PC-Compounds ::= { { id { id cid 58449010 }, 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 }, element { o, o, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 13, 21, 9, 14, 13, 14, 18, 11, 20, 14, 42, 43, 23, 26, 27, 22, 26, 10, 11, 12, 13, 29, 30, 15, 31, 32, 33, 16, 34, 17, 19, 21, 35, 36, 37, 38, 39, 20, 40, 41, 22, 24, 24, 25, 44, 28, 45, 46, 28, 47, 48 }, order { double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 12, 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 }, conformers { { x { { -51079, 10, -4 }, { 11532, 10, -4 }, { -33977, 10, -4 }, { -3884, 10, -3 }, { -31347, 10, -4 }, { -28532, 10, -4 }, { 57169, 10, -4 }, { 37178, 10, -4 }, { -38627, 10, -4 }, { -50713, 10, -4 }, { -27483, 10, -4 }, { -43354, 10, -4 }, { -46823, 10, -4 }, { -33797, 10, -4 }, { -14317, 10, -4 }, { -4484, 10, -4 }, { 984, 10, -3 }, { -35921, 10, -4 }, { -8068, 10, -4 }, { -21512, 10, -4 }, { 17049, 10, -4 }, { 31443, 10, -4 }, { 51598, 10, -4 }, { 37815, 10, -4 }, { 61487, 10, -4 }, { 49845, 10, -4 }, { 70488, 10, -4 }, { 73434, 10, -4 }, { -58851, 10, -4 }, { -54738, 10, -4 }, { -47331, 10, -4 }, { -35141, 10, -4 }, { -5122, 10, -3 }, { -11598, 10, -4 }, { 10539, 10, -4 }, { 15063, 10, -4 }, { -41711, 10, -4 }, { -38553, 10, -4 }, { -25263, 10, -4 }, { -661, 10, -4 }, { -2483, 10, -3 }, { -24811, 10, -4 }, { -2836, 10, -3 }, { 32998, 10, -4 }, { 60289, 10, -4 }, { 55027, 10, -4 }, { 76737, 10, -4 }, { 83151, 10, -4 } }, y { { 8984, 10, -4 }, { 3358, 10, -4 }, { 7457, 10, -4 }, { 19429, 10, -4 }, { -19717, 10, -4 }, { 29865, 10, -4 }, { -316, 10, -4 }, { -12065, 10, -4 }, { -4869, 10, -4 }, { -1197, 10, -4 }, { -12127, 10, -4 }, { -14168, 10, -4 }, { 9336, 10, -4 }, { 18578, 10, -4 }, { -10607, 10, -4 }, { -17309, 10, -4 }, { -16028, 10, -4 }, { 31136, 10, -4 }, { -25216, 10, -4 }, { -26081, 10, -4 }, { -4509, 10, -4 }, { -2974, 10, -4 }, { 8824, 10, -4 }, { 7221, 10, -4 }, { 17568, 10, -4 }, { -10608, 10, -4 }, { 2487, 10, -4 }, { 1355, 10, -3 }, { 2987, 10, -4 }, { -9908, 10, -4 }, { -23592, 10, -4 }, { -16633, 10, -4 }, { -9434, 10, -4 }, { -4503, 10, -4 }, { -14636, 10, -4 }, { -25374, 10, -4 }, { 39596, 10, -4 }, { 29493, 10, -4 }, { 3352, 10, -3 }, { -30566, 10, -4 }, { -3211, 10, -3 }, { 29521, 10, -4 }, { 38874, 10, -4 }, { 14196, 10, -4 }, { 25907, 10, -4 }, { -17535, 10, -4 }, { -3548, 10, -4 }, { 18214, 10, -4 } }, z { { -20284, 10, -4 }, { -11377, 10, -4 }, { 16669, 10, -4 }, { -3211, 10, -4 }, { -8176, 10, -4 }, { 15777, 10, -4 }, { 4514, 10, -4 }, { 786, 10, -3 }, { 10041, 10, -4 }, { 131, 10, -3 }, { 2322, 10, -4 }, { 21391, 10, -4 }, { -8756, 10, -4 }, { 9929, 10, -4 }, { 6366, 10, -4 }, { -828, 10, -4 }, { 3091, 10, -4 }, { -11447, 10, -4 }, { -11691, 10, -4 }, { -14926, 10, -4 }, { -3732, 10, -4 }, { -794, 10, -4 }, { -4132, 10, -4 }, { -6836, 10, -4 }, { -8054, 10, -4 }, { 10359, 10, -4 }, { 6158, 10, -4 }, { -154, 10, -3 }, { 7379, 10, -4 }, { -3987, 10, -4 }, { 17447, 10, -4 }, { 2823, 10, -3 }, { 27385, 10, -4 }, { 14912, 10, -4 }, { 13953, 10, -4 }, { 685, 10, -4 }, { -7616, 10, -4 }, { -21927, 10, -4 }, { -1077, 10, -3 }, { -17536, 10, -4 }, { -23315, 10, -4 }, { 25208, 10, -4 }, { 11144, 10, -4 }, { -13595, 10, -4 }, { -14832, 10, -4 }, { 17185, 10, -4 }, { 12603, 10, -4 }, { -2364, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037BDC7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74653, 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 { 45779, 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 { "100830 39 18411138026723385068", "105312 117 17561088007429246950", "10554248 39 15913059733668100700", "10577160 183 16702300119224920974", "11370993 144 16588019070017502123", "12107183 9 18123186797750060658", "12236239 1 18336826485398686490", "12422481 6 17968094162754328094", "12596602 18 17821730563308997802", "12760667 363 10881399850604113603", "12988421 55 18129957718786315891", "13167372 99 18261107483585967992", "13583140 156 18113902671408472699", "13911987 19 18060133216021446519", "13941219 33 11025790960348544541", "14294032 229 18060421305569747859", "14466204 15 18334857208338351864", "15064981 113 17774715347489795046", "15183329 4 18059863857321772286", "15513586 35 17903657497940214969", "15799311 1 8934726668642798028", "15876981 60 18267865180106781231", "16993438 75 17387675129520280340", "17492 54 18269531903112927477", "19309040 13 17627788609646407453", "20281389 69 18410293644747707288", "20511986 3 18334564755519977072", "21756936 100 18260828245570404778", "22956985 138 16816887119146288075", "2303208 19 15068331308024562914", "23198884 109 15985112911450811595", "23559900 14 17203342117504426022", "2838139 119 17775286054196532248", "312425 54 15864066559725760914", "4015057 19 13614233845690227562", "4938544 92 16226040077157005367", "5104073 3 17749390330326703386", "5372103 7 17606097508920590085", "57527585 21 17772458003332980217", "6299153 45 18262792961760001722", "6327066 14 18338794503743258413", "9981440 41 18338235943483810051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5346, 10, -1 }, { 1716, 10, -2 }, { 29, 10, -1 }, { 154, 10, -2 }, { 2771, 10, -2 }, { 1, 10, 0 }, { 14, 10, -2 }, { 809, 10, -2 }, { 114, 10, -2 }, { -339, 10, -2 }, { -55, 10, -2 }, { -209, 10, -2 }, { -2, 10, -2 }, { -54, 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 { 1176594, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2838, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 128, 142, 4, 118, 227, 17, 65, 234, 193, 224, 33, 11, 174, 80, 70, 92, 252, 91, 216, 246, 166, 192, 24, 243, 222, 99, 137, 5, 89, 244, 35, 111, 25, 130, 211, 63, 167, 129, 235, 214, 170, 87, 223, 209, 103, 36, 104, 207, 196, 83, 57, 247, 56, 14, 220, 76, 21, 150, 107, 232, 121, 117, 40, 144, 201, 225, 7, 148, 151, 241, 9, 177, 32, 81, 97, 90, 23, 31, 171, 108, 251, 41, 55, 16, 240, 68, 93, 204, 149, 54, 198, 43, 173, 22, 215, 74, 230, 109, 210, 135, 195, 229, 51, 178, 2, 161, 231, 242, 64, 140, 3, 145, 191, 122, 175, 96, 112, 236, 10, 69, 219, 127, 39, 13, 158, 206, 221, 180, 143, 131, 38, 203, 20, 162, 26, 156, 189, 105, 29, 45, 102, 154, 182, 60, 163, 71, 176, 159, 46, 8, 185, 218, 153, 59, 42, 212, 233, 58, 136, 61, 18, 34, 226, 101, 250, 138, 200, 67, 75, 202, 228, 152, 239, 100, 169, 133, 199, 30, 88, 62, 119, 147, 249, 208, 28, 50, 205, 238, 179, 95, 126, 116, 77, 132, 120, 110, 114, 94, 124, 125, 49, 245, 113, 86, 82, 186, 184, 190, 139, 48, 44, 164, 52, 213, 248, 237, 78, 194, 79, 12, 165, 168, 157, 183, 27, 160, 141, 172, 47, 217, 53, 19, 155, 15, 123, 106, 6, 146, 73, 181, 188, 115, 85, 37, 72, 197, 66, 84, 187, 134 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.06", "11 0.17", "13 0.57", "14 0.56", "15 -0.15", "16 -0.14", "17 0.2", "18 0.3", "19 -0.15", "2 -0.57", "20 0.16", "21 0.49", "22 0.19", "23 -0.2", "24 -0.11", "25 -0.15", "26 0.4", "27 -0.3", "28 -0.15", "3 -0.7", "34 0.15", "4 -0.42", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "44 0.15", "45 0.15", "46 0.06", "47 0.15", "48 0.15", "5 -0.62", "6 -0.85", "7 0.29", "8 -0.62", "9 0.39" } }, { 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 { 46, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 6 donor", "3 7 8 26 cation", "5 7 23 25 27 28 rings", "6 3 4 9 10 13 14 rings", "6 5 11 15 16 19 20 rings", "6 7 8 22 23 24 26 rings" } } }, count { heavy-atom 28, 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 12 } } }