PC-Compounds ::= { { id { id cid 54856162 }, 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 { o, o, o, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 9, 13, 10, 24, 38, 24, 8, 8, 10, 11, 29, 15, 10, 12, 25, 14, 16, 26, 27, 28, 15, 17, 18, 24, 19, 20, 30, 22, 31, 21, 32, 23, 33, 21, 34, 35, 23, 36, 37 }, order { single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 12, below 25, parity any, 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 }, conformers { { x { { -22527, 10, -4 }, { 4804, 10, -4 }, { 20852, 10, -4 }, { 9699, 10, -4 }, { -26303, 10, -4 }, { -5344, 10, -4 }, { 7293, 10, -4 }, { -17619, 10, -4 }, { -13006, 10, -4 }, { 735, 10, -4 }, { 20131, 10, -4 }, { -17332, 10, -4 }, { -24203, 10, -4 }, { 25372, 10, -4 }, { -21836, 10, -4 }, { 27554, 10, -4 }, { -28352, 10, -4 }, { 38036, 10, -4 }, { -23617, 10, -4 }, { 4022, 10, -3 }, { 45461, 10, -4 }, { -30131, 10, -4 }, { -27764, 10, -4 }, { 17877, 10, -4 }, { -12305, 10, -4 }, { -26978, 10, -4 }, { -9964, 10, -4 }, { -18709, 10, -4 }, { 238, 10, -3 }, { 24274, 10, -4 }, { -3045, 10, -3 }, { 42465, 10, -4 }, { -21808, 10, -4 }, { 46018, 10, -4 }, { 55336, 10, -4 }, { -33403, 10, -4 }, { -29155, 10, -4 }, { 1576, 10, -3 } }, y { { -14514, 10, -4 }, { -30176, 10, -4 }, { 31483, 10, -4 }, { 18002, 10, -4 }, { -709, 10, -3 }, { -3883, 10, -4 }, { -7393, 10, -4 }, { -2277, 10, -4 }, { -18773, 10, -4 }, { -19657, 10, -4 }, { -4369, 10, -4 }, { -32168, 10, -4 }, { -981, 10, -4 }, { 8526, 10, -4 }, { 5257, 10, -4 }, { -14507, 10, -4 }, { 6557, 10, -4 }, { 11283, 10, -4 }, { 19033, 10, -4 }, { -11752, 10, -4 }, { 1144, 10, -4 }, { 20334, 10, -4 }, { 26572, 10, -4 }, { 19348, 10, -4 }, { -11843, 10, -4 }, { -31181, 10, -4 }, { -36024, 10, -4 }, { -39619, 10, -4 }, { 374, 10, -4 }, { -24738, 10, -4 }, { 1855, 10, -4 }, { 21187, 10, -4 }, { 24034, 10, -4 }, { -19639, 10, -4 }, { 3279, 10, -4 }, { 26197, 10, -4 }, { 37297, 10, -4 }, { 38708, 10, -4 } }, z { { -3932, 10, -4 }, { -2111, 10, -4 }, { -3856, 10, -4 }, { -18365, 10, -4 }, { 28774, 10, -4 }, { 23091, 10, -4 }, { -7199, 10, -4 }, { 21117, 10, -4 }, { -13549, 10, -4 }, { -696, 10, -3 }, { -2069, 10, -4 }, { -19322, 10, -4 }, { -2431, 10, -4 }, { -297, 10, -3 }, { 9817, 10, -4 }, { 3986, 10, -4 }, { -1341, 10, -3 }, { 2184, 10, -4 }, { 11087, 10, -4 }, { 9141, 10, -4 }, { 8241, 10, -4 }, { -12142, 10, -4 }, { 107, 10, -4 }, { -9229, 10, -4 }, { -22034, 10, -4 }, { -24417, 10, -4 }, { -26438, 10, -4 }, { -11406, 10, -4 }, { -11535, 10, -4 }, { 5081, 10, -4 }, { -22979, 10, -4 }, { 1524, 10, -4 }, { 20571, 10, -4 }, { 13849, 10, -4 }, { 12227, 10, -4 }, { -20678, 10, -4 }, { 1096, 10, -4 }, { -8112, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034509E200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 864224, 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 { 55964, 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 { "10708813 3 18340757166094377982", "11370993 70 18057588893958058372", "11578080 2 15031135580864824883", "11582403 64 17389919203098249069", "11640471 11 17416126075283213857", "11725454 13 17388801004025797661", "12077114 3 18335700520518246924", "121448 382 17417799613374135843", "12403259 327 17458924621228917785", "12403814 3 18340769338327366699", "12633257 1 17751106667972679169", "128993 33 18053979313195751077", "13583140 156 18113620071087143866", "18981168 100 17773061728824350887", "192875 21 18270100384003323317", "20715895 44 18267575824435053877", "22749437 52 18201431446242291028", "23419403 2 14061751304475313667", "23557571 272 16988002845975379934", "23559900 14 17561072602288982362", "4340502 62 17702404896274889507", "469060 322 17035576695532406616", "5845 1 9412937711466346015", "6992083 37 18410005538056687614" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44873, 10, -2 }, { 673, 10, -2 }, { 338, 10, -2 }, { 197, 10, -2 }, { 524, 10, -2 }, { 81, 10, -2 }, { -118, 10, -2 }, { -225, 10, -2 }, { -111, 10, -2 }, { -112, 10, -2 }, { 167, 10, -2 }, { -159, 10, -2 }, { 25, 10, -2 }, { -84, 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 { 960942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2472, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 65, 153, 71, 209, 157, 197, 206, 138, 189, 160, 27, 124, 64, 29, 163, 286, 193, 92, 221, 241, 21, 78, 200, 11, 9, 258, 35, 283, 72, 216, 4, 191, 177, 94, 46, 275, 237, 114, 159, 26, 1, 131, 57, 91, 14, 204, 245, 63, 118, 88, 288, 61, 232, 36, 107, 230, 192, 8, 164, 219, 19, 44, 178, 54, 224, 289, 201, 268, 151, 66, 93, 112, 110, 182, 76, 175, 122, 226, 13, 147, 254, 236, 215, 256, 139, 257, 101, 212, 3, 165, 42, 41, 45, 67, 271, 208, 247, 99, 186, 173, 272, 133, 169, 162, 30, 25, 108, 144, 240, 276, 60, 77, 142, 250, 155, 81, 98, 284, 243, 120, 280, 31, 213, 48, 125, 145, 52, 83, 34, 146, 28, 117, 187, 168, 40, 277, 228, 244, 179, 50, 115, 266, 252, 123, 119, 260, 85, 207, 285, 264, 149, 231, 127, 79, 74, 261, 176, 143, 198, 47, 82, 292, 141, 214, 170, 121, 278, 203, 109, 33, 223, 196, 73, 84, 154, 134, 255, 10, 140, 246, 24, 130, 103, 273, 56, 23, 259, 156, 7, 16, 217, 158, 174, 183, 172, 128, 97, 32, 225, 239, 129, 37, 234, 102, 49, 270, 62, 180, 137, 291, 282, 69, 96, 235, 106, 51, 220, 136, 18, 210, 80, 274, 262, 6, 104, 181, 39, 222, 202, 263, 281, 53, 86, 265, 227, 12, 287, 253, 17, 89, 199, 105, 150, 126, 290, 242, 5, 113, 238, 211, 116, 167, 248, 148, 38, 190, 194, 15, 161, 166, 251, 75, 269, 233, 135, 171, 43, 68, 185, 188, 249, 20, 59, 22, 279, 58, 229, 267, 195, 184, 87, 95, 152, 111, 55, 100, 90, 205, 132, 218, 70 } } } } }, 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 -0.36", "10 0.57", "11 0.12", "13 0.08", "14 0.09", "15 0.13", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "29 0.37", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 0.91", "9 0.34" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "3 3 4 24 anion", "6 11 14 16 18 20 21 rings", "6 13 15 17 19 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }