PC-Compounds ::= { { id { id cid 54691670 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 24, 25, 25, 25 }, aid2 { 10, 15, 15, 18, 16, 41, 22, 23, 9, 22, 27, 12, 23, 28, 26, 10, 13, 16, 12, 14, 20, 17, 15, 26, 19, 25, 21, 24, 29, 23, 30, 31, 24, 32, 33, 34, 35, 22, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, 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, 39, 40, 41 }, conformers { { x { { -1577, 10, -3 }, { -9223, 10, -4 }, { -23584, 10, -4 }, { -38245, 10, -4 }, { 16524, 10, -4 }, { -29828, 10, -4 }, { 19757, 10, -4 }, { -21889, 10, -4 }, { -24409, 10, -4 }, { -22522, 10, -4 }, { 30884, 10, -4 }, { 26911, 10, -4 }, { -20332, 10, -4 }, { 37909, 10, -4 }, { -15407, 10, -4 }, { -25893, 10, -4 }, { 2996, 10, -3 }, { 7897, 10, -4 }, { 40961, 10, -4 }, { 2763, 10, -3 }, { -31146, 10, -4 }, { -33414, 10, -4 }, { 15144, 10, -4 }, { 36987, 10, -4 }, { 42288, 10, -4 }, { -21192, 10, -4 }, { -31145, 10, -4 }, { 17752, 10, -4 }, { 27251, 10, -4 }, { 12956, 10, -4 }, { 8013, 10, -4 }, { 46426, 10, -4 }, { 32055, 10, -4 }, { 16765, 10, -4 }, { 31274, 10, -4 }, { -33946, 10, -4 }, { 39364, 10, -4 }, { 49193, 10, -4 }, { 33666, 10, -4 }, { 47614, 10, -4 }, { -26393, 10, -4 } }, y { { 5798, 10, -4 }, { 34062, 10, -4 }, { -23428, 10, -4 }, { -28169, 10, -4 }, { 29824, 10, -4 }, { -7734, 10, -4 }, { 11263, 10, -4 }, { 2824, 10, -3 }, { -1, 10, -4 }, { -5534, 10, -4 }, { -10238, 10, -4 }, { 2249, 10, -4 }, { 13563, 10, -4 }, { -18972, 10, -4 }, { 18011, 10, -4 }, { -18962, 10, -4 }, { 5998, 10, -4 }, { 30557, 10, -4 }, { -15224, 10, -4 }, { -14306, 10, -4 }, { -26501, 10, -4 }, { -20971, 10, -4 }, { 23941, 10, -4 }, { -2739, 10, -4 }, { -32396, 10, -4 }, { 2167, 10, -3 }, { -3496, 10, -4 }, { 7986, 10, -4 }, { 15436, 10, -4 }, { 40004, 10, -4 }, { 24538, 10, -4 }, { -21903, 10, -4 }, { -722, 10, -3 }, { -14492, 10, -4 }, { -24182, 10, -4 }, { -36848, 10, -4 }, { 166, 10, -4 }, { -31417, 10, -4 }, { -38501, 10, -4 }, { -37954, 10, -4 }, { -32731, 10, -4 } }, z { { 20259, 10, -4 }, { 11991, 10, -4 }, { 25248, 10, -4 }, { -19851, 10, -4 }, { -5163, 10, -4 }, { -13244, 10, -4 }, { 887, 10, -3 }, { -25171, 10, -4 }, { -3077, 10, -4 }, { 942, 10, -3 }, { 5411, 10, -4 }, { 627, 10, -4 }, { -3856, 10, -4 }, { -289, 10, -3 }, { 8224, 10, -4 }, { 12469, 10, -4 }, { -12458, 10, -4 }, { 17058, 10, -4 }, { -15974, 10, -4 }, { 1944, 10, -3 }, { 2666, 10, -4 }, { -11127, 10, -4 }, { 5533, 10, -4 }, { -20758, 10, -4 }, { 1981, 10, -4 }, { -1563, 10, -3 }, { -22374, 10, -4 }, { 18272, 10, -4 }, { -16955, 10, -4 }, { 19289, 10, -4 }, { 26184, 10, -4 }, { -22579, 10, -4 }, { 26533, 10, -4 }, { 20864, 10, -4 }, { 22336, 10, -4 }, { 4326, 10, -4 }, { -30951, 10, -4 }, { 10423, 10, -4 }, { 4863, 10, -4 }, { -5821, 10, -4 }, { 25725, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342875600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635133, 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 { 45742, 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 { "10928967 22 18272103698695861638", "12156800 1 12912156964771682082", "12363563 72 17988351564720845620", "12553582 1 18341344360938063082", "13947920 24 16593407991833456238", "14114207 22 16235033832689836506", "14659021 117 18054206753700276200", "14918310 93 15369546146767753339", "150020 26 13971200134931939645", "15664445 248 17607805307622453965", "17809404 112 18128514038575292682", "20775530 9 18341337785258639326", "21285901 2 17829859351879270285", "21315764 21 16300052520764112866", "23728640 28 17911246009414706224", "238 59 18117837935251519682", "70251023 43 18340766043713280979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51022, 10, -2 }, { 798, 10, -2 }, { 453, 10, -2 }, { 236, 10, -2 }, { 639, 10, -2 }, { 92, 10, -2 }, { -28, 10, -2 }, { -709, 10, -2 }, { -265, 10, -2 }, { -215, 10, -2 }, { 34, 10, -2 }, { -87, 10, -2 }, { 2, 10, -2 }, { 2, 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 { 107965, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 129, 45, 40, 10, 11, 198, 167, 109, 150, 188, 168, 172, 148, 108, 220, 42, 224, 61, 223, 55, 48, 130, 2, 189, 85, 123, 100, 5, 21, 173, 212, 91, 213, 87, 68, 156, 195, 215, 154, 20, 84, 222, 26, 126, 76, 1, 137, 62, 169, 141, 15, 30, 216, 27, 6, 160, 151, 72, 187, 34, 205, 134, 221, 208, 120, 95, 65, 119, 170, 74, 107, 153, 23, 144, 211, 186, 103, 174, 97, 69, 94, 115, 152, 7, 225, 105, 201, 43, 127, 147, 64, 165, 52, 81, 99, 77, 102, 70, 104, 139, 4, 80, 176, 12, 203, 158, 110, 25, 199, 39, 67, 46, 180, 101, 18, 197, 132, 121, 118, 125, 19, 114, 106, 90, 145, 86, 227, 47, 54, 157, 131, 71, 112, 146, 82, 184, 58, 128, 29, 204, 166, 78, 66, 59, 93, 63, 17, 161, 192, 44, 175, 185, 122, 116, 219, 155, 83, 37, 140, 202, 218, 133, 177, 162, 181, 149, 164, 73, 57, 14, 136, 124, 179, 75, 207, 206, 79, 38, 178, 117, 135, 182, 171, 89, 111, 183, 209, 31, 226, 193, 8, 22, 196, 210, 214, 50, 9, 163, 53, 96, 190, 16, 49, 138, 24, 13, 191, 113, 33, 217, 28, 88, 36, 159, 56, 194, 32, 60, 35, 98, 41, 92, 143, 200, 142, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.01", "11 -0.14", "12 0.12", "13 0.02", "14 -0.14", "15 0.1", "16 0.12", "17 -0.15", "18 0.29", "19 -0.15", "2 -0.29", "20 0.14", "21 -0.14", "22 0.62", "23 0.57", "24 -0.15", "25 0.14", "26 0.54", "27 0.37", "28 0.37", "29 0.15", "3 -0.53", "32 0.15", "36 0.15", "37 0.15", "4 -0.57", "41 0.45", "5 -0.57", "6 -0.49", "7 -0.55", "8 -0.56", "9 0.06" } }, { 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 { 5, 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 { "9", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 9 10 13 15 rings", "6 11 12 14 17 19 24 rings", "6 6 9 10 16 21 22 rings" } } }, count { heavy-atom 26, 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 27 } } }