PC-Compounds ::= { { id { id cid 25047330 }, 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 }, element { s, s, o, o, o, o, 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, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 3, 4, 8, 10, 24, 27, 11, 14, 9, 15, 16, 21, 32, 10, 11, 14, 12, 13, 17, 14, 18, 19, 28, 29, 20, 30, 31, 22, 33, 23, 34, 35, 36, 37, 38, 39, 40, 24, 41, 42, 23, 43, 44, 25, 26, 45, 27, 46, 47 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 566, 10, -3 }, { 41707, 10, -4 }, { 4825, 10, -4 }, { 3383, 10, -4 }, { -37318, 10, -4 }, { 8897, 10, -4 }, { -21077, 10, -4 }, { 2123, 10, -3 }, { -16934, 10, -4 }, { -5391, 10, -4 }, { -26671, 10, -4 }, { -23303, 10, -4 }, { -11268, 10, -4 }, { -171, 10, -3 }, { -25203, 10, -4 }, { -23913, 10, -4 }, { -32321, 10, -4 }, { -8206, 10, -4 }, { -36998, 10, -4 }, { -11513, 10, -4 }, { 27273, 10, -4 }, { -29251, 10, -4 }, { -1721, 10, -3 }, { 40617, 10, -4 }, { 52853, 10, -4 }, { 63259, 10, -4 }, { 58582, 10, -4 }, { -28081, 10, -4 }, { -17131, 10, -4 }, { -32229, 10, -4 }, { -2694, 10, -3 }, { 22888, 10, -4 }, { -41783, 10, -4 }, { 1126, 10, -4 }, { -45354, 10, -4 }, { -3435, 10, -3 }, { -40523, 10, -4 }, { -366, 10, -3 }, { -7418, 10, -4 }, { -13995, 10, -4 }, { 20552, 10, -4 }, { 28468, 10, -4 }, { -36258, 10, -4 }, { -14827, 10, -4 }, { 54319, 10, -4 }, { 73648, 10, -4 }, { 64267, 10, -4 } }, y { { -17186, 10, -4 }, { 139, 10, -2 }, { -28037, 10, -4 }, { -19891, 10, -4 }, { -96, 10, -3 }, { 1252, 10, -3 }, { -21268, 10, -4 }, { -9977, 10, -4 }, { -8479, 10, -4 }, { -4745, 10, -4 }, { 2049, 10, -4 }, { 16223, 10, -4 }, { 19788, 10, -4 }, { 9426, 10, -4 }, { -30184, 10, -4 }, { -2571, 10, -3 }, { 26183, 10, -4 }, { 33295, 10, -4 }, { -24259, 10, -4 }, { -24384, 10, -4 }, { -9031, 10, -4 }, { 39633, 10, -4 }, { 43184, 10, -4 }, { -2119, 10, -4 }, { -6964, 10, -4 }, { 2602, 10, -4 }, { 14392, 10, -4 }, { -40035, 10, -4 }, { -3212, 10, -3 }, { -20261, 10, -4 }, { -3625, 10, -3 }, { -1749, 10, -4 }, { 23682, 10, -4 }, { 36313, 10, -4 }, { -22184, 10, -4 }, { -14943, 10, -4 }, { -31286, 10, -4 }, { -31318, 10, -4 }, { -14236, 10, -4 }, { -26908, 10, -4 }, { -3471, 10, -4 }, { -19127, 10, -4 }, { 47337, 10, -4 }, { 53656, 10, -4 }, { -16888, 10, -4 }, { 92, 10, -3 }, { 23271, 10, -4 } }, z { { -9943, 10, -4 }, { -1321, 10, -4 }, { -325, 10, -4 }, { -2403, 10, -3 }, { 10294, 10, -4 }, { -12807, 10, -4 }, { 3255, 10, -4 }, { -8571, 10, -4 }, { 686, 10, -4 }, { -5101, 10, -4 }, { 498, 10, -3 }, { 2721, 10, -4 }, { -3304, 10, -4 }, { -7508, 10, -4 }, { -748, 10, -3 }, { 16819, 10, -4 }, { 6688, 10, -4 }, { -5389, 10, -4 }, { -14948, 10, -4 }, { 25449, 10, -4 }, { 4864, 10, -4 }, { 4604, 10, -4 }, { -1428, 10, -4 }, { 4632, 10, -4 }, { 8704, 10, -4 }, { 6917, 10, -4 }, { 1544, 10, -4 }, { -3623, 10, -4 }, { -14573, 10, -4 }, { 21364, 10, -4 }, { 17004, 10, -4 }, { -14516, 10, -4 }, { 11412, 10, -4 }, { -10069, 10, -4 }, { -8179, 10, -4 }, { -20053, 10, -4 }, { -2257, 10, -3 }, { 22336, 10, -4 }, { 25479, 10, -4 }, { 35819, 10, -4 }, { 11507, 10, -4 }, { 8953, 10, -4 }, { 7687, 10, -4 }, { -3046, 10, -4 }, { 12776, 10, -4 }, { 9441, 10, -4 }, { -836, 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 "017E312200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 724195, 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 { 45711, 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 { "10319926 262 18338792300857396354", "10366900 7 18335974385330225026", "10411042 1 18123747822983262887", "10670039 82 18337681914462214932", "10721379 63 16185195741252101422", "10871710 139 18340763831540905390", "10906281 52 18339095838611594973", "11552529 35 17969783171655547962", "11578080 2 17488486107964840811", "12293681 160 18116125884300020195", "12553582 1 18050591803938516607", "12788726 201 18263344993131103131", "13004483 165 18197764699370094775", "13140716 1 18264499549302253041", "14068700 675 17558259093356084559", "14178342 30 18261122820049161726", "14844126 61 18337107963994858834", "15230672 131 18121225278118626454", "15338160 23 18409450315156107136", "16992727 255 18263059073739117141", "17980427 23 17986963032085523959", "20600515 1 17968106372834894535", "20642791 13 18339648833073683405", "22956985 138 16745376011919164666", "23227448 37 18341610378543837468", "23558518 356 18335139731155324534", "24771293 8 18200889417897514953", "392239 28 18041290962185963794", "469060 322 18057042617157961654", "508706 21 18343303635309196108", "57527452 28 16271354353252635207", "58807428 26 17972328308660006569", "6004065 56 18049441736657634715", "6036956 94 18262521527573726525", "7226269 152 18334568054023146759", "7808743 9 18340482279924930336", "9981440 41 18270394988790159146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52991, 10, -2 }, { 959, 10, -2 }, { 492, 10, -2 }, { 153, 10, -2 }, { 2018, 10, -2 }, { 343, 10, -2 }, { 18, 10, -2 }, { 173, 10, -2 }, { 249, 10, -2 }, { -646, 10, -2 }, { 9, 10, -2 }, { -77, 10, -2 }, { -145, 10, -2 }, { -47, 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 { 1114395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2996, 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 { 1, 25, 104, 96, 117, 40, 65, 106, 43, 64, 94, 76, 70, 34, 107, 50, 69, 101, 20, 103, 73, 109, 52, 35, 116, 56, 114, 23, 83, 92, 105, 85, 102, 84, 49, 88, 112, 99, 82, 86, 9, 4, 115, 93, 90, 11, 53, 32, 37, 19, 8, 61, 79, 63, 22, 33, 68, 62, 16, 30, 31, 72, 46, 24, 87, 57, 95, 12, 39, 27, 91, 81, 58, 54, 10, 5, 118, 2, 77, 66, 28, 111, 44, 67, 110, 78, 74, 48, 21, 29, 51, 47, 120, 45, 98, 13, 60, 75, 119, 108, 18, 71, 36, 59, 7, 97, 121, 6, 100, 26, 3, 113, 14, 89, 41, 42, 17, 38, 15, 80, 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 { "32", "1 1.45", "11 0.47", "12 0.09", "13 0.09", "14 0.47", "15 0.37", "16 0.37", "17 -0.15", "18 -0.15", "2 -0.08", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.11", "3 -0.65", "32 0.42", "33 0.15", "34 0.15", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.57", "7 -0.84", "8 -0.91", "9 0.11" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 donor", "5 2 24 25 26 27 rings", "6 12 13 17 18 22 23 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 27, 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 } } }