PC-Compounds ::= { { id { id cid 56851424 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 22, 23, 28, 7, 10, 11, 15, 19, 23, 27, 28, 49, 50, 8, 12, 29, 9, 30, 31, 10, 32, 33, 34, 35, 13, 36, 37, 14, 15, 16, 17, 18, 38, 39, 20, 40, 21, 41, 19, 42, 43, 22, 44, 22, 45, 24, 25, 46, 26, 47, 27, 28, 48 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 18124, 10, -4 }, { 65213, 10, -4 }, { -38767, 10, -4 }, { -10381, 10, -4 }, { 2381, 10, -3 }, { 50316, 10, -4 }, { -39912, 10, -4 }, { -49218, 10, -4 }, { -53269, 10, -4 }, { -51157, 10, -4 }, { -36262, 10, -4 }, { -2647, 10, -3 }, { -21786, 10, -4 }, { -17984, 10, -4 }, { -2224, 10, -3 }, { -18277, 10, -4 }, { -11882, 10, -4 }, { -57, 10, -2 }, { -2399, 10, -4 }, { -4866, 10, -4 }, { 153, 10, -3 }, { 5037, 10, -4 }, { 27241, 10, -4 }, { 39174, 10, -4 }, { 48164, 10, -4 }, { 44991, 10, -4 }, { 32798, 10, -4 }, { 54172, 10, -4 }, { -45031, 10, -4 }, { -58153, 10, -4 }, { -44762, 10, -4 }, { -63587, 10, -4 }, { -46691, 10, -4 }, { -50149, 10, -4 }, { -59563, 10, -4 }, { -42895, 10, -4 }, { -38496, 10, -4 }, { -20772, 10, -4 }, { -28405, 10, -4 }, { -25885, 10, -4 }, { -14467, 10, -4 }, { 1085, 10, -4 }, { 7064, 10, -4 }, { -2193, 10, -4 }, { 9025, 10, -4 }, { 41492, 10, -4 }, { 57569, 10, -4 }, { 29335, 10, -4 }, { 41563, 10, -4 }, { 56573, 10, -4 } }, y { { -24591, 10, -4 }, { 12873, 10, -4 }, { -2107, 10, -4 }, { 14712, 10, -4 }, { -1993, 10, -4 }, { 28404, 10, -4 }, { 7094, 10, -4 }, { 1834, 10, -3 }, { 14283, 10, -4 }, { -722, 10, -4 }, { -15915, 10, -4 }, { 12258, 10, -4 }, { -18229, 10, -4 }, { 19054, 10, -4 }, { 10364, 10, -4 }, { -22887, 10, -4 }, { -15711, 10, -4 }, { 23681, 10, -4 }, { 21275, 10, -4 }, { -25028, 10, -4 }, { -17852, 10, -4 }, { -22511, 10, -4 }, { -1483, 10, -3 }, { -18663, 10, -4 }, { -8677, 10, -4 }, { 4646, 10, -4 }, { 7436, 10, -4 }, { 15297, 10, -4 }, { 2137, 10, -4 }, { 18699, 10, -4 }, { 28343, 10, -4 }, { 17089, 10, -4 }, { 19142, 10, -4 }, { -4544, 10, -4 }, { -5794, 10, -4 }, { -19095, 10, -4 }, { -22643, 10, -4 }, { 20821, 10, -4 }, { 5147, 10, -4 }, { -24876, 10, -4 }, { -12164, 10, -4 }, { 28986, 10, -4 }, { 24676, 10, -4 }, { -28643, 10, -4 }, { -15994, 10, -4 }, { -29102, 10, -4 }, { -11504, 10, -4 }, { 17426, 10, -4 }, { 31206, 10, -4 }, { 36039, 10, -4 } }, z { { -7036, 10, -4 }, { 12556, 10, -4 }, { 9781, 10, -4 }, { -24272, 10, -4 }, { -5863, 10, -4 }, { 4635, 10, -4 }, { -171, 10, -3 }, { 3196, 10, -4 }, { 17296, 10, -4 }, { 17437, 10, -4 }, { 5856, 10, -4 }, { -6395, 10, -4 }, { 2422, 10, -4 }, { 2275, 10, -4 }, { -19453, 10, -4 }, { -1025, 10, -3 }, { 11916, 10, -4 }, { -2315, 10, -4 }, { -15554, 10, -4 }, { -13428, 10, -4 }, { 8739, 10, -4 }, { -3932, 10, -4 }, { -3373, 10, -4 }, { 2536, 10, -4 }, { 6119, 10, -4 }, { 3717, 10, -4 }, { -2244, 10, -4 }, { 7346, 10, -4 }, { -10083, 10, -4 }, { -3164, 10, -4 }, { 3132, 10, -4 }, { 19607, 10, -4 }, { 24609, 10, -4 }, { 27642, 10, -4 }, { 12532, 10, -4 }, { -2295, 10, -4 }, { 14256, 10, -4 }, { 12626, 10, -4 }, { -26707, 10, -4 }, { -17749, 10, -4 }, { 21859, 10, -4 }, { 4266, 10, -4 }, { -19626, 10, -4 }, { -23319, 10, -4 }, { 16385, 10, -4 }, { 4341, 10, -4 }, { 10767, 10, -4 }, { -4562, 10, -4 }, { 395, 10, -4 }, { 7007, 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 "03637BE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850122, 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 { 40597, 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 { "10006869 2 18045210558098947739", "11112241 14 18130494310609746769", "11115154 58 17269165643859175751", "11595378 159 17458329828693886456", "12035758 1 17968675851982462321", "12422481 6 18187372016833186253", "13402501 40 18408603660599547296", "13583140 156 17532634755631928882", "14068700 675 17556559261243378751", "14341114 328 17846495902862208349", "14765038 42 18272657878431117608", "14840074 17 18261120702504035236", "15163728 17 15121838929578473865", "15840311 113 17699027102181736521", "16110190 28 18261959643156529892", "17349148 13 14057299544844652225", "20764821 26 18127108987538526952", "21302155 148 18337396049427670468", "21304303 282 14998219776331601239", "21623110 236 18411133658277148677", "23227448 37 18413389847500203983", "23559900 14 18198348342619275706", "2838139 119 18341890740817816351", "350125 39 18409735032922472390", "3680242 22 18334582300097508000", "392239 28 18411136892187010729", "469060 322 17240475940071347023", "5104073 3 18335707130389065987", "56638632 10 18201999950063972769", "6287921 2 17984436143695310615", "7064713 232 18410302401648317501" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54456, 10, -2 }, { 1224, 10, -2 }, { 336, 10, -2 }, { 161, 10, -2 }, { 984, 10, -2 }, { 24, 10, -2 }, { 42, 10, -2 }, { -647, 10, -2 }, { -708, 10, -2 }, { 79, 10, -2 }, { 54, 10, -2 }, { -133, 10, -2 }, { -38, 10, -2 }, { 75, 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 { 118874, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2944, 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, 93, 39, 244, 122, 54, 27, 245, 64, 219, 131, 68, 35, 59, 3, 74, 113, 194, 205, 183, 20, 177, 164, 208, 172, 33, 26, 4, 166, 43, 229, 152, 165, 115, 66, 23, 184, 221, 241, 155, 88, 92, 119, 137, 206, 79, 201, 174, 11, 77, 185, 2, 237, 99, 104, 132, 247, 145, 149, 38, 139, 69, 78, 173, 146, 250, 72, 120, 25, 128, 108, 84, 217, 133, 176, 124, 158, 134, 212, 140, 126, 70, 89, 19, 58, 251, 235, 96, 181, 105, 36, 144, 187, 118, 195, 112, 12, 209, 179, 10, 94, 102, 142, 6, 249, 207, 159, 40, 81, 138, 95, 243, 202, 156, 42, 199, 9, 239, 160, 82, 233, 63, 171, 16, 50, 5, 91, 193, 200, 45, 22, 150, 238, 73, 111, 191, 28, 252, 192, 204, 31, 100, 182, 56, 240, 178, 242, 220, 8, 218, 24, 211, 203, 29, 101, 246, 83, 225, 162, 30, 236, 14, 175, 48, 123, 117, 135, 228, 41, 129, 85, 7, 67, 46, 190, 163, 116, 224, 188, 154, 210, 215, 186, 136, 157, 55, 21, 161, 37, 151, 196, 121, 214, 34, 107, 153, 169, 47, 197, 106, 51, 216, 87, 147, 15, 17, 76, 103, 98, 90, 80, 57, 125, 180, 44, 65, 232, 130, 71, 141, 114, 60, 168, 234, 62, 213, 127, 18, 52, 61, 170, 32, 49, 13, 109, 198, 167, 75, 248, 222, 86, 223, 97, 143, 226, 53, 148, 110, 231, 189, 230, 227 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.17", "10 0.27", "11 0.41", "12 -0.14", "13 -0.14", "14 -0.15", "15 0.16", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 0.39", "24 -0.15", "25 -0.15", "26 0.09", "27 0.16", "28 0.54", "3 -0.81", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.62", "50 0.37", "6 -0.8", "7 0.41" } }, { 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 { 7, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "1 6 donor", "5 3 7 8 9 10 rings", "6 13 16 17 20 21 22 rings", "6 4 12 14 15 18 19 rings", "6 5 23 24 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }