PC-Compounds ::= { { id { id cid 65869 }, 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 { br, s, s, s, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 24 }, aid2 { 23, 5, 6, 7, 13, 14, 18, 24, 25, 22, 31, 15, 22, 19, 25, 25, 26, 26, 40, 41, 26, 42, 43, 16, 17, 15, 27, 28, 29, 30, 20, 32, 21, 33, 19, 34, 35, 24, 23, 36, 23, 37, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, 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 { { 206, 10, -4 }, { -32986, 10, -4 }, { 13074, 10, -4 }, { 40561, 10, -4 }, { -33062, 10, -4 }, { -4545, 10, -3 }, { -22994, 10, -4 }, { -985, 10, -3 }, { 21419, 10, -4 }, { 17758, 10, -4 }, { 135, 10, -3 }, { 8822, 10, -4 }, { -23853, 10, -4 }, { 14108, 10, -4 }, { 1345, 10, -4 }, { -14329, 10, -4 }, { -26394, 10, -4 }, { 29562, 10, -4 }, { 31539, 10, -4 }, { -7122, 10, -4 }, { -19187, 10, -4 }, { -12428, 10, -4 }, { -955, 10, -3 }, { 4268, 10, -3 }, { 25091, 10, -4 }, { 9689, 10, -4 }, { 15758, 10, -4 }, { 22585, 10, -4 }, { 2358, 10, -4 }, { -497, 10, -4 }, { -25141, 10, -4 }, { -12405, 10, -4 }, { -33786, 10, -4 }, { 30701, 10, -4 }, { 37064, 10, -4 }, { 335, 10, -4 }, { -2118, 10, -3 }, { -705, 10, -3 }, { 51689, 10, -4 }, { 847, 10, -4 }, { -4577, 10, -4 }, { 2523, 10, -4 }, { 14172, 10, -4 } }, y { { 40985, 10, -4 }, { -9189, 10, -4 }, { -24754, 10, -4 }, { 7581, 10, -4 }, { -19477, 10, -4 }, { -3995, 10, -4 }, { -14124, 10, -4 }, { -29451, 10, -4 }, { 2083, 10, -4 }, { 20663, 10, -4 }, { 27131, 10, -4 }, { 5611, 10, -4 }, { 4617, 10, -4 }, { -31376, 10, -4 }, { -38787, 10, -4 }, { 2548, 10, -4 }, { 17238, 10, -4 }, { -1741, 10, -3 }, { -6983, 10, -4 }, { 13441, 10, -4 }, { 28129, 10, -4 }, { -2355, 10, -3 }, { 26232, 10, -4 }, { -5725, 10, -4 }, { 10311, 10, -4 }, { 18253, 10, -4 }, { -23268, 10, -4 }, { -38279, 10, -4 }, { -43292, 10, -4 }, { -47091, 10, -4 }, { -1031, 10, -3 }, { -7304, 10, -4 }, { 18911, 10, -4 }, { -12802, 10, -4 }, { -25349, 10, -4 }, { 11793, 10, -4 }, { 38026, 10, -4 }, { -25113, 10, -4 }, { -11694, 10, -4 }, { 36854, 10, -4 }, { 24194, 10, -4 }, { 3713, 10, -4 }, { -2293, 10, -4 } }, z { { -20824, 10, -4 }, { 1753, 10, -4 }, { -17266, 10, -4 }, { 10748, 10, -4 }, { -8466, 10, -4 }, { 7044, 10, -4 }, { 14698, 10, -4 }, { 2567, 10, -4 }, { -5732, 10, -4 }, { 8656, 10, -4 }, { 25198, 10, -4 }, { 24076, 10, -4 }, { -445, 10, -3 }, { -406, 10, -4 }, { 3253, 10, -4 }, { -14278, 10, -4 }, { 633, 10, -4 }, { -1823, 10, -3 }, { -7718, 10, -4 }, { -19176, 10, -4 }, { -4265, 10, -4 }, { 13654, 10, -4 }, { -14169, 10, -4 }, { 138, 10, -4 }, { 3839, 10, -4 }, { 18722, 10, -4 }, { 6748, 10, -4 }, { 183, 10, -4 }, { 13212, 10, -4 }, { -3666, 10, -4 }, { 24, 10, -1 }, { -18367, 10, -4 }, { 8405, 10, -4 }, { -28098, 10, -4 }, { -17442, 10, -4 }, { -26912, 10, -4 }, { -237, 10, -4 }, { 23149, 10, -4 }, { 254, 10, -4 }, { 22358, 10, -4 }, { 32884, 10, -4 }, { 31801, 10, -4 }, { 20668, 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 "0001014D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 469945, 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 { 50823, 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 { "10366900 7 18200310060145655764", "12156800 1 15970549759533985294", "12633257 1 18271528722664452938", "13402501 40 18413107285896553066", "14251745 187 18410852148708616971", "15322687 12 16746769603978351981", "15664445 248 18113620088430920013", "17093844 170 18408040710429659621", "19930381 70 17774730740500128743", "20600515 1 17677040373443446573", "20905425 154 18192707852073315599", "23526113 38 18056180394020017828", "238 59 18055602149413716839", "2803657 2 16754658582954459478", "35225 105 17465330470540891670", "3524813 1 18411987948626087062", "445580 8 15960048813566666146", "469060 322 17900298283884906115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51093, 10, -2 }, { 61, 10, -1 }, { 498, 10, -2 }, { 223, 10, -2 }, { 155, 10, -2 }, { 34, 10, -2 }, { -48, 10, -2 }, { 86, 10, -2 }, { 1, 10, -2 }, { -123, 10, -2 }, { 78, 10, -2 }, { 42, 10, -2 }, { -125, 10, -2 }, { 194, 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 { 1010714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 309, 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, 106, 14, 173, 316, 16, 168, 47, 141, 6, 20, 62, 128, 89, 265, 294, 284, 68, 71, 121, 300, 5, 42, 307, 152, 15, 251, 70, 50, 198, 164, 136, 273, 12, 107, 302, 67, 214, 7, 248, 188, 299, 37, 204, 256, 274, 180, 286, 249, 194, 57, 13, 293, 240, 318, 65, 172, 189, 73, 9, 134, 233, 310, 38, 270, 239, 39, 242, 149, 202, 60, 171, 108, 133, 254, 150, 207, 279, 72, 257, 3, 119, 82, 212, 163, 85, 116, 321, 154, 226, 110, 305, 83, 33, 190, 69, 53, 320, 306, 36, 35, 158, 123, 115, 219, 314, 184, 264, 10, 64, 55, 313, 4, 2, 203, 27, 159, 8, 283, 319, 160, 258, 24, 100, 206, 135, 58, 272, 48, 247, 25, 197, 54, 49, 155, 244, 86, 304, 56, 11, 217, 145, 199, 261, 144, 148, 175, 161, 263, 282, 46, 174, 213, 21, 66, 118, 167, 113, 61, 91, 303, 223, 280, 200, 296, 81, 40, 185, 292, 18, 126, 127, 312, 43, 177, 285, 142, 125, 140, 137, 124, 238, 34, 221, 41, 101, 229, 153, 298, 252, 208, 76, 29, 311, 157, 183, 99, 30, 295, 210, 19, 52, 241, 271, 138, 132, 211, 22, 23, 235, 96, 28, 95, 63, 255, 232, 84, 220, 234, 109, 170, 281, 179, 169, 291, 230, 178, 139, 315, 243, 17, 79, 288, 216, 215, 196, 44, 268, 250, 147, 90, 181, 224, 32, 80, 102, 112, 266, 31, 103, 111, 122, 277, 228, 245, 187, 262, 151, 156, 98, 309, 191, 231, 166, 120, 278, 162, 267, 88, 246, 77, 259, 104, 308, 94, 78, 227, 129, 297, 97, 87, 51, 269, 176, 114, 218, 260, 130, 131, 74, 236, 192, 276, 26, 117, 75, 222, 289, 275, 195, 93, 317, 287, 45, 182, 186, 92, 253, 322, 193, 143, 290, 105, 301, 225, 209, 237, 59, 205, 201, 165, 146 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.11", "10 -0.58", "11 -0.85", "12 -0.85", "13 -0.01", "14 0.23", "15 0.25", "16 -0.15", "17 -0.15", "18 0.41", "19 0.05", "2 1.45", "20 -0.15", "21 -0.15", "22 0.63", "23 0.11", "24 -0.11", "25 0.5", "26 0.55", "3 -0.46", "31 0.42", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.06", "39 0.15", "4 -0.08", "40 0.4", "41 0.4", "42 0.4", "43 0.4", "5 -0.65", "6 -0.65", "7 -0.79", "8 -0.7", "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 { 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 { "10", "1 1 hydrophobe", "1 11 donor", "1 12 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "4 10 11 12 26 cation", "5 4 9 19 24 25 rings", "6 13 16 17 20 21 23 rings" } } }, count { heavy-atom 26, 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 6 } } }