PC-Compound ::= { id { id cid 4170205 }, 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 }, element { s, s, f, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 22, 23, 23, 23 }, aid2 { 11, 15, 21, 22, 20, 19, 10, 11, 12, 11, 16, 19, 21, 32, 9, 21, 22, 13, 14, 16, 24, 17, 25, 18, 26, 19, 27, 28, 29, 20, 30, 20, 31, 23, 33, 34, 35 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 3871, 10, -4 }, { -48061, 10, -4 }, { 48331, 10, -4 }, { -25018, 10, -4 }, { 29747, 10, -4 }, { 16126, 10, -4 }, { -29494, 10, -4 }, { -48043, 10, -4 }, { -59459, 10, -4 }, { 34403, 10, -4 }, { 17012, 10, -4 }, { 37399, 10, -4 }, { 44988, 10, -4 }, { 28522, 10, -4 }, { -9714, 10, -4 }, { 28801, 10, -4 }, { 49694, 10, -4 }, { 33227, 10, -4 }, { -22321, 10, -4 }, { 43813, 10, -4 }, { -41453, 10, -4 }, { -60666, 10, -4 }, { -71707, 10, -4 }, { 47987, 10, -4 }, { 4969, 10, -3 }, { 21493, 10, -4 }, { -7479, 10, -4 }, { -11161, 10, -4 }, { 31106, 10, -4 }, { 57904, 10, -4 }, { 28899, 10, -4 }, { -25969, 10, -4 }, { -67954, 10, -4 }, { -77139, 10, -4 }, { -78858, 10, -4 } }, y { { -697, 10, -3 }, { 4734, 10, -4 }, { 39257, 10, -4 }, { -10618, 10, -4 }, { -12317, 10, -4 }, { -30013, 10, -4 }, { -7025, 10, -4 }, { 3756, 10, -4 }, { 10767, 10, -4 }, { 623, 10, -4 }, { -17101, 10, -4 }, { -23057, 10, -4 }, { 5137, 10, -4 }, { 9159, 10, -4 }, { -1898, 10, -3 }, { -33789, 10, -4 }, { 18187, 10, -4 }, { 22211, 10, -4 }, { -11785, 10, -4 }, { 26725, 10, -4 }, { 183, 10, -4 }, { 1199, 10, -3 }, { 18928, 10, -4 }, { -22428, 10, -4 }, { -1139, 10, -4 }, { 6015, 10, -4 }, { -26778, 10, -4 }, { -23773, 10, -4 }, { -4405, 10, -3 }, { 21725, 10, -4 }, { 28759, 10, -4 }, { -8717, 10, -4 }, { 27293, 10, -4 }, { 12075, 10, -4 }, { 22956, 10, -4 } }, z { { 4249, 10, -4 }, { -16029, 10, -4 }, { 2961, 10, -4 }, { 21268, 10, -4 }, { -2766, 10, -4 }, { -3048, 10, -4 }, { -1563, 10, -4 }, { 9578, 10, -4 }, { 6112, 10, -4 }, { -133, 10, -3 }, { -744, 10, -4 }, { -6622, 10, -4 }, { -9212, 10, -4 }, { 8005, 10, -4 }, { 5044, 10, -4 }, { -671, 10, -3 }, { -7759, 10, -4 }, { 9456, 10, -4 }, { 9344, 10, -4 }, { 1574, 10, -4 }, { -1015, 10, -4 }, { -6935, 10, -4 }, { -13859, 10, -4 }, { -8743, 10, -4 }, { -16734, 10, -4 }, { 15607, 10, -4 }, { 12399, 10, -4 }, { -4695, 10, -4 }, { -9176, 10, -4 }, { -13925, 10, -4 }, { 16963, 10, -4 }, { -10947, 10, -4 }, { -19841, 10, -4 }, { -20445, 10, -4 }, { -6613, 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 "003FA1DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 559513, 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 { 35522, 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 { "10411042 1 17907864999040011366", "10498660 4 18269842072080482992", "11211813 74 18116421546245112213", "11595378 159 15574706972047052175", "11796584 16 11886861392850067794", "12633257 1 16154265160459731878", "12730499 353 18411146856622166994", "12769317 202 18342455971767955400", "13878862 14 18264470837303448565", "14528608 73 18272930548592456943", "14848178 96 18341051899455835344", "15081414 286 18334584529212291405", "15183329 4 17275102804758678449", "16120349 189 18193833984515086276", "18335252 114 18341331102901359294", "20157964 124 18413106135140625943", "20612939 158 18342739568421788131", "20715895 44 18410289229257901312", "21033648 29 17603591798992103069", "21315763 76 18272371953720108290", "21388113 180 18335699485426425573", "21968339 14 18273205396513939688", "221357 26 18267864973890256503", "22289505 5 18411984633222070724", "22393880 68 18059859536057346822", "22849339 104 15840973586317850629", "23522609 53 17489041383734799465", "23559900 14 18340488876689157594", "2838139 119 18336255787065397717", "2916195 48 18113617889786816219", "376196 1 18338234994027077122", "44317340 157 18411980231302962311", "44555599 121 17986115111453459617", "495365 180 18342450452666772002", "5312510 48 18411700954879989177", "58902169 19 17916858003136942351", "59682541 52 18130496432602542245", "60123966 16 18341896242787006766", "7970288 3 8934184527595461864", "960060 61 17704349957380953491", "9658208 31 17458640986058380563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44298, 10, -2 }, { 1632, 10, -2 }, { 371, 10, -2 }, { 129, 10, -2 }, { 2518, 10, -2 }, { 35, 10, -2 }, { -13, 10, -2 }, { 1328, 10, -2 }, { 478, 10, -2 }, { -67, 10, -1 }, { 25, 10, -2 }, { 126, 10, -2 }, { 4, 10, -2 }, { 215, 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 { 92903, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 117, 53, 30, 34, 9, 150, 234, 162, 145, 68, 255, 257, 249, 84, 164, 86, 111, 135, 75, 5, 48, 146, 263, 244, 195, 66, 143, 170, 116, 80, 184, 250, 237, 99, 103, 39, 210, 205, 177, 35, 19, 20, 147, 107, 61, 178, 45, 41, 126, 115, 158, 6, 236, 79, 102, 121, 110, 166, 242, 176, 83, 43, 64, 8, 167, 4, 93, 106, 259, 182, 189, 151, 129, 254, 246, 33, 142, 2, 96, 193, 208, 113, 105, 155, 16, 157, 57, 225, 198, 81, 32, 114, 95, 207, 46, 28, 239, 37, 138, 187, 7, 13, 36, 192, 232, 42, 137, 252, 77, 202, 89, 59, 104, 55, 56, 224, 215, 141, 219, 73, 94, 160, 172, 90, 228, 21, 262, 26, 130, 218, 101, 92, 82, 140, 72, 52, 235, 98, 217, 139, 188, 174, 12, 248, 212, 226, 11, 222, 206, 27, 119, 51, 100, 97, 24, 238, 3, 67, 125, 22, 118, 112, 15, 108, 197, 74, 175, 203, 196, 209, 131, 25, 180, 253, 169, 231, 69, 85, 23, 29, 109, 50, 233, 243, 165, 181, 190, 149, 199, 10, 17, 122, 40, 201, 14, 173, 88, 163, 78, 133, 161, 65, 128, 229, 261, 194, 230, 123, 54, 87, 127, 227, 156, 168, 223, 18, 213, 216, 132, 47, 204, 241, 49, 31, 214, 179, 185, 91, 38, 134, 256, 62, 152, 247, 191, 153, 154, 251, 120, 171, 245, 58, 258, 260, 71, 44, 220, 148, 183, 211, 60, 186, 144, 159, 70, 136, 240, 63, 221, 124, 200 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.29", "10 -0.02", "11 0.24", "12 -0.3", "13 -0.15", "14 -0.15", "15 0.29", "16 0.08", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.08", "20 0.19", "21 0.44", "22 0.2", "23 0.18", "24 0.15", "25 0.15", "26 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.37", "4 -0.57", "5 0.33", "6 -0.57", "7 -0.49", "8 -0.34", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 4 acceptor", "1 7 donor", "1 9 acceptor", "3 5 6 11 cation", "5 2 8 9 21 22 rings", "5 5 6 11 12 16 rings", "6 10 13 14 17 18 20 rings" } } }, count { heavy-atom 23, 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 3 } }