PC-Compounds ::= { { id { id cid 70197324 }, 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, 50, 51, 52, 53, 54, 55 }, element { n, n, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 7, 9, 14, 14, 26, 21, 25, 48, 23, 24, 24, 25, 26, 27, 8, 30, 31, 10, 11, 13, 32, 33, 16, 18, 12, 34, 15, 17, 19, 35, 36, 22, 20, 23, 17, 37, 38, 39, 40, 41, 42, 43, 44, 21, 45, 24, 27, 46, 47, 28, 29, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 27402, 10, -4 }, { 38825, 10, -4 }, { -5965, 10, -3 }, { -34043, 10, -4 }, { -582, 10, -2 }, { 40924, 10, -4 }, { 23807, 10, -4 }, { 12448, 10, -4 }, { 2603, 10, -3 }, { 13783, 10, -4 }, { 38, 10, -3 }, { -10351, 10, -4 }, { 39577, 10, -4 }, { 32035, 10, -4 }, { -22858, 10, -4 }, { 3051, 10, -4 }, { -9015, 10, -4 }, { 26607, 10, -4 }, { 49758, 10, -4 }, { -34886, 10, -4 }, { -46303, 10, -4 }, { 29333, 10, -4 }, { -23026, 10, -4 }, { -45682, 10, -4 }, { -66354, 10, -4 }, { 42916, 10, -4 }, { 34067, 10, -4 }, { -81047, 10, -4 }, { 50471, 10, -4 }, { 32766, 10, -4 }, { 207, 10, -2 }, { 18759, 10, -4 }, { 21943, 10, -4 }, { -512, 10, -4 }, { 43754, 10, -4 }, { 38128, 10, -4 }, { 3945, 10, -4 }, { -17006, 10, -4 }, { 29221, 10, -4 }, { 34795, 10, -4 }, { 25777, 10, -4 }, { 45893, 10, -4 }, { 58921, 10, -4 }, { 52487, 10, -4 }, { -35717, 10, -4 }, { 23727, 10, -4 }, { -13892, 10, -4 }, { -63801, 10, -4 }, { 32381, 10, -4 }, { -84581, 10, -4 }, { -84354, 10, -4 }, { -85787, 10, -4 }, { 4372, 10, -3 }, { 58469, 10, -4 }, { 54993, 10, -4 } }, y { { -8792, 10, -4 }, { 4436, 10, -4 }, { 6218, 10, -4 }, { -17263, 10, -4 }, { -15494, 10, -4 }, { -3429, 10, -4 }, { 239, 10, -3 }, { 10083, 10, -4 }, { -22321, 10, -4 }, { 23626, 10, -4 }, { 3534, 10, -4 }, { 10526, 10, -4 }, { -29301, 10, -4 }, { -6857, 10, -4 }, { 3743, 10, -4 }, { 30618, 10, -4 }, { 24068, 10, -4 }, { 30851, 10, -4 }, { -21747, 10, -4 }, { 10731, 10, -4 }, { 324, 10, -3 }, { -16757, 10, -4 }, { -9825, 10, -4 }, { -10324, 10, -4 }, { -5299, 10, -4 }, { 5486, 10, -4 }, { -14481, 10, -4 }, { -5491, 10, -4 }, { 17832, 10, -4 }, { 8391, 10, -4 }, { -928, 10, -4 }, { -28244, 10, -4 }, { -21978, 10, -4 }, { -692, 10, -3 }, { -30968, 10, -4 }, { -39249, 10, -4 }, { 41155, 10, -4 }, { 2984, 10, -3 }, { 30502, 10, -4 }, { 26797, 10, -4 }, { 4146, 10, -3 }, { -19841, 10, -4 }, { -27659, 10, -4 }, { -1217, 10, -3 }, { 21225, 10, -4 }, { -25786, 10, -4 }, { -15653, 10, -4 }, { 15286, 10, -4 }, { -21669, 10, -4 }, { -15532, 10, -4 }, { 1355, 10, -4 }, { -2522, 10, -4 }, { 26442, 10, -4 }, { 1961, 10, -3 }, { 16988, 10, -4 } }, z { { 9842, 10, -4 }, { -6127, 10, -4 }, { -656, 10, -4 }, { -3802, 10, -4 }, { -5405, 10, -4 }, { -2881, 10, -3 }, { 18281, 10, -4 }, { 12377, 10, -4 }, { 15231, 10, -4 }, { 9315, 10, -4 }, { 9917, 10, -4 }, { 4393, 10, -4 }, { 15808, 10, -4 }, { -3233, 10, -4 }, { 1836, 10, -4 }, { 3792, 10, -4 }, { 1329, 10, -4 }, { 11856, 10, -4 }, { 24239, 10, -4 }, { 2407, 10, -4 }, { -219, 10, -4 }, { -1246, 10, -3 }, { -1222, 10, -4 }, { -3209, 10, -4 }, { -3794, 10, -4 }, { -18916, 10, -4 }, { -2522, 10, -3 }, { -5055, 10, -4 }, { -22496, 10, -4 }, { 20121, 10, -4 }, { 28277, 10, -4 }, { 957, 10, -3 }, { 25412, 10, -4 }, { 12761, 10, -4 }, { 5828, 10, -4 }, { 20197, 10, -4 }, { 1284, 10, -4 }, { -3242, 10, -4 }, { 22485, 10, -4 }, { 5878, 10, -4 }, { 9221, 10, -4 }, { 34302, 10, -4 }, { 25217, 10, -4 }, { 19706, 10, -4 }, { 4959, 10, -4 }, { -105, 10, -2 }, { -2117, 10, -4 }, { 1034, 10, -4 }, { -33168, 10, -4 }, { -76, 10, -2 }, { -12928, 10, -4 }, { 4353, 10, -4 }, { -22476, 10, -4 }, { -15241, 10, -4 }, { -32428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F204C00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883709, 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 { 51014, 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 { "10721379 63 18409731802511538800", "11954058 11 14548473409122182724", "12107183 9 18197774411219975777", "12166972 35 17677323897457414410", "12522641 33 17701539739570333160", "12788726 201 18340495456272599929", "13150687 139 18267323065910085900", "13617811 41 17748823055879499549", "14068700 675 17971465214155944138", "14251764 30 14978856302645605556", "14904525 67 16226318249905584229", "15183329 4 18342744014240466677", "15324115 91 17530966886660441338", "15342816 4 18340206297936740240", "15664445 248 18262240048576166532", "17492 54 18197519487540963708", "1813 80 18343021064783820545", "19319366 153 17967809444487284051", "1979834 28 17203322299596894263", "20578428 11 18266176308745656745", "20645477 70 18201999979664032529", "21304303 94 18341060691523227422", "2132832 1 17823413795752997024", "2215653 11 17917713496440096485", "23522609 53 18264231148655241785", "23559900 14 17988646350043786621", "239999 70 18201718504861278424", "24893989 43 17769650129413402735", "3004659 81 18261110721358858666", "3411729 13 17986943245071380680", "4098825 35 17385999520927163693", "4149490 64 17313107466410045858", "46194498 28 18341897441067544973", "5104073 3 18272930566505549883", "513532 50 18201154455427669944", "57359948 33 17459169868462630477", "57527293 21 17272820248689610930", "58260988 587 15123498251744604602", "6669772 16 18194114347607015752", "6823239 73 17846502560272383726", "86090 222 16128113177350461110", "960060 61 18186803577974617289" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56692, 10, -2 }, { 1533, 10, -2 }, { 31, 10, -1 }, { 22, 10, -1 }, { 2961, 10, -2 }, { 94, 10, -2 }, { 97, 10, -2 }, { -685, 10, -2 }, { 498, 10, -2 }, { -358, 10, -2 }, { -126, 10, -2 }, { -541, 10, -2 }, { -66, 10, -2 }, { -204, 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 { 1237801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 212, 276, 36, 150, 279, 314, 118, 254, 127, 273, 128, 49, 35, 333, 90, 218, 209, 347, 265, 144, 54, 232, 351, 350, 23, 111, 83, 198, 249, 147, 258, 240, 158, 341, 45, 325, 255, 9, 177, 180, 179, 30, 205, 157, 13, 267, 322, 257, 243, 328, 26, 340, 32, 37, 140, 329, 305, 207, 163, 302, 68, 113, 148, 139, 299, 100, 131, 98, 286, 191, 320, 309, 125, 335, 10, 307, 272, 60, 278, 63, 129, 15, 250, 226, 308, 269, 231, 55, 317, 85, 57, 346, 303, 21, 310, 326, 244, 313, 211, 184, 40, 28, 176, 25, 288, 217, 149, 119, 241, 182, 348, 215, 331, 336, 122, 133, 292, 270, 263, 48, 233, 56, 234, 246, 253, 114, 115, 193, 152, 70, 8, 169, 69, 29, 134, 38, 91, 174, 349, 221, 285, 151, 132, 62, 51, 266, 97, 43, 230, 141, 46, 298, 82, 316, 19, 236, 196, 275, 155, 65, 185, 3, 105, 277, 143, 261, 321, 136, 319, 284, 327, 189, 343, 17, 229, 120, 170, 227, 353, 206, 268, 44, 88, 66, 281, 173, 342, 138, 33, 283, 224, 130, 61, 14, 242, 216, 175, 1, 318, 78, 76, 103, 154, 116, 192, 245, 58, 338, 289, 194, 306, 92, 315, 172, 190, 64, 297, 110, 324, 187, 228, 52, 256, 201, 87, 222, 27, 59, 108, 171, 294, 72, 290, 121, 219, 145, 332, 126, 195, 156, 304, 247, 146, 238, 167, 99, 237, 80, 31, 24, 197, 251, 200, 159, 260, 271, 73, 101, 107, 213, 274, 71, 16, 50, 287, 161, 352, 109, 53, 165, 202, 203, 181, 34, 11, 162, 42, 259, 300, 345, 81, 295, 178, 84, 22, 93, 239, 337, 220, 183, 39, 137, 94, 96, 311, 166, 7, 4, 293, 75, 135, 164, 86, 77, 47, 67, 95, 339, 204, 124, 282, 291, 12, 264, 312, 5, 280, 334, 117, 296, 89, 262, 160, 74, 235, 344, 168, 106, 188, 18, 252, 79, 210, 208, 104, 214, 153, 330, 225, 248, 323, 102, 20, 142, 199, 223, 2, 112, 123, 41, 186, 301 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.84", "10 -0.14", "11 -0.15", "14 0.41", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 0.48", "25 0.01", "26 0.48", "27 0.16", "28 0.18", "29 0.14", "3 0.03", "34 0.15", "37 0.15", "38 0.15", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.27", "49 0.15", "5 -0.57", "6 -0.62", "7 0.51", "8 -0.14", "9 0.37" } }, { 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 { "10", "1 19 hydrophobe", "1 3 donor", "1 4 acceptor", "3 1 2 14 cation", "3 2 6 26 cation", "3 3 5 25 cation", "5 3 5 21 24 25 rings", "6 2 6 14 22 26 27 rings", "6 4 15 20 21 23 24 rings", "6 8 10 11 12 16 17 rings" } } }, count { heavy-atom 29, 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 3 } } }