PC-Compounds ::= { { id { id cid 44410712 }, 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 }, element { s, f, f, f, f, f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 34 }, aid2 { 19, 25, 15, 15, 15, 16, 16, 16, 21, 13, 37, 24, 31, 33, 34, 31, 14, 15, 16, 17, 18, 19, 35, 21, 36, 22, 23, 24, 27, 22, 38, 29, 30, 26, 26, 28, 39, 28, 40, 41, 32, 33, 31, 42, 34, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 8812, 10, -4 }, { 19109, 10, -4 }, { 12714, 10, -4 }, { 25354, 10, -4 }, { 32331, 10, -4 }, { 52837, 10, -4 }, { 43101, 10, -4 }, { 46024, 10, -4 }, { 45713, 10, -4 }, { -24746, 10, -4 }, { -60916, 10, -4 }, { -39095, 10, -4 }, { 35619, 10, -4 }, { 33294, 10, -4 }, { 23082, 10, -4 }, { 41054, 10, -4 }, { 23513, 10, -4 }, { 40897, 10, -4 }, { 21338, 10, -4 }, { -29, 10, -1 }, { 38722, 10, -4 }, { 28943, 10, -4 }, { -41007, 10, -4 }, { -21255, 10, -4 }, { -5836, 10, -4 }, { -9752, 10, -4 }, { -24911, 10, -4 }, { -13401, 10, -4 }, { -49597, 10, -4 }, { -44052, 10, -4 }, { -35964, 10, -4 }, { -5692, 10, -3 }, { -52363, 10, -4 }, { -6364, 10, -3 }, { 17633, 10, -4 }, { 486, 10, -2 }, { 54441, 10, -4 }, { 27388, 10, -4 }, { -4066, 10, -4 }, { -30368, 10, -4 }, { -10474, 10, -4 }, { -52825, 10, -4 }, { -57342, 10, -4 }, { -49236, 10, -4 }, { -70399, 10, -4 } }, y { { -20602, 10, -4 }, { 10385, 10, -4 }, { 18576, 10, -4 }, { 3037, 10, -3 }, { 22037, 10, -4 }, { 16854, 10, -4 }, { 33629, 10, -4 }, { -35893, 10, -4 }, { 11838, 10, -4 }, { -22468, 10, -4 }, { 28425, 10, -4 }, { -23994, 10, -4 }, { 1166, 10, -3 }, { -2195, 10, -4 }, { 17831, 10, -4 }, { 21147, 10, -4 }, { -4583, 10, -4 }, { -12771, 10, -4 }, { -17546, 10, -4 }, { -5825, 10, -4 }, { -25735, 10, -4 }, { -28122, 10, -4 }, { -1466, 10, -4 }, { -16175, 10, -4 }, { -149, 10, -2 }, { -2079, 10, -3 }, { 1, 10, -4 }, { -4519, 10, -4 }, { 9009, 10, -4 }, { -7665, 10, -4 }, { -18609, 10, -4 }, { 9744, 10, -4 }, { 2061, 10, -3 }, { 21741, 10, -4 }, { 3596, 10, -4 }, { -11374, 10, -4 }, { 11207, 10, -4 }, { -38292, 10, -4 }, { -2893, 10, -3 }, { 8206, 10, -4 }, { 237, 10, -4 }, { -4909, 10, -4 }, { 2471, 10, -4 }, { 24648, 10, -4 }, { 26713, 10, -4 } }, z { { -25726, 10, -4 }, { 23128, 10, -4 }, { 3947, 10, -4 }, { 17135, 10, -4 }, { -15237, 10, -4 }, { -10042, 10, -4 }, { -211, 10, -4 }, { 6082, 10, -4 }, { 16371, 10, -4 }, { 1315, 10, -3 }, { -163, 10, -3 }, { 3088, 10, -3 }, { 5975, 10, -4 }, { 971, 10, -4 }, { 12561, 10, -4 }, { -4939, 10, -4 }, { -8684, 10, -4 }, { 5958, 10, -4 }, { -13353, 10, -4 }, { -4165, 10, -4 }, { 129, 10, -3 }, { -8365, 10, -4 }, { 3127, 10, -4 }, { 1052, 10, -4 }, { -17344, 10, -4 }, { -5361, 10, -4 }, { -16233, 10, -4 }, { -22773, 10, -4 }, { -1383, 10, -4 }, { 14648, 10, -4 }, { 20317, 10, -4 }, { -13472, 10, -4 }, { 547, 10, -3 }, { -13144, 10, -4 }, { -12744, 10, -4 }, { 13478, 10, -4 }, { 12117, 10, -4 }, { -11877, 10, -4 }, { -939, 10, -4 }, { -20797, 10, -4 }, { -32106, 10, -4 }, { 20451, 10, -4 }, { -2146, 10, -3 }, { 14997, 10, -4 }, { -19947, 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 "02A5A75800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901714, 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 { 40625, 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 { "10369192 42 17826804925826061356", "10674148 151 15286500717128792342", "10763959 59 18058736779913487030", "10811444 77 18200021838260951021", "11045977 3 18261396594466424575", "11135609 12 18260820459316559816", "11370993 144 18259984864269599343", "11456790 92 17974854965269309377", "11578080 2 18187659006510968847", "12128747 34 18262239924132163423", "12166972 35 16844723106437840287", "12422481 6 18340188779239880920", "12633257 1 17604416487846000540", "13150687 139 9293846949443191634", "13402501 40 18340764819805591005", "13583140 156 18270406117277263243", "13878862 14 18268688559581312989", "14251764 38 18199755739309552621", "14705955 166 17970338218452374245", "14790565 3 17978792638568767572", "14950920 106 17604698010294289600", "14951699 99 18041292039996155013", "151778 21 18340207504912377046", "15238133 3 18272081700268159102", "15419009 47 13108756348119684096", "15848702 68 18202280286641649966", "17868525 174 18337388223881069690", "19304152 47 17905603659496676968", "20554085 129 17604705536016170613", "20715895 44 17773311232607718445", "21033648 29 18260836981971331691", "21475661 188 18411980226633156295", "21641784 216 15195284171794402675", "22122407 14 18201160962340111665", "22223350 30 17822870697128369019", "23559900 14 17896056372394423127", "2838139 119 18128246793384623901", "3044373 193 18201159841644155263", "392239 28 15575547128086108044", "44880168 125 16371564774589345907", "474 4 17632574924931307399", "5081480 168 16842516438234862948", "5252454 2 17914622893296935298", "57724786 102 18409163303443942852", "6086070 43 17917987304188118196", "6371380 46 17896882054213667303", "6609424 69 15976164970345021521", "77296 10 18201990046053602087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62916, 10, -2 }, { 1391, 10, -2 }, { 39, 10, -1 }, { 23, 10, -1 }, { 106, 10, -1 }, { 93, 10, -2 }, { -52, 10, -2 }, { 788, 10, -2 }, { -9, 10, -1 }, { -335, 10, -2 }, { -53, 10, -2 }, { 135, 10, -2 }, { -98, 10, -2 }, { 233, 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 { 1392497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3429, 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 { 2, 339, 291, 319, 343, 130, 191, 225, 294, 243, 119, 257, 190, 284, 93, 298, 79, 205, 314, 167, 13, 292, 283, 198, 304, 321, 231, 288, 216, 301, 341, 90, 351, 196, 209, 203, 251, 239, 307, 345, 282, 208, 246, 31, 335, 270, 242, 70, 299, 261, 223, 64, 303, 62, 262, 290, 317, 295, 327, 115, 266, 297, 249, 250, 338, 336, 63, 96, 300, 256, 161, 66, 23, 206, 302, 87, 273, 312, 326, 316, 344, 163, 199, 182, 238, 269, 349, 265, 145, 15, 277, 142, 276, 281, 49, 340, 346, 263, 244, 211, 200, 322, 170, 54, 210, 271, 184, 24, 102, 25, 227, 214, 308, 348, 57, 279, 309, 289, 195, 123, 114, 103, 120, 92, 144, 95, 43, 259, 305, 254, 193, 333, 107, 91, 55, 221, 229, 232, 323, 240, 60, 334, 88, 143, 245, 226, 147, 324, 128, 241, 306, 28, 264, 204, 224, 234, 89, 76, 118, 116, 286, 293, 267, 165, 132, 164, 237, 20, 151, 85, 350, 287, 342, 42, 278, 280, 177, 352, 154, 347, 296, 233, 129, 207, 121, 183, 201, 173, 81, 268, 113, 181, 220, 329, 248, 260, 106, 33, 275, 274, 98, 230, 65, 325, 27, 71, 100, 122, 258, 104, 253, 155, 153, 219, 59, 74, 228, 171, 50, 111, 337, 157, 41, 6, 146, 311, 218, 17, 135, 313, 110, 40, 149, 136, 215, 180, 188, 235, 202, 212, 320, 152, 26, 315, 141, 236, 174, 83, 48, 68, 16, 310, 194, 247, 140, 189, 255, 61, 37, 318, 97, 168, 38, 58, 175, 148, 22, 330, 160, 109, 176, 139, 134, 166, 172, 332, 35, 158, 94, 99, 137, 30, 47, 10, 80, 52, 272, 197, 29, 69, 222, 21, 169, 159, 186, 150, 125, 217, 7, 12, 84, 331, 131, 156, 162, 185, 112, 252, 5, 101, 179, 46, 105, 4, 213, 108, 3, 117, 328, 78, 285, 36, 19, 51, 56, 138, 126, 133, 77, 18, 11, 8, 178, 9, 82, 45, 67, 72, 187, 86, 127, 32, 1, 75, 73, 124, 44, 192, 53, 34, 39, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.2", "10 -0.23", "11 -0.28", "12 -0.57", "13 0.42", "14 -0.14", "15 1.02", "16 1.02", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.34", "20 0.03", "21 0.19", "22 -0.15", "23 0.02", "24 0.08", "25 0.1", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.05", "3 -0.34", "30 -0.14", "31 0.71", "32 -0.15", "33 -0.01", "34 -0.01", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.19", "9 -0.68" } }, { 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 { "8", "1 11 acceptor", "1 12 acceptor", "1 9 acceptor", "1 9 donor", "5 11 29 32 33 34 rings", "6 10 20 23 24 30 31 rings", "6 14 17 18 19 21 22 rings", "6 20 24 25 26 27 28 rings" } } }, count { heavy-atom 34, 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 } } }