PC-Compounds ::= { { id { id cid 55936054 }, 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 }, element { s, s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 4, 5, 9, 13, 18, 24, 27, 15, 21, 30, 29, 31, 12, 33, 15, 18, 39, 18, 22, 14, 15, 32, 16, 17, 34, 35, 36, 19, 37, 20, 38, 21, 40, 21, 41, 23, 24, 25, 26, 42, 27, 43, 28, 44, 29, 29, 45, 46, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 14, bottom 15, below 32, parity clockwise, 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 }, conformers { { x { { -5057, 10, -3 }, { 1706, 10, -4 }, { 41824, 10, -4 }, { -58686, 10, -4 }, { -55823, 10, -4 }, { -1761, 10, -3 }, { -41, 10, -3 }, { 6606, 10, -3 }, { -44874, 10, -4 }, { -16491, 10, -4 }, { 667, 10, -3 }, { -37539, 10, -4 }, { -35579, 10, -4 }, { -39887, 10, -4 }, { -22781, 10, -4 }, { -30897, 10, -4 }, { -28441, 10, -4 }, { -2857, 10, -4 }, { -19076, 10, -4 }, { -16621, 10, -4 }, { -11938, 10, -4 }, { 18502, 10, -4 }, { 30715, 10, -4 }, { 17793, 10, -4 }, { 3036, 10, -3 }, { 42945, 10, -4 }, { 42235, 10, -4 }, { 5482, 10, -3 }, { 54464, 10, -4 }, { 3791, 10, -4 }, { 78197, 10, -4 }, { -41331, 10, -4 }, { -42891, 10, -4 }, { -3625, 10, -3 }, { -5056, 10, -3 }, { -34639, 10, -4 }, { -36302, 10, -4 }, { -31858, 10, -4 }, { -22013, 10, -4 }, { -16007, 10, -4 }, { -1109, 10, -3 }, { 25486, 10, -4 }, { 20956, 10, -4 }, { 43611, 10, -4 }, { 6396, 10, -3 }, { -3442, 10, -4 }, { 6045, 10, -4 }, { 13123, 10, -4 }, { 86407, 10, -4 }, { 7866, 10, -3 }, { 79792, 10, -4 } }, y { { -5038, 10, -4 }, { 24096, 10, -4 }, { -18586, 10, -4 }, { -123, 10, -3 }, { -14169, 10, -4 }, { 9938, 10, -4 }, { -28868, 10, -4 }, { -7604, 10, -4 }, { 8956, 10, -4 }, { 19573, 10, -4 }, { 12491, 10, -4 }, { 19233, 10, -4 }, { -12139, 10, -4 }, { 32891, 10, -4 }, { 15581, 10, -4 }, { -8715, 10, -4 }, { -21183, 10, -4 }, { 1802, 10, -3 }, { -14334, 10, -4 }, { -26804, 10, -4 }, { -23378, 10, -4 }, { 13049, 10, -4 }, { 7743, 10, -4 }, { 18975, 10, -4 }, { -3057, 10, -4 }, { 13388, 10, -4 }, { -8215, 10, -4 }, { 8232, 10, -4 }, { -257, 10, -3 }, { -24932, 10, -4 }, { -1344, 10, -4 }, { 19456, 10, -4 }, { 8544, 10, -4 }, { 33223, 10, -4 }, { 35343, 10, -4 }, { 40707, 10, -4 }, { -1693, 10, -4 }, { -23932, 10, -4 }, { 24225, 10, -4 }, { -11225, 10, -4 }, { -33827, 10, -4 }, { 20499, 10, -4 }, { -766, 10, -3 }, { 2192, 10, -3 }, { 13115, 10, -4 }, { -2797, 10, -3 }, { -14223, 10, -4 }, { -30246, 10, -4 }, { -6618, 10, -4 }, { 9097, 10, -4 }, { -2388, 10, -4 } }, z { { 6732, 10, -4 }, { -23592, 10, -4 }, { 19688, 10, -4 }, { -467, 10, -3 }, { 16702, 10, -4 }, { 16622, 10, -4 }, { -1374, 10, -3 }, { 12634, 10, -4 }, { 1453, 10, -3 }, { -4744, 10, -4 }, { -1033, 10, -4 }, { 6843, 10, -4 }, { 62, 10, -3 }, { 13093, 10, -4 }, { 7023, 10, -4 }, { -12066, 10, -4 }, { 8482, 10, -4 }, { -8206, 10, -4 }, { -16889, 10, -4 }, { 3658, 10, -4 }, { -9027, 10, -4 }, { -8138, 10, -4 }, { -2804, 10, -4 }, { -20571, 10, -4 }, { 6017, 10, -4 }, { -6429, 10, -4 }, { 11211, 10, -4 }, { -1233, 10, -4 }, { 7586, 10, -4 }, { -26797, 10, -4 }, { 8497, 10, -4 }, { -3434, 10, -4 }, { 24606, 10, -4 }, { 23427, 10, -4 }, { 13238, 10, -4 }, { 7499, 10, -4 }, { -18351, 10, -4 }, { 18419, 10, -4 }, { -11906, 10, -4 }, { -26817, 10, -4 }, { 9835, 10, -4 }, { -28014, 10, -4 }, { 8951, 10, -4 }, { -13131, 10, -4 }, { -4437, 10, -4 }, { -3444, 10, -3 }, { -27235, 10, -4 }, { -28927, 10, -4 }, { 13465, 10, -4 }, { 11775, 10, -4 }, { -2288, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0355843600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 739273, 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 { 50767, 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 { "10305334 12 18113900421057022339", "10939801 23 18267029542954347692", "11513181 2 17917152684985562367", "12422481 6 18267306430388768266", "12522641 33 17755847629691136141", "12633257 1 17560802194566994632", "12788726 201 18127152937965357101", "12838863 1 18341042025996532631", "14068700 675 18129646638652378877", "14840074 17 18260271858526913068", "15403338 16 17749098994290184251", "16110190 28 18335983155568683300", "16728300 4 18261391187350876163", "19319366 153 16820260446114737485", "20511986 3 18334566967185963632", "20554085 129 17702098063637885121", "21033648 29 16845023324704669065", "229767 44 18410572894610092350", "3383291 50 18341334482851359923", "5104073 3 18338220627904589936", "513202 73 17386842812328891876", "5265222 85 18130514136289379180", "59755656 520 12823291312531968148", "7064713 232 18342177717700497800", "9953998 17 18341601630365232576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5941, 10, -1 }, { 143, 10, -1 }, { 335, 10, -2 }, { 208, 10, -2 }, { 1752, 10, -2 }, { 6, 10, -2 }, { 89, 10, -2 }, { 131, 10, -2 }, { -887, 10, -2 }, { -284, 10, -2 }, { 81, 10, -2 }, { -3, 10, -2 }, { 19, 10, -2 }, { -207, 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 { 124707, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3394, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 153, 132, 147, 175, 137, 107, 62, 136, 131, 91, 111, 127, 158, 126, 177, 151, 192, 30, 185, 135, 163, 187, 70, 27, 165, 200, 176, 36, 90, 188, 178, 102, 101, 117, 100, 138, 172, 82, 14, 96, 92, 161, 162, 120, 130, 72, 180, 183, 57, 194, 169, 60, 104, 168, 89, 113, 99, 19, 171, 174, 103, 21, 191, 75, 53, 140, 83, 56, 42, 48, 119, 45, 143, 193, 204, 15, 160, 134, 77, 79, 141, 199, 11, 20, 186, 122, 71, 109, 85, 28, 116, 25, 205, 3, 105, 9, 24, 164, 189, 112, 159, 5, 74, 154, 145, 170, 66, 149, 202, 106, 50, 196, 190, 22, 16, 195, 68, 115, 166, 198, 87, 23, 43, 2, 179, 7, 52, 41, 54, 73, 142, 152, 123, 31, 88, 55, 155, 125, 39, 65, 156, 201, 44, 203, 84, 8, 184, 129, 29, 38, 146, 133, 110, 182, 13, 144, 128, 197, 97, 93, 12, 58, 34, 26, 59, 124, 173, 10, 67, 157, 37, 46, 139, 80, 51, 4, 181, 17, 98, 108, 64, 6, 86, 148, 32, 121, 150, 35, 95, 49, 94, 81, 63, 118, 61, 78, 114, 33, 76, 69, 18, 167, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.45", "10 -0.49", "11 -0.57", "12 0.42", "13 -0.01", "15 0.57", "16 -0.15", "17 -0.15", "18 0.44", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.08", "22 0.17", "23 0.05", "24 -0.11", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 0.08", "3 -0.19", "30 0.28", "31 0.28", "33 0.42", "37 0.15", "38 0.15", "39 0.37", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.65", "6 -0.57", "7 -0.36", "8 -0.36", "9 -0.91" } }, { 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 { "10", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 2 11 18 22 24 rings", "6 13 16 17 19 20 21 rings", "6 23 25 26 27 28 29 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }