PC-Compounds ::= { { id { id cid 2103436 }, 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 }, element { f, o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 9, 12, 7, 10, 20, 22, 21, 23, 22, 11, 9, 10, 11, 29, 30, 15, 16, 14, 17, 14, 18, 22, 31, 32, 33, 34, 35, 36, 37, 19, 38, 19, 39, 42, 21, 40, 41, 43, 44, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -56437, 10, -4 }, { 1916, 10, -3 }, { -1703, 10, -3 }, { 15118, 10, -4 }, { -1122, 10, -3 }, { 36255, 10, -4 }, { -12708, 10, -4 }, { -255, 10, -3 }, { 6205, 10, -4 }, { -10842, 10, -4 }, { -3997, 10, -4 }, { 27805, 10, -4 }, { 32709, 10, -4 }, { 23844, 10, -4 }, { -14315, 10, -4 }, { 2645, 10, -4 }, { 40628, 10, -4 }, { 45534, 10, -4 }, { 49493, 10, -4 }, { 9822, 10, -4 }, { -5136, 10, -4 }, { 28582, 10, -4 }, { -22498, 10, -4 }, { -30908, 10, -4 }, { -25434, 10, -4 }, { -42398, 10, -4 }, { -36923, 10, -4 }, { -45404, 10, -4 }, { 7061, 10, -4 }, { 1187, 10, -4 }, { 14066, 10, -4 }, { -18119, 10, -4 }, { -5566, 10, -4 }, { -22025, 10, -4 }, { 802, 10, -4 }, { 13481, 10, -4 }, { -995, 10, -4 }, { 4377, 10, -3 }, { 52556, 10, -4 }, { 11827, 10, -4 }, { 14668, 10, -4 }, { 59476, 10, -4 }, { -664, 10, -3 }, { -933, 10, -3 }, { -29093, 10, -4 }, { -18843, 10, -4 }, { -49042, 10, -4 }, { -39255, 10, -4 } }, y { { -6679, 10, -4 }, { 21541, 10, -4 }, { 4637, 10, -3 }, { -27526, 10, -4 }, { -30234, 10, -4 }, { -3433, 10, -3 }, { 49868, 10, -4 }, { 30817, 10, -4 }, { 18739, 10, -4 }, { 34913, 10, -4 }, { 40337, 10, -4 }, { 11085, 10, -4 }, { -12393, 10, -4 }, { -1679, 10, -4 }, { 29781, 10, -4 }, { 40931, 10, -4 }, { 13135, 10, -4 }, { -10344, 10, -4 }, { 242, 10, -3 }, { -40276, 10, -4 }, { -4036, 10, -3 }, { -257, 10, -2 }, { -24355, 10, -4 }, { -31651, 10, -4 }, { -1115, 10, -3 }, { -25669, 10, -4 }, { -5167, 10, -4 }, { -12426, 10, -4 }, { 15171, 10, -4 }, { 11088, 10, -4 }, { -3676, 10, -4 }, { 3775, 10, -3 }, { 25396, 10, -4 }, { 22055, 10, -4 }, { 50458, 10, -4 }, { 39802, 10, -4 }, { 32902, 10, -4 }, { 23055, 10, -4 }, { -18586, 10, -4 }, { -41836, 10, -4 }, { -48155, 10, -4 }, { 4018, 10, -4 }, { -38486, 10, -4 }, { -5011, 10, -3 }, { -42063, 10, -4 }, { -5452, 10, -4 }, { -31334, 10, -4 }, { 5149, 10, -4 } }, z { { -1003, 10, -3 }, { -3261, 10, -4 }, { -4125, 10, -4 }, { 1136, 10, -4 }, { 10352, 10, -4 }, { 7204, 10, -4 }, { 861, 10, -3 }, { 1973, 10, -4 }, { 2024, 10, -4 }, { -7968, 10, -4 }, { 12044, 10, -4 }, { -4338, 10, -4 }, { -1436, 10, -4 }, { -344, 10, -4 }, { -21285, 10, -4 }, { 25169, 10, -4 }, { -9427, 10, -4 }, { -6523, 10, -4 }, { -10519, 10, -4 }, { 4923, 10, -4 }, { 2429, 10, -4 }, { 2738, 10, -4 }, { 5256, 10, -4 }, { -3073, 10, -4 }, { 8476, 10, -4 }, { -8247, 10, -4 }, { 3302, 10, -4 }, { -506, 10, -3 }, { 12373, 10, -4 }, { -4058, 10, -4 }, { 3889, 10, -4 }, { -27753, 10, -4 }, { -26187, 10, -4 }, { -20492, 10, -4 }, { 30248, 10, -4 }, { 24078, 10, -4 }, { 3166, 10, -3 }, { -12555, 10, -4 }, { -7468, 10, -4 }, { 15586, 10, -4 }, { -945, 10, -4 }, { -14488, 10, -4 }, { -8283, 10, -4 }, { 5134, 10, -4 }, { -5556, 10, -4 }, { 14966, 10, -4 }, { -14705, 10, -4 }, { 5769, 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 "0020188C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 736275, 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 { 35524, 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 { "10190206 1 18190770633967391862", "10439779 11 17979342394049735850", "10675989 125 18334855008803094546", "12788726 201 18337673022993538978", "13631057 29 18411984637834134020", "14466204 15 17905603664350488506", "14681490 219 18410571765228547791", "150020 26 17826811526974218243", "15210252 30 17969224615057563700", "17138139 8 17693617499928953597", "20567600 299 18051694648292115551", "20764821 26 18264478508310224095", "21344244 78 17827325849061067131", "22113638 7 18196370544348840926", "23559900 14 17905885130600334983", "3027735 51 18337955563137904681", "4403749 210 16252485891880865841", "463206 1 18337961206645972655", "50150288 127 17700972133302111597", "6287921 2 17037545929484546095", "653340 110 18339634534963570434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53463, 10, -2 }, { 877, 10, -2 }, { 807, 10, -2 }, { 139, 10, -2 }, { 62, 10, -1 }, { 585, 10, -2 }, { -2, 10, -1 }, { -595, 10, -2 }, { 323, 10, -2 }, { -234, 10, -2 }, { -226, 10, -2 }, { -18, 10, -2 }, { 163, 10, -2 }, { 113, 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 { 114464, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 298, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 263, 281, 306, 177, 248, 40, 186, 108, 321, 234, 103, 283, 38, 102, 221, 69, 280, 293, 260, 12, 52, 97, 290, 277, 299, 188, 315, 196, 204, 119, 253, 133, 28, 122, 250, 91, 213, 58, 189, 231, 136, 118, 302, 53, 245, 296, 244, 159, 169, 185, 27, 301, 268, 288, 128, 81, 325, 145, 276, 105, 322, 106, 109, 211, 48, 6, 100, 178, 42, 167, 310, 264, 218, 279, 9, 148, 176, 202, 10, 233, 17, 41, 179, 303, 255, 165, 274, 121, 131, 114, 182, 8, 200, 240, 155, 287, 7, 258, 129, 44, 82, 126, 113, 209, 140, 30, 135, 247, 68, 160, 26, 239, 271, 171, 201, 320, 183, 20, 311, 291, 21, 174, 2, 137, 300, 93, 51, 191, 127, 152, 265, 23, 87, 47, 312, 156, 217, 124, 65, 314, 158, 227, 25, 273, 224, 256, 203, 116, 18, 50, 207, 195, 316, 210, 214, 96, 54, 101, 216, 187, 35, 246, 90, 14, 98, 63, 298, 19, 151, 57, 270, 94, 67, 192, 259, 205, 99, 60, 123, 144, 319, 141, 32, 317, 110, 36, 95, 184, 223, 71, 61, 111, 249, 138, 73, 72, 206, 37, 292, 161, 45, 92, 208, 295, 85, 193, 66, 125, 146, 190, 262, 219, 150, 212, 78, 104, 275, 229, 251, 278, 269, 226, 149, 39, 168, 173, 323, 147, 194, 308, 266, 13, 77, 307, 305, 117, 162, 34, 134, 261, 11, 222, 318, 76, 289, 313, 120, 215, 3, 154, 309, 89, 180, 5, 199, 83, 286, 232, 24, 31, 304, 75, 55, 107, 197, 4, 225, 88, 115, 272, 285, 157, 166, 74, 228, 22, 235, 238, 59, 243, 252, 294, 163, 230, 175, 130, 241, 237, 257, 143, 49, 70, 132, 15, 84, 43, 46, 142, 324, 80, 86, 181, 29, 164, 170, 284, 16, 198, 153, 242, 297, 112, 139, 267, 64, 79, 254, 33, 282, 62, 220, 172, 236, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 -0.04", "11 0.11", "12 0.08", "13 0.09", "14 -0.15", "15 0.18", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.63", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.02", "31 0.15", "38 0.15", "39 0.15", "4 -0.43", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.36", "6 -0.57", "7 -0.41", "8 -0.18", "9 0.46" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 3 7 8 10 11 rings", "6 12 13 14 17 18 19 rings", "6 23 24 25 26 27 28 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 1 } } }