PC-Compounds ::= { { id { id cid 16415735 }, 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 }, element { p, o, o, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 4, 5, 7, 10, 11, 13, 14, 24, 36, 37, 19, 25, 18, 12, 18, 29, 11, 15, 16, 14, 17, 18, 26, 27, 22, 20, 28, 21, 30, 19, 31, 23, 21, 32, 33, 23, 34, 35, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 33318, 10, -4 }, { 20884, 10, -4 }, { -33607, 10, -4 }, { 18839, 10, -4 }, { 29128, 10, -4 }, { -46787, 10, -4 }, { 41474, 10, -4 }, { -2424, 10, -4 }, { -13573, 10, -4 }, { 40314, 10, -4 }, { 33407, 10, -4 }, { -26865, 10, -4 }, { 10253, 10, -4 }, { -36709, 10, -4 }, { 53016, 10, -4 }, { 3896, 10, -3 }, { -3025, 10, -3 }, { -2526, 10, -4 }, { -4348, 10, -3 }, { 58691, 10, -4 }, { 51662, 10, -4 }, { -49937, 10, -4 }, { -53324, 10, -4 }, { -29966, 10, -4 }, { -60498, 10, -4 }, { 11924, 10, -4 }, { 9109, 10, -4 }, { 58584, 10, -4 }, { -11822, 10, -4 }, { 33621, 10, -4 }, { -23187, 10, -4 }, { 68583, 10, -4 }, { 56089, 10, -4 }, { -57655, 10, -4 }, { -63782, 10, -4 }, { 13325, 10, -4 }, { 25361, 10, -4 }, { -38379, 10, -4 }, { -21278, 10, -4 }, { -2737, 10, -3 }, { -63817, 10, -4 }, { -61319, 10, -4 }, { -66916, 10, -4 } }, y { { 19202, 10, -4 }, { -1893, 10, -4 }, { -287, 10, -2 }, { 15567, 10, -4 }, { 26302, 10, -4 }, { 24287, 10, -4 }, { 28136, 10, -4 }, { 9625, 10, -4 }, { -10315, 10, -4 }, { 3652, 10, -4 }, { -5171, 10, -4 }, { -6317, 10, -4 }, { -10494, 10, -4 }, { -15569, 10, -4 }, { 222, 10, -4 }, { -17363, 10, -4 }, { 7077, 10, -4 }, { -2422, 10, -4 }, { 11219, 10, -4 }, { -12001, 10, -4 }, { -20793, 10, -4 }, { -11425, 10, -4 }, { 1968, 10, -4 }, { -32624, 10, -4 }, { 2783, 10, -3 }, { -15153, 10, -4 }, { -18261, 10, -4 }, { 6986, 10, -4 }, { -20225, 10, -4 }, { -24259, 10, -4 }, { 14803, 10, -4 }, { -1467, 10, -3 }, { -30301, 10, -4 }, { -18587, 10, -4 }, { 4498, 10, -4 }, { 22804, 10, -4 }, { 35355, 10, -4 }, { -31194, 10, -4 }, { -26962, 10, -4 }, { -43244, 10, -4 }, { 26122, 10, -4 }, { 38586, 10, -4 }, { 22809, 10, -4 } }, z { { 6813, 10, -4 }, { -10686, 10, -4 }, { 3976, 10, -4 }, { 13125, 10, -4 }, { -714, 10, -3 }, { -3678, 10, -4 }, { 15687, 10, -4 }, { -8766, 10, -4 }, { -3, 10, -1 }, { 2133, 10, -4 }, { -6061, 10, -4 }, { -1422, 10, -4 }, { -7143, 10, -4 }, { 2053, 10, -4 }, { 6767, 10, -4 }, { -9709, 10, -4 }, { -3348, 10, -4 }, { -6421, 10, -4 }, { -1802, 10, -4 }, { 3163, 10, -4 }, { -5075, 10, -4 }, { 36, 10, -2 }, { 1672, 10, -4 }, { 17192, 10, -4 }, { -1933, 10, -4 }, { 2652, 10, -4 }, { -14782, 10, -4 }, { 13184, 10, -4 }, { -1482, 10, -4 }, { -16182, 10, -4 }, { -6037, 10, -4 }, { 6766, 10, -4 }, { -7896, 10, -4 }, { 6297, 10, -4 }, { 3034, 10, -4 }, { 16792, 10, -4 }, { -6892, 10, -4 }, { 24047, 10, -4 }, { 20696, 10, -4 }, { 17018, 10, -4 }, { 8365, 10, -4 }, { -3812, 10, -4 }, { -9251, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00FA7BF700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 572008, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18408037424732296594", "11045977 3 18412544292813870502", "11089746 13 18342167830933416685", "11370993 144 18411415103057070335", "11405975 8 18409169925993401330", "11545043 162 18334579053044222691", "11796584 16 18334016060605748226", "12553582 1 15285352950888642758", "12616971 3 17632574967869748653", "13402501 40 18270960146372692125", "13583140 156 18129945692671742783", "14223995 32 18048308955975859093", "14251764 38 18335986483683307265", "14341114 176 18411985758387503168", "14420673 8 18334577893524839610", "15348495 7 18411701006060738442", "15537594 2 13623534566797841048", "17844677 252 18410581707634576635", "17868525 174 18341608175473255208", "1813 80 16805317829389556460", "19489759 90 18410575072416766455", "21033648 29 18130493189211202314", "21065198 57 18410576214266124518", "21065199 12 18339924938549703994", "21279426 13 18269556048385252733", "21315763 129 18413387640002597279", "21315764 268 18412259575633022253", "21792934 111 18335709360689713369", "21859007 373 17969210145561046941", "22122407 14 17275113838086245801", "23559900 14 18412543180480605214", "2838139 119 18201431416853338189", "3383291 50 17895762915239938539", "351380 3 15863788400395574598", "4015057 19 18201143443326974509", "4073 2 18260551155987229978", "4144715 1 18410302422975246634", "4214541 1 18409168796780837095", "5104073 3 18340492252258463939", "5364581 5 18194677292326343088", "5924683 9 18341893060691604375", "9995097 60 18342737403399308550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47227, 10, -2 }, { 1554, 10, -2 }, { 333, 10, -2 }, { 111, 10, -2 }, { 17, 10, -1 }, { 31, 10, -2 }, { -29, 10, -2 }, { 187, 10, -2 }, { -14, 10, -1 }, { 187, 10, -2 }, { -104, 10, -2 }, { -6, 10, -1 }, { -1, 10, -1 }, { 258, 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 { 982314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2691, 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, 48, 228, 223, 79, 165, 287, 137, 9, 304, 245, 29, 210, 224, 199, 75, 182, 76, 118, 33, 195, 115, 109, 148, 249, 91, 225, 235, 145, 185, 2, 184, 7, 175, 116, 77, 283, 152, 106, 306, 192, 27, 253, 134, 239, 265, 132, 45, 123, 126, 108, 187, 297, 80, 202, 156, 216, 40, 63, 273, 35, 226, 163, 286, 64, 256, 47, 42, 135, 53, 236, 62, 208, 19, 276, 282, 169, 171, 293, 153, 201, 92, 24, 206, 259, 291, 255, 300, 203, 16, 127, 141, 161, 213, 128, 196, 298, 130, 142, 138, 261, 84, 296, 215, 59, 242, 21, 288, 159, 181, 95, 43, 114, 111, 188, 252, 200, 146, 155, 112, 180, 50, 124, 257, 107, 254, 234, 289, 227, 270, 271, 292, 158, 303, 37, 57, 191, 54, 52, 198, 197, 105, 220, 299, 125, 90, 290, 246, 162, 58, 233, 97, 23, 104, 15, 183, 168, 67, 258, 38, 121, 136, 30, 166, 222, 85, 74, 274, 26, 88, 219, 247, 69, 280, 272, 190, 71, 295, 119, 262, 240, 20, 101, 61, 110, 164, 149, 204, 266, 167, 36, 244, 172, 281, 193, 12, 17, 170, 44, 232, 154, 133, 174, 189, 102, 28, 243, 73, 264, 160, 212, 305, 122, 8, 186, 251, 248, 94, 260, 284, 120, 217, 140, 150, 117, 147, 86, 139, 129, 230, 6, 176, 41, 66, 151, 82, 49, 209, 10, 103, 218, 144, 89, 194, 32, 285, 98, 268, 294, 263, 205, 231, 301, 72, 173, 22, 83, 238, 131, 11, 143, 5, 4, 250, 14, 229, 277, 100, 207, 279, 81, 177, 157, 70, 96, 3, 178, 78, 221, 34, 87, 93, 241, 211, 113, 39, 18, 237, 55, 214, 51, 25, 275, 179, 68, 267, 31, 278, 46, 65, 60, 269, 56, 13, 99, 302 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.38", "10 -0.14", "11 0.08", "12 0.12", "13 0.34", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "28 0.15", "29 0.37", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "37 0.5", "4 -0.77", "5 -0.77", "6 -0.36", "7 -0.7", "8 -0.57", "9 -0.55" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 1 4 5 7 anion", "6 10 11 15 16 20 21 rings", "6 12 14 17 19 22 23 rings" } } }, count { heavy-atom 25, 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 } } }