PC-Compounds ::= { { id { id cid 54734682 }, 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 }, element { s, s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 20, 20, 20, 21, 21, 22, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 15, 15, 20, 21, 24, 16, 36, 17, 19, 23, 12, 17, 29, 23, 24, 33, 22, 24, 19, 39, 40, 13, 14, 16, 15, 19, 18, 18, 30, 23, 31, 32, 22, 25, 26, 27, 34, 28, 35, 28, 37, 38 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 23428, 10, -4 }, { 21208, 10, -4 }, { -27902, 10, -4 }, { 26018, 10, -4 }, { 30128, 10, -4 }, { 35213, 10, -4 }, { -7756, 10, -4 }, { 27494, 10, -4 }, { -11823, 10, -4 }, { -28112, 10, -4 }, { 12466, 10, -4 }, { 25886, 10, -4 }, { 25453, 10, -4 }, { 24558, 10, -4 }, { 23142, 10, -4 }, { 26585, 10, -4 }, { 28686, 10, -4 }, { 28146, 10, -4 }, { 24654, 10, -4 }, { 5089, 10, -4 }, { -3927, 10, -3 }, { -37886, 10, -4 }, { -5495, 10, -4 }, { -22274, 10, -4 }, { -48728, 10, -4 }, { -46279, 10, -4 }, { -5691, 10, -3 }, { -55719, 10, -4 }, { 27789, 10, -4 }, { 29075, 10, -4 }, { 5563, 10, -4 }, { 2598, 10, -4 }, { -8879, 10, -4 }, { -49715, 10, -4 }, { -45433, 10, -4 }, { 26933, 10, -4 }, { -64298, 10, -4 }, { -62169, 10, -4 }, { 12034, 10, -4 }, { 3696, 10, -4 } }, y { { -5264, 10, -4 }, { -32777, 10, -4 }, { 3222, 10, -4 }, { 2395, 10, -3 }, { 38407, 10, -4 }, { -18289, 10, -4 }, { -3218, 10, -3 }, { 15843, 10, -4 }, { -17189, 10, -4 }, { -9943, 10, -4 }, { -15721, 10, -4 }, { 5682, 10, -4 }, { 8767, 10, -4 }, { -8201, 10, -4 }, { -15362, 10, -4 }, { 22028, 10, -4 }, { 29106, 10, -4 }, { 31911, 10, -4 }, { -14254, 10, -4 }, { -34168, 10, -4 }, { 8091, 10, -4 }, { -152, 10, -4 }, { -27794, 10, -4 }, { -909, 10, -3 }, { 18458, 10, -4 }, { 2081, 10, -4 }, { 20454, 10, -4 }, { 12384, 10, -4 }, { 13372, 10, -4 }, { 42276, 10, -4 }, { -29737, 10, -4 }, { -44758, 10, -4 }, { -14635, 10, -4 }, { 24799, 10, -4 }, { -4164, 10, -4 }, { 33482, 10, -4 }, { 28424, 10, -4 }, { 14085, 10, -4 }, { -19976, 10, -4 }, { -12633, 10, -4 } }, z { { 19409, 10, -4 }, { 7165, 10, -4 }, { 18522, 10, -4 }, { 28358, 10, -4 }, { -16866, 10, -4 }, { -24564, 10, -4 }, { -4497, 10, -4 }, { -1286, 10, -3 }, { 13126, 10, -4 }, { -3656, 10, -4 }, { -2591, 10, -3 }, { -3548, 10, -4 }, { 9892, 10, -4 }, { -614, 10, -3 }, { 5551, 10, -4 }, { 14774, 10, -4 }, { -8951, 10, -4 }, { 5808, 10, -4 }, { -19238, 10, -4 }, { 15497, 10, -4 }, { 6505, 10, -4 }, { -4703, 10, -4 }, { 6754, 10, -4 }, { 8069, 10, -4 }, { 6963, 10, -4 }, { -15832, 10, -4 }, { -4184, 10, -4 }, { -15444, 10, -4 }, { -22701, 10, -4 }, { 8868, 10, -4 }, { 25481, 10, -4 }, { 16704, 10, -4 }, { 22518, 10, -4 }, { 15721, 10, -4 }, { -24681, 10, -4 }, { 30079, 10, -4 }, { -4036, 10, -4 }, { -24022, 10, -4 }, { -3511, 10, -3 }, { -21835, 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 "03432F5A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 637646, 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 { "10937287 8 18189895494676339233", "12156800 1 14020516714830009834", "12633257 1 17605530319090303384", "13134695 92 17972593286398717219", "13965767 371 17313374673515915646", "14848178 96 18408039619909263213", "150020 26 13336388223486668889", "151778 21 18260275152513907249", "15210252 30 18048622338353437748", "15848702 68 18335698313042304270", "16067690 210 14563948928536942373", "20775530 9 9078850579359343137", "21315764 21 18335707092024458601", "21860390 5 18343016649483366518", "23559900 14 18335138665734078337", "238 59 17274270568270233054", "44317340 157 18337382744246364669", "46194498 28 18057068958123868678", "474 4 18335132073412946859", "495365 180 18335130973721899467", "513532 50 18059282159329974450", "5252454 2 18124336022948496081", "550186 7 17326639379799861572", "58260988 521 8646484069509852806", "6086070 43 18337677408319159059", "6201320 215 16826720098420225264", "6201320 77 14638195705986864696", "633830 44 18340773659122241725", "7808743 9 17829339325407258392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54437, 10, -2 }, { 1019, 10, -2 }, { 453, 10, -2 }, { 239, 10, -2 }, { 1781, 10, -2 }, { 5, 10, -1 }, { 42, 10, -2 }, { 69, 10, -1 }, { 271, 10, -2 }, { -491, 10, -2 }, { -31, 10, -2 }, { -161, 10, -2 }, { 11, 10, -2 }, { 67, 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 { 1160721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3036, 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 { 2, 122, 186, 46, 237, 340, 344, 76, 315, 99, 25, 278, 66, 40, 73, 181, 78, 196, 352, 63, 305, 257, 256, 27, 252, 90, 295, 88, 304, 26, 204, 5, 228, 343, 227, 264, 279, 36, 312, 330, 47, 30, 201, 65, 210, 341, 226, 301, 54, 354, 15, 225, 232, 249, 254, 164, 202, 280, 338, 49, 172, 156, 140, 221, 93, 199, 345, 1, 319, 87, 120, 177, 92, 183, 43, 21, 324, 7, 110, 238, 258, 74, 6, 346, 271, 289, 342, 9, 128, 154, 288, 96, 211, 320, 167, 302, 77, 207, 351, 208, 266, 97, 139, 125, 108, 260, 318, 29, 121, 188, 176, 24, 91, 233, 117, 277, 347, 124, 80, 4, 100, 148, 296, 213, 37, 52, 67, 64, 306, 8, 32, 103, 115, 229, 85, 175, 303, 113, 69, 55, 149, 50, 272, 60, 18, 114, 3, 179, 98, 45, 138, 157, 31, 147, 284, 209, 61, 292, 51, 44, 163, 82, 106, 322, 119, 94, 287, 281, 56, 16, 191, 268, 20, 293, 189, 276, 11, 192, 35, 127, 265, 118, 336, 314, 317, 155, 206, 146, 173, 86, 348, 166, 240, 241, 165, 178, 142, 105, 89, 339, 12, 323, 10, 200, 299, 310, 182, 193, 23, 333, 133, 59, 353, 84, 161, 145, 332, 48, 309, 247, 313, 216, 195, 123, 112, 22, 58, 194, 53, 239, 169, 290, 298, 269, 68, 83, 307, 300, 38, 42, 101, 350, 248, 171, 185, 217, 158, 270, 255, 325, 197, 102, 160, 81, 273, 170, 329, 57, 143, 308, 130, 275, 291, 14, 135, 107, 242, 79, 223, 13, 131, 212, 251, 274, 198, 137, 327, 219, 321, 218, 349, 116, 236, 220, 19, 126, 168, 222, 62, 151, 34, 337, 331, 70, 224, 294, 246, 174, 334, 243, 39, 33, 215, 180, 244, 152, 311, 285, 286, 28, 259, 190, 203, 144, 129, 297, 326, 75, 162, 262, 267, 95, 150, 104, 153, 134, 245, 205, 111, 235, 231, 250, 71, 132, 17, 187, 41, 261, 234, 184, 214, 316, 282, 253, 109, 328, 263, 72, 230, 136, 159, 335, 283, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.57", "11 -0.8", "12 0.06", "13 -0.01", "14 -0.09", "15 0.1", "16 0.12", "17 0.62", "18 -0.14", "19 0.72", "2 -0.29", "20 0.29", "21 0.04", "22 0.23", "23 0.57", "24 0.44", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.37", "3 -0.08", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.45", "37 0.15", "38 0.15", "39 0.37", "4 -0.53", "40 0.37", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { 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 { "11", "1 11 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 12 13 14 15 rings", "5 3 10 21 22 24 rings", "6 21 22 25 26 27 28 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 28, 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 90 } } }