PC-Compounds ::= { { id { id cid 57673241 }, 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, 56 }, element { s, s, s, o, o, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 29, 30, 31, 31, 31, 32, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 18, 23, 24, 28, 30, 34, 20, 25, 44, 25, 26, 12, 36, 32, 18, 20, 21, 19, 26, 41, 27, 16, 28, 31, 28, 32, 29, 34, 33, 34, 55, 56, 19, 37, 20, 38, 22, 25, 23, 24, 39, 40, 42, 43, 27, 29, 30, 45, 46, 47, 48, 33, 35, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 10, bottom 19, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 11, top 18, bottom 20, below 38, parity any, type tetrahedral }, planar { left 12, ltop -1, lbottom 8, right 27, rtop 26, rbottom 29, parity any, type planar } }, 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, 56 }, conformers { { x { { 669, 10, -4 }, { -4492, 10, -3 }, { 61577, 10, -4 }, { 10097, 10, -4 }, { -12277, 10, -4 }, { -2814, 10, -3 }, { 41046, 10, -4 }, { 7396, 10, -3 }, { -81932, 10, -4 }, { 664, 10, -4 }, { 32805, 10, -4 }, { 62109, 10, -4 }, { -66148, 10, -4 }, { -64431, 10, -4 }, { 73868, 10, -4 }, { -77956, 10, -4 }, { 87914, 10, -4 }, { 9076, 10, -4 }, { 19325, 10, -4 }, { 9888, 10, -4 }, { -12303, 10, -4 }, { -19256, 10, -4 }, { -13634, 10, -4 }, { -33401, 10, -4 }, { -18642, 10, -4 }, { 42196, 10, -4 }, { 55322, 10, -4 }, { -59948, 10, -4 }, { 60299, 10, -4 }, { 52059, 10, -4 }, { -60935, 10, -4 }, { -76286, 10, -4 }, { -83086, 10, -4 }, { 75715, 10, -4 }, { -96017, 10, -4 }, { 80727, 10, -4 }, { 12321, 10, -4 }, { 19793, 10, -4 }, { -2127, 10, -3 }, { -10731, 10, -4 }, { 35564, 10, -4 }, { -34949, 10, -4 }, { -35374, 10, -4 }, { -162, 10, -2 }, { 4126, 10, -3 }, { -51702, 10, -4 }, { -59038, 10, -4 }, { -68057, 10, -4 }, { -10342, 10, -3 }, { -94414, 10, -4 }, { -99827, 10, -4 }, { 74545, 10, -4 }, { 83238, 10, -4 }, { 89984, 10, -4 }, { 96515, 10, -4 }, { 88904, 10, -4 } }, y { { 596, 10, -3 }, { -2893, 10, -4 }, { 32579, 10, -4 }, { -32255, 10, -4 }, { -20452, 10, -4 }, { -26251, 10, -4 }, { 5639, 10, -4 }, { -11796, 10, -4 }, { 28364, 10, -4 }, { -11095, 10, -4 }, { -10752, 10, -4 }, { -13445, 10, -4 }, { -524, 10, -3 }, { 13726, 10, -4 }, { 12294, 10, -4 }, { -151, 10, -3 }, { 29161, 10, -4 }, { -815, 10, -4 }, { -12062, 10, -4 }, { -20962, 10, -4 }, { -9136, 10, -4 }, { 1649, 10, -4 }, { 11861, 10, -4 }, { 495, 10, -3 }, { -19577, 10, -4 }, { -2012, 10, -4 }, { -2393, 10, -4 }, { 2463, 10, -4 }, { 1005, 10, -3 }, { 19922, 10, -4 }, { -17862, 10, -4 }, { 17969, 10, -4 }, { 9642, 10, -4 }, { 23868, 10, -4 }, { 14679, 10, -4 }, { -24268, 10, -4 }, { 6654, 10, -4 }, { -15667, 10, -4 }, { 14692, 10, -4 }, { 20921, 10, -4 }, { -16422, 10, -4 }, { 158, 10, -2 }, { 1494, 10, -4 }, { -27323, 10, -4 }, { 20377, 10, -4 }, { -1621, 10, -3 }, { -2491, 10, -3 }, { -22694, 10, -4 }, { 15636, 10, -4 }, { 2443, 10, -3 }, { 7728, 10, -4 }, { -31836, 10, -4 }, { -2748, 10, -3 }, { -23049, 10, -4 }, { 24337, 10, -4 }, { 38143, 10, -4 } }, z { { -23324, 10, -4 }, { -11055, 10, -4 }, { 14237, 10, -4 }, { 1413, 10, -4 }, { 2058, 10, -3 }, { 5161, 10, -4 }, { -20599, 10, -4 }, { 4236, 10, -4 }, { -6463, 10, -4 }, { -2978, 10, -4 }, { -5957, 10, -4 }, { -3067, 10, -4 }, { 568, 10, -3 }, { -8738, 10, -4 }, { 3956, 10, -4 }, { 11489, 10, -4 }, { 12738, 10, -4 }, { -8832, 10, -4 }, { -11475, 10, -4 }, { -2894, 10, -4 }, { 55, 10, -3 }, { -3781, 10, -4 }, { -13644, 10, -4 }, { 341, 10, -4 }, { 8735, 10, -4 }, { -11158, 10, -4 }, { -3787, 10, -4 }, { -4089, 10, -4 }, { 2672, 10, -4 }, { 7654, 10, -4 }, { 10762, 10, -4 }, { -3254, 10, -4 }, { 7375, 10, -4 }, { 9908, 10, -4 }, { 1307, 10, -3 }, { 4535, 10, -4 }, { -1482, 10, -4 }, { -21841, 10, -4 }, { -20962, 10, -4 }, { -821, 10, -3 }, { 2029, 10, -4 }, { 429, 10, -4 }, { 10543, 10, -4 }, { 2638, 10, -3 }, { 781, 10, -3 }, { 16393, 10, -4 }, { 2604, 10, -4 }, { 17557, 10, -4 }, { 5081, 10, -4 }, { 17748, 10, -4 }, { 20604, 10, -4 }, { 9465, 10, -4 }, { -5621, 10, -4 }, { 1022, 10, -3 }, { 10348, 10, -4 }, { 17352, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0370061900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 928211, 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 { 81516, 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 { "10280341 67 18260823758105189861", "10533779 47 18260832545075248546", "11135926 11 17822006485495062959", "11456790 92 18410849928848881000", "11578821 258 17846500340123361737", "12035758 1 17748823038071597021", "12522641 24 18339923715186145106", "12539765 74 17917998269245264094", "12838862 33 17894906327262051581", "13782708 43 11169905096172951093", "15131766 46 17700682137701278752", "15183329 4 15195288642079916969", "1577012 14 17846771949490659908", "16993089 31 10881669209330389969", "16994733 274 17989479749439253537", "19301679 30 14418398946458237398", "19315958 150 18202289065687022943", "2026 5 11098120167733819073", "21033648 29 18335137657081590438", "21792934 111 18187645786638678733", "23576562 1 13182435812541010849", "24771293 8 18409726309137227413", "3383291 50 17385443249827424315", "397638 26 18113338617959549531", "4093350 32 18202567254733917518", "4625314 4 18060421317711118206", "563151 248 14923946781969079737", "6691757 9 17168412883046372595" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67735, 10, -2 }, { 3029, 10, -2 }, { 321, 10, -2 }, { 157, 10, -2 }, { 1154, 10, -2 }, { 52, 10, -2 }, { 34, 10, -2 }, { 2054, 10, -2 }, { -115, 10, -1 }, { -416, 10, -2 }, { -137, 10, -2 }, { 22, 10, -2 }, { 22, 10, -2 }, { 283, 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 { 1407445, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 232, 105, 92, 274, 205, 267, 133, 60, 68, 64, 102, 256, 255, 58, 129, 283, 272, 200, 264, 319, 24, 9, 241, 175, 325, 157, 299, 193, 273, 172, 323, 194, 176, 224, 231, 42, 263, 114, 134, 22, 71, 182, 301, 211, 321, 111, 77, 218, 153, 242, 53, 310, 234, 287, 146, 89, 320, 259, 8, 329, 174, 152, 312, 271, 163, 116, 76, 143, 112, 158, 162, 154, 188, 207, 276, 236, 27, 108, 185, 275, 138, 304, 281, 48, 161, 170, 322, 270, 107, 199, 109, 17, 285, 128, 239, 167, 328, 50, 54, 290, 297, 309, 184, 90, 249, 303, 56, 324, 165, 160, 173, 130, 151, 230, 280, 266, 19, 222, 208, 227, 79, 81, 326, 217, 213, 233, 212, 46, 327, 215, 298, 30, 195, 202, 82, 113, 33, 144, 221, 223, 12, 88, 187, 169, 190, 246, 196, 2, 166, 258, 243, 119, 214, 293, 181, 316, 31, 86, 72, 220, 286, 137, 261, 59, 180, 117, 191, 253, 78, 44, 296, 41, 104, 20, 289, 98, 292, 178, 94, 300, 260, 29, 127, 318, 96, 122, 84, 306, 244, 18, 197, 132, 145, 277, 203, 268, 210, 284, 69, 73, 278, 140, 262, 115, 118, 240, 155, 291, 21, 23, 265, 85, 254, 139, 252, 237, 131, 307, 282, 156, 189, 136, 269, 38, 177, 308, 28, 219, 67, 106, 15, 216, 305, 57, 186, 125, 238, 204, 295, 65, 101, 311, 229, 179, 11, 206, 330, 95, 257, 279, 16, 245, 66, 43, 4, 247, 331, 121, 159, 171, 150, 61, 124, 135, 99, 141, 235, 332, 164, 315, 126, 198, 192, 123, 314, 313, 40, 52, 147, 39, 70, 80, 75, 100, 110, 251, 63, 103, 201, 51, 302, 183, 13, 26, 91, 288, 49, 317, 120, 34, 36, 83, 35, 87, 248, 10, 7, 228, 62, 209, 226, 294, 6, 225, 148, 47, 149, 168, 5, 250, 93, 142, 25, 3, 74, 14, 97, 37, 32, 45, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.45", "10 -0.39", "11 -0.65", "12 -0.51", "13 -0.38", "14 -0.66", "15 -0.57", "16 -0.49", "17 -0.88", "18 0.44", "19 0.28", "2 -0.37", "20 0.58", "21 0.12", "22 -0.28", "23 0.37", "24 0.37", "25 0.71", "26 0.63", "27 0.54", "28 0.64", "29 0.14", "3 -0.08", "30 -0.11", "31 0.37", "32 0.78", "33 0.39", "34 0.46", "35 0.06", "36 0.28", "4 -0.57", "41 0.37", "44 0.5", "45 0.15", "5 -0.65", "55 0.4", "56 0.4", "6 -0.57", "7 -0.57", "8 -0.22", "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 { 96, 10, -1 } }, { 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 { "16", "1 11 donor", "1 12 acceptor", "1 14 donor", "1 16 acceptor", "1 17 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 15 17 34 cation", "3 5 6 25 anion", "4 10 18 19 20 rings", "5 3 15 29 30 34 rings", "6 1 10 18 21 22 23 rings", "6 13 14 16 28 32 33 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 14 } } }