PC-Compounds ::= { { id { id cid 58810131 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, o, n, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 17, 18, 18, 19, 19, 21, 21, 23, 23, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 24, 17, 29, 27, 30, 16, 20, 11, 16, 34, 20, 22, 39, 15, 22, 11, 12, 18, 12, 15, 16, 19, 31, 14, 17, 21, 20, 32, 33, 24, 23, 25, 35, 26, 36, 28, 37, 27, 38, 40, 26, 41, 42, 28, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 11344, 10, -4 }, { -42418, 10, -4 }, { -73442, 10, -4 }, { 20501, 10, -4 }, { -1761, 10, -3 }, { 41926, 10, -4 }, { -10632, 10, -4 }, { 10486, 10, -4 }, { 56937, 10, -4 }, { 34194, 10, -4 }, { 54528, 10, -4 }, { 46251, 10, -4 }, { -44793, 10, -4 }, { -34416, 10, -4 }, { 23772, 10, -4 }, { 31511, 10, -4 }, { -483, 10, -2 }, { 69481, 10, -4 }, { 6449, 10, -3 }, { -20162, 10, -4 }, { -50915, 10, -4 }, { 3034, 10, -4 }, { -57929, 10, -4 }, { 26214, 10, -4 }, { 79466, 10, -4 }, { 76974, 10, -4 }, { -64052, 10, -4 }, { -60546, 10, -4 }, { -46599, 10, -4 }, { -79294, 10, -4 }, { 48581, 10, -4 }, { -36258, 10, -4 }, { -35233, 10, -4 }, { 40408, 10, -4 }, { 71618, 10, -4 }, { 6265, 10, -3 }, { -48263, 10, -4 }, { -61114, 10, -4 }, { -14268, 10, -4 }, { 35608, 10, -4 }, { 89202, 10, -4 }, { 8477, 10, -3 }, { -64897, 10, -4 }, { -44154, 10, -4 }, { -57187, 10, -4 }, { -40903, 10, -4 }, { -86533, 10, -4 }, { -8486, 10, -3 }, { -71841, 10, -4 } }, y { { 37366, 10, -4 }, { 2276, 10, -4 }, { -23016, 10, -4 }, { -10659, 10, -4 }, { 559, 10, -4 }, { -17319, 10, -4 }, { 23091, 10, -4 }, { 11535, 10, -4 }, { -27, 10, -2 }, { 4877, 10, -4 }, { -14896, 10, -4 }, { 7257, 10, -4 }, { 6917, 10, -4 }, { 17812, 10, -4 }, { 15285, 10, -4 }, { -8248, 10, -4 }, { -34, 10, -3 }, { -29, 10, -3 }, { -24653, 10, -4 }, { 12555, 10, -4 }, { 4113, 10, -4 }, { 22351, 10, -4 }, { -10398, 10, -4 }, { 28856, 10, -4 }, { -10027, 10, -4 }, { -2218, 10, -3 }, { -13199, 10, -4 }, { -5944, 10, -4 }, { -5621, 10, -4 }, { -25358, 10, -4 }, { 16561, 10, -4 }, { 2412, 10, -3 }, { 24398, 10, -4 }, { -26275, 10, -4 }, { 9119, 10, -4 }, { -34151, 10, -4 }, { 967, 10, -3 }, { -1641, 10, -3 }, { 32585, 10, -4 }, { 34196, 10, -4 }, { -8131, 10, -4 }, { -29724, 10, -4 }, { -7601, 10, -4 }, { -16204, 10, -4 }, { -4046, 10, -4 }, { -2193, 10, -4 }, { -33485, 10, -4 }, { -16614, 10, -4 }, { -28759, 10, -4 } }, z { { 862, 10, -4 }, { -2046, 10, -3 }, { 5409, 10, -4 }, { -12469, 10, -4 }, { 1225, 10, -4 }, { -7847, 10, -4 }, { 1424, 10, -4 }, { 349, 10, -4 }, { 422, 10, -3 }, { -707, 10, -4 }, { -2152, 10, -4 }, { 4739, 10, -4 }, { 2934, 10, -4 }, { 2228, 10, -4 }, { -93, 10, -4 }, { -7532, 10, -4 }, { -8453, 10, -4 }, { 9908, 10, -4 }, { -2885, 10, -4 }, { 1578, 10, -4 }, { 15151, 10, -4 }, { 87, 10, -3 }, { -7621, 10, -4 }, { 98, 10, -4 }, { 9197, 10, -4 }, { 2814, 10, -4 }, { 4595, 10, -4 }, { 15981, 10, -4 }, { -31577, 10, -4 }, { 18212, 10, -4 }, { 9831, 10, -4 }, { -6557, 10, -4 }, { 10969, 10, -4 }, { -124, 10, -2 }, { 14918, 10, -4 }, { -7831, 10, -4 }, { 24107, 10, -4 }, { -16071, 10, -4 }, { 176, 10, -3 }, { -242, 10, -4 }, { 13624, 10, -4 }, { 2284, 10, -4 }, { 25778, 10, -4 }, { -30162, 10, -4 }, { -339, 10, -2 }, { -40278, 10, -4 }, { 17018, 10, -4 }, { 21752, 10, -4 }, { 25482, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03815F1300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 956945, 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 { 50774, 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 { "10 15 11815896765062789741", "10029044 110 12894528577635241731", "10670039 82 15213012744150607031", "11211813 128 18272931584708619502", "11828532 37 17896334677563924267", "12166972 35 17894918420998777604", "12218070 45 16987979696375656470", "12342043 65 18041845146686496929", "12559416 138 18270106933971751767", "13668630 136 18113897178229567035", "13673619 4 17967253104778129005", "13685833 64 18409731759534959136", "13782708 43 17967811652094360680", "13944108 23 8790622394031309994", "14849402 71 17274530057763537344", "15021287 119 18272928332437045469", "15064981 113 14707471612852022179", "15320294 125 17561083627211289477", "15326921 28 16628576696283007161", "15347591 1 18408888464540876913", "15350500 55 11671790342925754803", "15510800 12 18259991500004576371", "17627616 140 17604140429266994419", "17780758 139 17418092088426853425", "18643901 69 17385444341619522539", "190975 80 18413389839416288592", "19246450 95 17703239412863429001", "19303781 99 18336536187857289814", "20028762 73 18130782331459462734", "2026 5 18040714753711470755", "21033650 10 16081360809704881741", "21130935 74 18270401569365703130", "21197605 99 18342459240744924250", "21585482 111 10519718769149641939", "21585482 310 18334579061512785978", "21682296 61 18334581269853866025", "21792965 184 17916886629416041680", "22149856 69 17988370265535843576", "23522609 53 18050605972894337800", "2747138 104 18271805675858271680", "3383291 50 18335421283135966243", "34797466 226 16661208204040491357", "3711267 37 11599423859668252954", "3918712 181 8214136318685645134", "439807 62 18333735723821068999", "4461854 278 17917997200141844318", "44880568 143 17022896835494278012", "504579 68 13406791142824023091", "5718773 13 18407762547036232283", "59682541 35 18272079505998586400", "6009941 240 18262794052450054205", "6431902 208 18341045237945689509", "6691757 9 16056875837131917701", "9689198 14 12967121740602863938", "9962374 69 18270110352928281151", "999808 66 18407762543116109843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58282, 10, -2 }, { 2475, 10, -2 }, { 325, 10, -2 }, { 157, 10, -2 }, { 2, 10, -2 }, { 168, 10, -2 }, { -96, 10, -2 }, { -2382, 10, -2 }, { 71, 10, -1 }, { 116, 10, -2 }, { 45, 10, -2 }, { -357, 10, -2 }, { -68, 10, -2 }, { 142, 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 { 1263075, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3207, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 317, 128, 291, 203, 193, 360, 83, 177, 64, 261, 126, 87, 176, 338, 244, 75, 259, 339, 228, 98, 260, 365, 125, 274, 181, 22, 336, 119, 362, 349, 167, 288, 265, 357, 345, 72, 240, 15, 91, 306, 224, 230, 52, 346, 358, 153, 305, 29, 241, 114, 267, 191, 60, 68, 266, 222, 198, 327, 118, 132, 355, 283, 312, 137, 253, 257, 38, 325, 208, 307, 109, 341, 56, 252, 324, 100, 255, 194, 201, 296, 264, 363, 367, 107, 331, 301, 104, 303, 54, 319, 61, 141, 236, 218, 213, 322, 41, 313, 229, 275, 97, 169, 146, 290, 170, 354, 249, 304, 9, 348, 178, 340, 74, 309, 318, 70, 302, 16, 321, 195, 166, 110, 270, 31, 212, 149, 343, 173, 310, 4, 237, 158, 329, 69, 250, 214, 106, 223, 88, 284, 127, 78, 295, 219, 157, 101, 248, 251, 113, 112, 174, 3, 328, 19, 59, 272, 163, 210, 330, 117, 217, 86, 89, 334, 32, 364, 47, 298, 326, 73, 187, 135, 133, 225, 63, 351, 352, 199, 308, 6, 205, 311, 116, 226, 299, 188, 337, 96, 13, 48, 269, 271, 342, 280, 245, 243, 160, 353, 14, 26, 209, 292, 314, 50, 247, 145, 81, 129, 80, 235, 182, 316, 93, 347, 121, 294, 151, 359, 27, 287, 277, 171, 256, 140, 332, 200, 95, 55, 65, 165, 179, 40, 105, 239, 197, 79, 262, 43, 263, 350, 131, 285, 189, 45, 202, 333, 273, 155, 211, 44, 279, 82, 232, 8, 143, 138, 84, 156, 150, 58, 233, 62, 66, 335, 108, 120, 51, 142, 186, 67, 356, 124, 28, 20, 37, 168, 221, 297, 220, 11, 289, 85, 190, 34, 77, 238, 123, 206, 30, 254, 268, 33, 76, 161, 300, 320, 12, 185, 361, 122, 148, 24, 36, 159, 25, 246, 192, 57, 293, 92, 1, 183, 94, 323, 7, 162, 215, 21, 115, 53, 46, 216, 42, 276, 184, 258, 207, 90, 17, 103, 281, 49, 154, 39, 204, 152, 227, 144, 139, 175, 111, 18, 71, 147, 234, 23, 242, 315, 164, 5, 172, 344, 134, 102, 10, 196, 231, 136, 130, 366, 35, 180, 99, 282, 286, 278 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.06", "11 0.12", "12 -0.18", "13 -0.14", "14 0.2", "15 0.18", "16 0.62", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.57", "21 -0.15", "22 0.44", "23 -0.15", "24 -0.11", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.55", "7 -0.49", "8 -0.57", "9 0.03" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 8 15 22 24 rings", "6 13 17 21 23 27 28 rings", "6 6 9 10 11 12 16 rings", "6 9 11 18 19 25 26 rings" } } }, count { heavy-atom 30, 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 10 } } }