PC-Compounds ::= { { id { id cid 68843855 }, 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 }, element { o, 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, c, c, c, c, 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, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 22, 21, 26, 30, 27, 29, 26, 15, 26, 39, 27, 28, 9, 10, 16, 11, 14, 13, 18, 12, 31, 17, 21, 19, 15, 32, 17, 20, 33, 34, 22, 35, 20, 36, 37, 23, 38, 24, 25, 27, 40, 28, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -36744, 10, -4 }, { 9872, 10, -4 }, { 59485, 10, -4 }, { -25744, 10, -4 }, { 47678, 10, -4 }, { 38398, 10, -4 }, { -29965, 10, -4 }, { -4825, 10, -4 }, { 4054, 10, -4 }, { -17056, 10, -4 }, { -242, 10, -4 }, { 8342, 10, -4 }, { -25432, 10, -4 }, { 1693, 10, -3 }, { 25513, 10, -4 }, { -1587, 10, -4 }, { 21219, 10, -4 }, { -23789, 10, -4 }, { -22489, 10, -4 }, { -1028, 10, -3 }, { 387, 10, -3 }, { -35651, 10, -4 }, { -792, 10, -3 }, { -11246, 10, -4 }, { -15604, 10, -4 }, { 48353, 10, -4 }, { -22263, 10, -4 }, { -26426, 10, -4 }, { -37135, 10, -4 }, { 70682, 10, -4 }, { -10213, 10, -4 }, { 20325, 10, -4 }, { 7782, 10, -4 }, { 27395, 10, -4 }, { -20473, 10, -4 }, { -29281, 10, -4 }, { -7509, 10, -4 }, { -4396, 10, -3 }, { 40868, 10, -4 }, { -5458, 10, -4 }, { -13377, 10, -4 }, { -32745, 10, -4 }, { -35552, 10, -4 }, { -46148, 10, -4 }, { -38593, 10, -4 }, { 78768, 10, -4 }, { 67999, 10, -4 }, { 74122, 10, -4 } }, y { { 35051, 10, -4 }, { -24928, 10, -4 }, { 2979, 10, -4 }, { -32441, 10, -4 }, { -14057, 10, -4 }, { 7272, 10, -4 }, { -41157, 10, -4 }, { 2732, 10, -3 }, { 15952, 10, -4 }, { 2654, 10, -3 }, { 3803, 10, -4 }, { -719, 10, -3 }, { 37646, 10, -4 }, { 17106, 10, -4 }, { 6111, 10, -4 }, { 39241, 10, -4 }, { -6037, 10, -4 }, { 16663, 10, -4 }, { 49625, 10, -4 }, { 50178, 10, -4 }, { -1986, 10, -3 }, { 22325, 10, -4 }, { -27271, 10, -4 }, { -26225, 10, -4 }, { -35253, 10, -4 }, { -2433, 10, -4 }, { -33303, 10, -4 }, { -41929, 10, -4 }, { -39907, 10, -4 }, { -582, 10, -3 }, { 2866, 10, -4 }, { 26543, 10, -4 }, { 40146, 10, -4 }, { -14911, 10, -4 }, { 6653, 10, -4 }, { 58065, 10, -4 }, { 59293, 10, -4 }, { 1879, 10, -3 }, { 16411, 10, -4 }, { -20194, 10, -4 }, { -36301, 10, -4 }, { -48271, 10, -4 }, { -50639, 10, -4 }, { -36518, 10, -4 }, { -38187, 10, -4 }, { -216, 10, -4 }, { -14264, 10, -4 }, { -932, 10, -3 } }, z { { -9647, 10, -4 }, { 25057, 10, -4 }, { -12582, 10, -4 }, { -21159, 10, -4 }, { -292, 10, -3 }, { -5917, 10, -4 }, { -74, 10, -4 }, { 4335, 10, -4 }, { 4441, 10, -4 }, { -2554, 10, -4 }, { 9782, 10, -4 }, { 9889, 10, -4 }, { -2504, 10, -4 }, { -795, 10, -4 }, { -69, 10, -3 }, { 10958, 10, -4 }, { 4653, 10, -4 }, { -10217, 10, -4 }, { 3985, 10, -4 }, { 10775, 10, -4 }, { 15464, 10, -4 }, { -14276, 10, -4 }, { 10055, 10, -4 }, { -3406, 10, -4 }, { 18457, 10, -4 }, { -6722, 10, -4 }, { -7933, 10, -4 }, { 12952, 10, -4 }, { -25278, 10, -4 }, { -1413, 10, -3 }, { 14046, 10, -4 }, { -5026, 10, -4 }, { 16423, 10, -4 }, { 4995, 10, -4 }, { -12585, 10, -4 }, { 3797, 10, -4 }, { 16014, 10, -4 }, { -20204, 10, -4 }, { -964, 10, -3 }, { -10324, 10, -4 }, { 29021, 10, -4 }, { 19081, 10, -4 }, { -23772, 10, -4 }, { -20061, 10, -4 }, { -35983, 10, -4 }, { -18897, 10, -4 }, { -20549, 10, -4 }, { -4351, 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 "041A794F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 964647, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11578080 2 17417242281485858418", "11991303 11 18189353276999561206", "12788726 201 18407757040951897562", "13134695 92 17834685164010952094", "13165053 182 17387986506359654988", "13690498 29 18125754338073867742", "14251757 5 18410857663599411262", "14556957 393 17973469834311688788", "14790565 3 17832147126233589720", "15775530 1 18130498730489667640", "15840311 113 17325770774790688355", "16993438 75 18342182141891521982", "17539 30 18412832399773908948", "20587220 17 16977059085070569833", "21344244 181 17842285765412589662", "23536364 44 18189323731482246910", "23929065 36 18339067281801273296", "38695281 34 17904203629223087376", "437795 70 18271515490276721023", "4409770 3 18335996293372547072", "5080951 261 18201445766233305970", "5081480 168 17546464722139597855", "59025328 239 17627497573470576614", "5969126 39 18268998751552902180", "70251023 43 17911227644409277191", "9982175 49 17612575736303757298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57808, 10, -2 }, { 867, 10, -2 }, { 841, 10, -2 }, { 188, 10, -2 }, { 202, 10, -1 }, { 142, 10, -2 }, { -18, 10, -2 }, { -173, 10, -2 }, { -702, 10, -2 }, { -1347, 10, -2 }, { 104, 10, -2 }, { -87, 10, -2 }, { -209, 10, -2 }, { -66, 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 { 1282437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 76, 71, 32, 108, 89, 12, 57, 102, 94, 110, 100, 52, 48, 17, 117, 119, 79, 103, 21, 63, 99, 66, 18, 10, 85, 41, 14, 67, 104, 84, 46, 39, 7, 64, 88, 90, 49, 4, 81, 105, 53, 22, 51, 30, 47, 16, 109, 70, 26, 93, 27, 75, 59, 35, 107, 25, 55, 19, 73, 3, 5, 43, 61, 50, 42, 54, 101, 98, 115, 56, 45, 113, 74, 11, 86, 83, 118, 78, 31, 44, 72, 114, 20, 106, 58, 8, 68, 2, 33, 9, 77, 6, 36, 87, 40, 96, 82, 23, 29, 37, 60, 69, 91, 111, 15, 24, 80, 95, 38, 62, 92, 28, 13, 116, 65, 34, 97, 112 } } } } }, 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 -0.28", "11 -0.15", "12 0.09", "13 0.14", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.4", "22 -0.01", "23 0.09", "24 -0.15", "25 -0.15", "26 0.78", "27 0.39", "28 0.16", "29 0.28", "3 -0.43", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.55", "7 -0.62" } }, { 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 1 acceptor", "1 2 acceptor", "1 5 acceptor", "1 6 donor", "5 1 10 13 18 22 rings", "6 7 23 24 25 27 28 rings", "6 8 10 13 16 19 20 rings", "6 9 11 12 14 15 17 rings" } } }, count { heavy-atom 30, 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 2 } } }