PC-Compounds ::= { { id { id cid 1305832 }, 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 }, element { s, f, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34 }, aid2 { 15, 18, 35, 24, 12, 14, 15, 8, 9, 13, 7, 12, 15, 19, 10, 19, 24, 27, 45, 13, 36, 37, 16, 17, 20, 38, 21, 39, 24, 40, 41, 23, 22, 42, 22, 43, 44, 25, 26, 28, 46, 29, 47, 30, 31, 32, 48, 32, 49, 33, 50, 34, 51, 52, 35, 53, 35, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4413, 10, -3 }, { -40353, 10, -4 }, { 18724, 10, -4 }, { 26665, 10, -4 }, { -1994, 10, -4 }, { 25306, 10, -4 }, { 33968, 10, -4 }, { -7895, 10, -4 }, { -948, 10, -3 }, { -21155, 10, -4 }, { 14693, 10, -4 }, { 21212, 10, -4 }, { 11588, 10, -4 }, { 24527, 10, -4 }, { 34652, 10, -4 }, { 32741, 10, -4 }, { 14231, 10, -4 }, { 37279, 10, -4 }, { -19863, 10, -4 }, { 3062, 10, -3 }, { 12111, 10, -4 }, { 20305, 10, -4 }, { -30557, 10, -4 }, { 22524, 10, -4 }, { -43714, 10, -4 }, { -27792, 10, -4 }, { 588, 10, -4 }, { -54105, 10, -4 }, { -38184, 10, -4 }, { -5501, 10, -4 }, { -6814, 10, -4 }, { -5134, 10, -3 }, { -19399, 10, -4 }, { -20713, 10, -4 }, { -27005, 10, -4 }, { 13552, 10, -4 }, { 12403, 10, -4 }, { 40813, 10, -4 }, { 7837, 10, -4 }, { 42334, 10, -4 }, { 38964, 10, -4 }, { 37002, 10, -4 }, { 4103, 10, -4 }, { 18659, 10, -4 }, { 19451, 10, -4 }, { -46149, 10, -4 }, { -17658, 10, -4 }, { -64349, 10, -4 }, { -36031, 10, -4 }, { 332, 10, -4 }, { -2702, 10, -4 }, { -59429, 10, -4 }, { -24302, 10, -4 }, { -26651, 10, -4 } }, y { { -8898, 10, -4 }, { -22707, 10, -4 }, { -19905, 10, -4 }, { 5371, 10, -4 }, { 10667, 10, -4 }, { -676, 10, -3 }, { -1299, 10, -3 }, { 15205, 10, -4 }, { 2788, 10, -4 }, { 1978, 10, -4 }, { -25475, 10, -4 }, { 4036, 10, -4 }, { 14057, 10, -4 }, { 15713, 10, -4 }, { -5567, 10, -4 }, { 2691, 10, -3 }, { 14662, 10, -4 }, { -24887, 10, -4 }, { 9495, 10, -4 }, { 37233, 10, -4 }, { 24987, 10, -4 }, { 36272, 10, -4 }, { 11056, 10, -4 }, { -2316, 10, -3 }, { 8503, 10, -4 }, { 15126, 10, -4 }, { -24774, 10, -4 }, { 10023, 10, -4 }, { 16644, 10, -4 }, { -27434, 10, -4 }, { -21429, 10, -4 }, { 14092, 10, -4 }, { -26729, 10, -4 }, { -20725, 10, -4 }, { -23376, 10, -4 }, { 24277, 10, -4 }, { 14094, 10, -4 }, { 27781, 10, -4 }, { 5895, 10, -4 }, { -28205, 10, -4 }, { -32474, 10, -4 }, { 46021, 10, -4 }, { 24225, 10, -4 }, { 44307, 10, -4 }, { -28112, 10, -4 }, { 5347, 10, -4 }, { 17126, 10, -4 }, { 8037, 10, -4 }, { 19791, 10, -4 }, { -30025, 10, -4 }, { -19229, 10, -4 }, { 15267, 10, -4 }, { -28785, 10, -4 }, { -18107, 10, -4 } }, z { { 8285, 10, -4 }, { 1369, 10, -4 }, { 27636, 10, -4 }, { -7181, 10, -4 }, { -21808, 10, -4 }, { -25341, 10, -4 }, { -16579, 10, -4 }, { -1066, 10, -3 }, { -29651, 10, -4 }, { -23387, 10, -4 }, { 5171, 10, -4 }, { -19421, 10, -4 }, { -25168, 10, -4 }, { 1931, 10, -4 }, { -5759, 10, -4 }, { 1648, 10, -4 }, { 11196, 10, -4 }, { 13506, 10, -4 }, { -12106, 10, -4 }, { 10785, 10, -4 }, { 20331, 10, -4 }, { 20126, 10, -4 }, { -2654, 10, -4 }, { 16416, 10, -4 }, { -6524, 10, -4 }, { 10398, 10, -4 }, { 4198, 10, -4 }, { 2657, 10, -4 }, { 1958, 10, -3 }, { -7949, 10, -4 }, { 15415, 10, -4 }, { 15708, 10, -4 }, { -8912, 10, -4 }, { 14454, 10, -4 }, { 229, 10, -3 }, { -21778, 10, -4 }, { -361, 10, -2 }, { -558, 10, -3 }, { 11555, 10, -4 }, { 22627, 10, -4 }, { 5799, 10, -4 }, { 10628, 10, -4 }, { 27628, 10, -4 }, { 27245, 10, -4 }, { -3429, 10, -4 }, { -16639, 10, -4 }, { 13747, 10, -4 }, { -354, 10, -4 }, { 29749, 10, -4 }, { -1674, 10, -3 }, { 25153, 10, -4 }, { 22859, 10, -4 }, { -18381, 10, -4 }, { 23163, 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 "0013ECE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971918, 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 { 53301, 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 15521758559873355268", "11578080 2 18193576668492090468", "12104220 1 18053088533754647946", "12156800 1 15891459642049363558", "12293681 4 18059309659978989072", "12403259 327 18341617001087840029", "12422481 6 18041554728759558138", "12633257 1 18342737390519921624", "12788726 201 18056488240465477024", "13165053 137 14824806244970238368", "14955137 171 18194964041380611250", "18336668 15 17970343720405258762", "20691752 17 17458338680057312075", "20764821 26 18339916121198169152", "2818148 4 17894636941342477318", "35225 105 18341604915360936469", "392239 28 18122311676862296058", "5895379 119 17917711275293411378", "6086070 43 18125704713711356957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67114, 10, -2 }, { 852, 10, -2 }, { 433, 10, -2 }, { 274, 10, -2 }, { 646, 10, -2 }, { 48, 10, -2 }, { 106, 10, -2 }, { 208, 10, -2 }, { -221, 10, -2 }, { -211, 10, -2 }, { -247, 10, -2 }, { -69, 10, -2 }, { 28, 10, -2 }, { -34, 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 { 146766, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3689, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 70, 35, 150, 186, 164, 92, 200, 31, 171, 210, 120, 181, 144, 197, 117, 4, 83, 105, 11, 24, 156, 73, 143, 122, 115, 33, 129, 140, 174, 16, 159, 38, 93, 45, 132, 94, 113, 193, 49, 15, 60, 153, 135, 167, 126, 46, 195, 67, 80, 12, 23, 130, 208, 66, 119, 86, 19, 2, 26, 148, 147, 116, 8, 180, 151, 53, 182, 100, 89, 47, 78, 194, 201, 178, 114, 166, 74, 168, 111, 205, 21, 13, 138, 97, 85, 62, 65, 25, 14, 9, 104, 185, 188, 109, 124, 173, 88, 183, 6, 96, 146, 191, 10, 79, 152, 141, 41, 189, 187, 17, 101, 55, 5, 136, 43, 22, 118, 206, 207, 50, 184, 158, 34, 51, 37, 90, 48, 75, 160, 54, 40, 199, 176, 42, 71, 175, 112, 98, 91, 154, 142, 63, 27, 30, 139, 161, 81, 32, 209, 7, 76, 196, 172, 179, 137, 107, 56, 149, 134, 102, 18, 59, 133, 106, 163, 20, 39, 64, 169, 95, 190, 155, 82, 68, 177, 110, 145, 52, 128, 162, 29, 131, 203, 57, 127, 72, 44, 87, 58, 108, 3, 61, 69, 198, 103, 192, 77, 165, 204, 121, 202, 157, 99, 170, 211, 28, 36, 123, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.29", "10 -0.23", "11 -0.55", "12 0.01", "13 0.44", "14 -0.02", "15 0.24", "16 -0.15", "17 -0.15", "18 0.29", "19 0.46", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.05", "24 0.57", "25 -0.15", "26 -0.15", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.19", "38 0.15", "39 0.15", "4 0.33", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.58", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.34", "7 -0.34", "8 -0.71", "9 -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 { 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 11 donor", "1 3 acceptor", "3 4 6 12 cation", "3 4 7 15 cation", "3 8 10 19 cation", "5 4 6 7 12 15 rings", "5 5 8 9 10 19 rings", "6 14 16 17 20 21 22 rings", "6 23 25 26 28 29 32 rings", "6 27 30 31 33 34 35 rings" } } }, count { heavy-atom 35, 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 } } }