PC-Compound ::= { id { id cid 8182 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 2, 3, 13, 14, 4, 15, 16, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 37, 38 }, order { 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, single, single, single, single, 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, 36, 37, 38 }, conformers { { x { { 6369, 10, -4 }, { -6173, 10, -4 }, { 19074, 10, -4 }, { -19222, 10, -4 }, { 31955, 10, -4 }, { -31736, 10, -4 }, { 44663, 10, -4 }, { -44784, 10, -4 }, { 57161, 10, -4 }, { -57267, 10, -4 }, { 69847, 10, -4 }, { -69888, 10, -4 }, { 6515, 10, -4 }, { 6097, 10, -4 }, { -6034, 10, -4 }, { -5979, 10, -4 }, { 18735, 10, -4 }, { 19338, 10, -4 }, { -19165, 10, -4 }, { -19675, 10, -4 }, { 32239, 10, -4 }, { 31737, 10, -4 }, { -31783, 10, -4 }, { -31288, 10, -4 }, { 4426, 10, -3 }, { 45174, 10, -4 }, { -45441, 10, -4 }, { -44488, 10, -4 }, { 56774, 10, -4 }, { 57512, 10, -4 }, { -57956, 10, -4 }, { -56534, 10, -4 }, { 70702, 10, -4 }, { 69961, 10, -4 }, { 78654, 10, -4 }, { -69627, 10, -4 }, { -787, 10, -2 }, { -71066, 10, -4 } }, y { { 4895, 10, -4 }, { -3889, 10, -4 }, { -3636, 10, -4 }, { 4139, 10, -4 }, { 4637, 10, -4 }, { -4663, 10, -4 }, { -3885, 10, -4 }, { 3367, 10, -4 }, { 4849, 10, -4 }, { -5365, 10, -4 }, { -3534, 10, -4 }, { 3087, 10, -4 }, { 11286, 10, -4 }, { 11512, 10, -4 }, { -10261, 10, -4 }, { -10598, 10, -4 }, { -10174, 10, -4 }, { -10187, 10, -4 }, { 10824, 10, -4 }, { 10528, 10, -4 }, { 11325, 10, -4 }, { 11037, 10, -4 }, { -11454, 10, -4 }, { -10942, 10, -4 }, { -10876, 10, -4 }, { -9895, 10, -4 }, { 9318, 10, -4 }, { 10476, 10, -4 }, { 1067, 10, -3 }, { 11996, 10, -4 }, { -12149, 10, -4 }, { -11575, 10, -4 }, { -9226, 10, -4 }, { -10591, 10, -4 }, { 2907, 10, -4 }, { 9726, 10, -4 }, { -3343, 10, -4 }, { 9231, 10, -4 } }, z { { 1105, 10, -4 }, { 1277, 10, -4 }, { 641, 10, -4 }, { 1026, 10, -4 }, { 185, 10, -4 }, { 467, 10, -4 }, { -2, 10, -3 }, { 34, 10, -3 }, { -1206, 10, -4 }, { -964, 10, -4 }, { -1089, 10, -4 }, { -1761, 10, -4 }, { 10012, 10, -4 }, { -7635, 10, -4 }, { 10206, 10, -4 }, { -7403, 10, -4 }, { -8164, 10, -4 }, { 9437, 10, -4 }, { -7672, 10, -4 }, { 993, 10, -3 }, { 8876, 10, -4 }, { -8724, 10, -4 }, { 9081, 10, -4 }, { -8517, 10, -4 }, { -846, 10, -3 }, { 9139, 10, -4 }, { 9532, 10, -4 }, { -8013, 10, -4 }, { -10486, 10, -4 }, { 7099, 10, -4 }, { 7617, 10, -4 }, { -9967, 10, -4 }, { 8223, 10, -4 }, { -9457, 10, -4 }, { -1955, 10, -4 }, { -10461, 10, -4 }, { -2661, 10, -4 }, { 7222, 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 "00001FF600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -58985, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10149, 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 { "10968037 39 18408040719652603351", "12091667 2 18260267452333487811", "12714333 28 16805040722315242889", "13533116 47 16588011391174958200", "14123238 8 18410856559639789592", "1420 363 13398633861456539468", "14251764 46 17346598573491159078", "17834072 8 18409449193356739903", "17834076 25 18409448089555432546", "18006028 8 17203889660724211441", "20281389 69 17531242864052918780", "20621476 8 18040997306602723733", "20645477 70 18270120102177554254", "20767249 213 12396301460794664598", "21130983 4 11891336443713894294", "22224240 67 13614516355568751908", "23402539 116 18341890813821542271", "23521765 1 18341894090834051079", "33684 2 18408602556534359219", "42788 4 18411419514204767256", "57583515 80 18334859420325318953", "8209 1 18410573985156732405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24695, 10, -2 }, { 1991, 10, -2 }, { 79, 10, -2 }, { 63, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -38, 10, -2 }, { 158, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 432352, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1634, 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, 97, 20, 40, 206, 135, 9, 146, 157, 15, 88, 196, 3, 130, 112, 96, 56, 51, 168, 21, 14, 33, 173, 60, 43, 84, 13, 109, 177, 81, 211, 107, 194, 32, 89, 39, 77, 208, 8, 45, 141, 98, 57, 143, 44, 10, 126, 136, 165, 62, 106, 61, 201, 7, 74, 110, 125, 4, 200, 36, 205, 159, 133, 75, 192, 34, 83, 6, 186, 149, 103, 164, 17, 116, 128, 2, 185, 72, 119, 68, 138, 193, 42, 22, 108, 158, 104, 161, 202, 11, 31, 52, 131, 47, 181, 134, 91, 151, 187, 148, 38, 102, 58, 154, 191, 28, 64, 120, 145, 82, 180, 105, 48, 59, 16, 127, 67, 85, 23, 189, 76, 35, 142, 65, 163, 50, 54, 117, 137, 63, 140, 90, 115, 94, 26, 209, 214, 150, 121, 53, 99, 24, 203, 190, 169, 139, 78, 5, 179, 18, 197, 30, 66, 156, 170, 19, 162, 87, 37, 207, 195, 174, 55, 113, 178, 171, 73, 101, 29, 213, 129, 95, 70, 25, 199, 92, 114, 188, 80, 198, 184, 93, 79, 172, 144, 210, 123, 27, 41, 12, 69, 152, 49, 86, 166, 183, 160, 182, 122, 124, 167, 175, 118, 176, 100, 111, 155, 132, 71, 204, 153, 46, 212, 147 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "0" } }, { 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 { 9, 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 { "2", "1 11 hydrophobe", "1 12 hydrophobe" } } }, count { heavy-atom 12, 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 1 } }