, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 30, 43, 16, 97, 39, 115, 45, 124, 47, 13, 111, 28, 84, 17, 53, 132, 129, 73, 77, 27, 10, 130, 116, 49, 42, 108, 119, 113, 128, 106, 8, 99, 71, 40, 120, 63, 29, 9, 92, 90, 101, 48, 96, 118, 91, 50, 125, 46, 25, 15, 6, 112, 87, 54, 41, 103, 65, 85, 109, 7, 79, 26, 4, 24, 44, 122, 89, 80, 31, 36, 62, 11, 5, 38, 81, 23, 105, 3, 35, 33, 126, 86, 55, 104, 67, 131, 74, 60, 88, 78, 32, 56, 94, 76, 34, 121, 12, 75, 95, 37, 82, 100, 66, 2, 93, 107, 83, 114, 117, 58, 51, 14, 102, 127, 52, 68, 18, 70, 22, 72, 20, 59, 19, 110, 61, 57, 98, 21, 64, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.37", "11 0.27", "12 0.1", "13 0.3", "14 -0.14", "15 -0.15", "16 -0.14", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 0.14", "22 0.32", "23 -0.24", "24 -0.3", "25 -0.15", "26 -0.15", "27 0.57", "28 0.09", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.84", "46 0.15", "47 0.37", "5 -0.73", "51 0.15", "52 0.15", "58 0.15", "59 0.15", "6 0.05", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 102, 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 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 cation", "5 6 23 24 25 26 rings", "6 12 14 15 16 18 19 rings", "6 28 29 30 31 32 33 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }