PC-Compounds ::= { { id { id cid 52202779 }, 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 }, element { o, o, o, o, n, n, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 10, 18, 17, 23, 11, 15, 7, 11, 30, 13, 15, 34, 8, 9, 24, 10, 25, 26, 27, 28, 29, 12, 15, 16, 33, 14, 31, 32, 17, 19, 18, 35, 20, 36, 21, 37, 22, 38, 22, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 8, below 24, parity counterclockwise, 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 }, conformers { { x { { 37182, 10, -4 }, { -17244, 10, -4 }, { 19751, 10, -4 }, { -8625, 10, -4 }, { 15444, 10, -4 }, { -5603, 10, -4 }, { 28687, 10, -4 }, { 31226, 10, -4 }, { 30508, 10, -4 }, { 29528, 10, -4 }, { 12447, 10, -4 }, { 2161, 10, -3 }, { -19, 10, -1 }, { -27778, 10, -4 }, { -1904, 10, -4 }, { 24592, 10, -4 }, { -26491, 10, -4 }, { 34118, 10, -4 }, { -37303, 10, -4 }, { -34729, 10, -4 }, { -45541, 10, -4 }, { -44255, 10, -4 }, { -1662, 10, -3 }, { 35922, 10, -4 }, { 24344, 10, -4 }, { 41407, 10, -4 }, { 40576, 10, -4 }, { 29057, 10, -4 }, { 23274, 10, -4 }, { 7957, 10, -4 }, { -18307, 10, -4 }, { -23204, 10, -4 }, { 14563, 10, -4 }, { 1269, 10, -4 }, { 20322, 10, -4 }, { 39439, 10, -4 }, { -38415, 10, -4 }, { -34305, 10, -4 }, { -52954, 10, -4 }, { -50674, 10, -4 }, { -13662, 10, -4 }, { -2594, 10, -3 }, { -8771, 10, -4 } }, y { { -11097, 10, -4 }, { -19874, 10, -4 }, { 30214, 10, -4 }, { 31765, 10, -4 }, { 13207, 10, -4 }, { 9174, 10, -4 }, { 11778, 10, -4 }, { -2611, 10, -4 }, { 21658, 10, -4 }, { -12843, 10, -4 }, { 22238, 10, -4 }, { -24016, 10, -4 }, { 6083, 10, -4 }, { 1652, 10, -4 }, { 21635, 10, -4 }, { -29487, 10, -4 }, { -11127, 10, -4 }, { -21266, 10, -4 }, { 10474, 10, -4 }, { -15086, 10, -4 }, { 6517, 10, -4 }, { -6263, 10, -4 }, { -32725, 10, -4 }, { 14324, 10, -4 }, { -5122, 10, -4 }, { -3487, 10, -4 }, { 20909, 10, -4 }, { 31965, 10, -4 }, { 19808, 10, -4 }, { 7565, 10, -4 }, { -1781, 10, -4 }, { 14913, 10, -4 }, { -27761, 10, -4 }, { 1687, 10, -4 }, { -38311, 10, -4 }, { -21279, 10, -4 }, { 2047, 10, -3 }, { -24836, 10, -4 }, { 13387, 10, -4 }, { -9332, 10, -4 }, { -32021, 10, -4 }, { -38316, 10, -4 }, { -38375, 10, -4 } }, z { { -5877, 10, -4 }, { -5359, 10, -4 }, { -9749, 10, -4 }, { -7237, 10, -4 }, { 585, 10, -3 }, { -1286, 10, -3 }, { 11432, 10, -4 }, { 16194, 10, -4 }, { 22912, 10, -4 }, { 5217, 10, -4 }, { -4092, 10, -4 }, { 3915, 10, -4 }, { -17279, 10, -4 }, { -5933, 10, -4 }, { -8341, 10, -4 }, { -8793, 10, -4 }, { -496, 10, -4 }, { -14352, 10, -4 }, { -835, 10, -4 }, { 10041, 10, -4 }, { 9703, 10, -4 }, { 15141, 10, -4 }, { 796, 10, -4 }, { 3581, 10, -4 }, { 2437, 10, -3 }, { 20179, 10, -4 }, { 27152, 10, -4 }, { 19493, 10, -4 }, { 30932, 10, -4 }, { 9777, 10, -4 }, { -24879, 10, -4 }, { -2224, 10, -3 }, { 112, 10, -2 }, { -12952, 10, -4 }, { -13335, 10, -4 }, { -23752, 10, -4 }, { -4953, 10, -4 }, { 1477, 10, -3 }, { 13677, 10, -4 }, { 23348, 10, -4 }, { 11319, 10, -4 }, { -563, 10, -4 }, { -4338, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031C8D1B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 392575, 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 { 40603, 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 { "10064457 181 17842548824033401232", "10616163 171 17975416024925618171", "117890 22 18408599270915935443", "12156800 1 16543621786867273475", "12422481 6 18268403859822290552", "12553582 1 18408037403420880044", "12596599 1 18041000674215949449", "12633257 1 18341878676487096210", "12712778 12 17326029773575337234", "12714826 92 17458904838773173621", "12892183 10 18131070480583021697", "13402501 40 18267306439042318294", "13533116 47 18202280342797841623", "13583140 156 17631725110164897713", "13726171 33 17970079854921529996", "14178342 30 18125434469440186779", "15003188 3 18057902254877879231", "15635459 17 18338500968065623350", "15664445 248 16733846326742081749", "1813 80 17240489113042057549", "23559900 14 18409737252803438149", "445580 2 18123748656470149229", "5282274 181 18338515368985575562", "5283178 26 18059303045450090758", "6287921 2 18125166175739888562", "6823239 73 18261404368098442786", "70634741 139 17907028271029040390", "7097593 13 18192719058233691469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 83, 10, -1 }, { 397, 10, -2 }, { 171, 10, -2 }, { 392, 10, -2 }, { 22, 10, -2 }, { 37, 10, -2 }, { 199, 10, -2 }, { 299, 10, -2 }, { -24, 10, -1 }, { -75, 10, -2 }, { -62, 10, -2 }, { -57, 10, -2 }, { 181, 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 { 919535, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2494, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 72, 19, 88, 54, 136, 28, 93, 82, 112, 44, 42, 86, 91, 80, 51, 92, 10, 119, 2, 84, 110, 78, 46, 128, 3, 99, 105, 6, 108, 97, 103, 33, 57, 21, 56, 124, 37, 27, 25, 117, 133, 23, 98, 77, 50, 68, 9, 123, 5, 79, 48, 118, 73, 69, 90, 31, 45, 116, 58, 12, 104, 74, 15, 55, 70, 120, 63, 32, 131, 26, 39, 94, 81, 34, 127, 132, 126, 87, 89, 75, 61, 138, 14, 38, 83, 140, 4, 52, 137, 13, 139, 129, 115, 85, 47, 125, 71, 100, 59, 113, 16, 122, 40, 107, 130, 121, 8, 41, 43, 20, 60, 101, 11, 95, 76, 35, 62, 96, 18, 17, 114, 53, 49, 65, 30, 66, 135, 24, 7, 134, 111, 106, 64, 22, 36, 67, 109, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.28", "10 -0.04", "11 0.63", "12 -0.15", "13 0.44", "14 -0.14", "15 0.63", "16 -0.15", "17 0.08", "18 -0.01", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.57", "30 0.37", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.73", "6 -0.73", "7 0.3", "8 0.18" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 10 12 16 18 rings", "6 14 17 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 4 } } }