PC-Compounds ::= { { id { id cid 54737159 }, 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 }, element { s, s, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 22, 24, 24, 24 }, aid2 { 10, 14, 14, 16, 19, 13, 36, 18, 23, 11, 18, 25, 12, 23, 29, 11, 14, 11, 13, 19, 20, 17, 21, 22, 24, 23, 26, 27, 18, 28, 21, 22, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -28949, 10, -4 }, { -12307, 10, -4 }, { 227, 10, -2 }, { -43809, 10, -4 }, { -25657, 10, -4 }, { 15068, 10, -4 }, { -19987, 10, -4 }, { 16352, 10, -4 }, { -15077, 10, -4 }, { -29224, 10, -4 }, { -21311, 10, -4 }, { 24355, 10, -4 }, { -36242, 10, -4 }, { -18394, 10, -4 }, { 40138, 10, -4 }, { 388, 10, -3 }, { -35026, 10, -4 }, { -26516, 10, -4 }, { 2735, 10, -3 }, { 29251, 10, -4 }, { 35242, 10, -4 }, { 37141, 10, -4 }, { 12451, 10, -4 }, { 4857, 10, -3 }, { -14099, 10, -4 }, { 2463, 10, -4 }, { 8842, 10, -4 }, { -40117, 10, -4 }, { 13228, 10, -4 }, { 27377, 10, -4 }, { 3749, 10, -3 }, { 40887, 10, -4 }, { 42255, 10, -4 }, { 54348, 10, -4 }, { 55768, 10, -4 }, { -47955, 10, -4 } }, y { { -16011, 10, -4 }, { -3703, 10, -3 }, { 8541, 10, -4 }, { 9279, 10, -4 }, { 34559, 10, -4 }, { -29405, 10, -4 }, { 12242, 10, -4 }, { -14096, 10, -4 }, { -11319, 10, -4 }, { -188, 10, -4 }, { 327, 10, -4 }, { -3703, 10, -4 }, { 11005, 10, -4 }, { -20687, 10, -4 }, { 16745, 10, -4 }, { -34525, 10, -4 }, { 22606, 10, -4 }, { 23752, 10, -4 }, { 7496, 10, -4 }, { -468, 10, -3 }, { 1772, 10, -3 }, { 5545, 10, -4 }, { -25848, 10, -4 }, { 27678, 10, -4 }, { 12336, 10, -4 }, { -30223, 10, -4 }, { -44205, 10, -4 }, { 31604, 10, -4 }, { -12555, 10, -4 }, { -13017, 10, -4 }, { 26402, 10, -4 }, { 469, 10, -3 }, { 35113, 10, -4 }, { 32663, 10, -4 }, { 23768, 10, -4 }, { 17812, 10, -4 } }, z { { -11963, 10, -4 }, { 2367, 10, -4 }, { 22649, 10, -4 }, { -21964, 10, -4 }, { 14187, 10, -4 }, { -10089, 10, -4 }, { 1261, 10, -3 }, { 7683, 10, -4 }, { 9443, 10, -4 }, { -5605, 10, -4 }, { 5684, 10, -4 }, { 2361, 10, -4 }, { -10648, 10, -4 }, { 81, 10, -3 }, { -8177, 10, -4 }, { 10341, 10, -4 }, { -4002, 10, -4 }, { 838, 10, -3 }, { 10117, 10, -4 }, { -10663, 10, -4 }, { 4848, 10, -4 }, { -15933, 10, -4 }, { 1375, 10, -4 }, { -13812, 10, -4 }, { 20874, 10, -4 }, { 20295, 10, -4 }, { 11535, 10, -4 }, { -7285, 10, -4 }, { 17244, 10, -4 }, { -17278, 10, -4 }, { 10985, 10, -4 }, { -261, 10, -2 }, { -18775, 10, -4 }, { -5954, 10, -4 }, { -21084, 10, -4 }, { -24124, 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 "0343390700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524646, 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 { 45754, 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 { "10498660 4 18339920523323382172", "11370993 70 18408598171478206284", "11640471 11 17531794874629594178", "12156800 1 11945556823517033187", "12788726 201 18046056327101227003", "13947920 24 17908714165397351048", "13965767 371 17458896076992287326", "14123250 116 18342181029383832033", "14468879 13 17822007576052265429", "151778 21 18050304582227303945", "15475509 35 12316883865461027285", "20465049 17 17767433208642894699", "21315764 21 17758103805353425101", "21860390 5 17693088561779279703", "21864079 5 18334019406015415444", "22749437 52 18336256877538613428", "22907989 373 18193844974761019926", "235170 7 16988846128628652068", "23558518 356 18196652900368801851", "238 59 18131064913783172958", "469060 322 17680164142050098443", "474 4 18191021201673682679", "5048184 11 18408325483941552460", "56633871 153 8430320143091761637", "6034566 193 18114755914028334949", "7808743 9 18189901001135772484", "84936 182 18269829818206679483", "9981440 41 18335690684975152794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46178, 10, -2 }, { 866, 10, -2 }, { 451, 10, -2 }, { 167, 10, -2 }, { 533, 10, -2 }, { 198, 10, -2 }, { 5, 10, -2 }, { -776, 10, -2 }, { 381, 10, -2 }, { -191, 10, -2 }, { -76, 10, -2 }, { 1, 10, -2 }, { -68, 10, -2 }, { -71, 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 { 976211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2624, 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 { 1, 178, 50, 222, 13, 129, 4, 75, 32, 254, 187, 141, 66, 134, 56, 110, 195, 269, 120, 255, 123, 192, 271, 44, 36, 58, 183, 190, 257, 27, 31, 42, 244, 137, 80, 188, 261, 103, 161, 29, 251, 215, 136, 236, 37, 71, 277, 248, 272, 98, 240, 28, 162, 104, 258, 224, 14, 45, 163, 143, 217, 115, 174, 138, 148, 214, 69, 90, 158, 179, 128, 121, 82, 180, 43, 79, 212, 276, 154, 10, 49, 250, 229, 76, 89, 18, 108, 153, 46, 41, 151, 253, 33, 267, 97, 116, 201, 181, 219, 114, 57, 100, 264, 119, 5, 77, 140, 25, 55, 30, 233, 74, 260, 211, 109, 85, 9, 275, 34, 83, 155, 268, 159, 40, 35, 105, 38, 122, 270, 2, 166, 200, 111, 176, 59, 127, 132, 48, 259, 17, 39, 193, 172, 274, 126, 133, 21, 16, 15, 93, 86, 246, 8, 249, 263, 60, 54, 64, 243, 47, 239, 218, 177, 62, 220, 169, 19, 78, 70, 147, 51, 223, 256, 139, 186, 88, 164, 94, 227, 221, 184, 226, 72, 61, 95, 99, 22, 12, 198, 144, 63, 252, 182, 130, 165, 235, 168, 124, 266, 206, 160, 238, 3, 146, 53, 7, 196, 107, 11, 171, 207, 185, 20, 241, 156, 102, 203, 225, 117, 92, 67, 26, 209, 157, 106, 84, 173, 149, 242, 145, 73, 197, 234, 231, 52, 131, 191, 24, 65, 204, 247, 6, 199, 245, 101, 205, 170, 91, 279, 210, 68, 265, 208, 87, 232, 237, 142, 189, 96, 150, 167, 262, 202, 152, 216, 228, 23, 175, 213, 118, 194, 112, 135, 278, 125, 113, 81, 230, 273 } } } } }, 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 -0.08", "10 -0.01", "11 0.29", "12 0.12", "13 0.12", "14 0.43", "15 -0.14", "16 0.29", "17 -0.14", "18 0.62", "19 0.19", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 0.14", "25 0.37", "28 0.15", "29 0.37", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "36 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.57" } }, { 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 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 9 10 11 14 rings", "6 12 15 19 20 21 22 rings", "6 7 10 11 13 17 18 rings" } } }, count { heavy-atom 24, 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 } } }