PC-Compounds ::= { { id { id cid 4369484 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, s, o, o, n, c, c, c, c, c, c, 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, 8, 10, 10 }, aid2 { 6, 9, 10, 22, 9, 11, 11, 20, 21, 7, 12, 13, 11, 14, 15, 9, 10, 16, 17, 18, 19 }, order { single, single, single, single, double, double, 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 }, conformers { { x { { -3718, 10, -4 }, { -41046, 10, -4 }, { -1562, 10, -3 }, { 3465, 10, -3 }, { 47161, 10, -4 }, { 10076, 10, -4 }, { 2337, 10, -3 }, { -30631, 10, -4 }, { -17195, 10, -4 }, { -4239, 10, -3 }, { 35343, 10, -4 }, { 10523, 10, -4 }, { 8267, 10, -4 }, { 25241, 10, -4 }, { 23044, 10, -4 }, { -3197, 10, -3 }, { -30598, 10, -4 }, { -42897, 10, -4 }, { -51776, 10, -4 }, { 55993, 10, -4 }, { 47515, 10, -4 }, { -41369, 10, -4 } }, y { { -1219, 10, -3 }, { 9585, 10, -4 }, { 9297, 10, -4 }, { 13529, 10, -4 }, { -3817, 10, -4 }, { -754, 10, -4 }, { -6993, 10, -4 }, { -9126, 10, -4 }, { -2089, 10, -4 }, { 39, 10, -3 }, { 2169, 10, -4 }, { 2271, 10, -4 }, { 8275, 10, -4 }, { -16058, 10, -4 }, { -9896, 10, -4 }, { -14579, 10, -4 }, { -16541, 10, -4 }, { 7656, 10, -4 }, { -5238, 10, -4 }, { 1119, 10, -4 }, { -13259, 10, -4 }, { -1095, 10, -4 } }, z { { 943, 10, -4 }, { 13964, 10, -4 }, { -8641, 10, -4 }, { -366, 10, -3 }, { 4753, 10, -4 }, { -132, 10, -3 }, { 2784, 10, -4 }, { -3672, 10, -4 }, { -4417, 10, -4 }, { -1674, 10, -4 }, { 94, 10, -3 }, { -11843, 10, -4 }, { 462, 10, -3 }, { -3114, 10, -4 }, { 13364, 10, -4 }, { -13092, 10, -4 }, { 4411, 10, -4 }, { -9846, 10, -4 }, { -1588, 10, -4 }, { 3991, 10, -4 }, { 8461, 10, -4 }, { 2207, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0042AC4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 132207, 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 { 10148, 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 { "11062470 55 14261350275713192534", "114248 4 14045737132080147875", "12346645 44 18272654506981769955", "12932764 1 15697707151650191199", "14123260 362 17775017768927146761", "14445660 50 18411705387365217059", "17834072 33 18201151157098515023", "18186145 218 18411982429698334022", "190213 19 14405187295720864886", "20645477 70 17823398423527643547", "20711983 171 17417816102164794905", "21119208 17 14476961194320861402", "22485316 2 10665223765365047458", "23402539 116 17703782617881232948", "449060 50 18343310236763639235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21735, 10, -2 }, { 97, 10, -1 }, { 122, 10, -2 }, { 93, 10, -2 }, { 344, 10, -2 }, { 9, 10, -2 }, { 8, 10, -2 }, { 247, 10, -2 }, { 158, 10, -2 }, { -5, 10, -1 }, { 1, 10, -1 }, { -49, 10, -2 }, { 2, 10, -1 }, { -86, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38351, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1428, 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, 134, 29, 192, 55, 9, 238, 230, 63, 181, 96, 38, 229, 172, 142, 141, 234, 40, 140, 225, 188, 28, 153, 175, 210, 13, 15, 2, 186, 116, 8, 39, 137, 6, 146, 124, 51, 106, 194, 114, 213, 68, 36, 205, 33, 70, 160, 12, 189, 14, 10, 42, 135, 219, 129, 16, 120, 126, 214, 110, 97, 178, 127, 196, 171, 80, 164, 149, 203, 52, 200, 221, 151, 57, 215, 66, 226, 95, 93, 161, 37, 121, 217, 103, 46, 152, 43, 73, 147, 77, 123, 143, 150, 90, 138, 155, 122, 233, 86, 193, 202, 24, 59, 91, 50, 5, 21, 54, 208, 228, 11, 177, 64, 81, 130, 7, 133, 92, 170, 232, 20, 32, 113, 184, 231, 131, 45, 235, 180, 154, 206, 48, 109, 78, 162, 211, 222, 85, 198, 167, 69, 18, 118, 111, 58, 88, 112, 179, 94, 176, 49, 17, 23, 34, 53, 156, 101, 144, 79, 128, 35, 71, 174, 195, 27, 25, 47, 168, 67, 22, 182, 169, 105, 197, 136, 31, 207, 139, 185, 74, 62, 4, 117, 44, 201, 75, 157, 102, 107, 224, 212, 145, 132, 108, 218, 237, 26, 83, 204, 119, 76, 30, 87, 236, 166, 3, 41, 82, 220, 61, 98, 183, 84, 216, 173, 60, 148, 100, 56, 227, 99, 104, 199, 115, 65, 89, 159, 209, 125, 190, 19, 72, 163, 187, 158, 191, 165, 223 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.37", "10 0.23", "11 0.57", "2 -0.41", "20 0.37", "21 0.37", "22 0.18", "3 -0.57", "4 -0.57", "5 -0.8", "6 0.23", "7 0.06", "8 0.06", "9 0.65" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "2", "1 4 acceptor", "1 5 donor" } } }, count { heavy-atom 11, 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 2 } } }