PC-Compounds ::= { { id { id cid 51051584 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 12, 14, 31, 35, 30, 34, 36, 9, 11, 12, 12, 13, 14, 30, 32, 57, 10, 17, 14, 18, 16, 37, 38, 15, 39, 40, 21, 22, 23, 24, 19, 41, 20, 42, 20, 43, 44, 26, 45, 27, 46, 28, 47, 29, 48, 26, 27, 30, 49, 50, 31, 51, 31, 52, 33, 53, 54, 34, 55, 56, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 14978, 10, -4 }, { 25619, 10, -4 }, { 2355, 10, -4 }, { -53142, 10, -4 }, { -58137, 10, -4 }, { 29681, 10, -4 }, { 19833, 10, -4 }, { -46957, 10, -4 }, { 368, 10, -2 }, { 35412, 10, -4 }, { 31405, 10, -4 }, { 21069, 10, -4 }, { 10695, 10, -4 }, { 26594, 10, -4 }, { -3662, 10, -4 }, { 23691, 10, -4 }, { 45345, 10, -4 }, { 42346, 10, -4 }, { 52254, 10, -4 }, { 50755, 10, -4 }, { -8069, 10, -4 }, { -12593, 10, -4 }, { 9833, 10, -4 }, { 30378, 10, -4 }, { -30339, 10, -4 }, { -21409, 10, -4 }, { -25931, 10, -4 }, { 2662, 10, -4 }, { 23208, 10, -4 }, { -44244, 10, -4 }, { 935, 10, -3 }, { -6021, 10, -3 }, { -63671, 10, -4 }, { -54251, 10, -4 }, { -11789, 10, -4 }, { -49858, 10, -4 }, { 42093, 10, -4 }, { 27826, 10, -4 }, { 12434, 10, -4 }, { 12847, 10, -4 }, { 47422, 10, -4 }, { 41318, 10, -4 }, { 58889, 10, -4 }, { 56135, 10, -4 }, { -1316, 10, -4 }, { -9305, 10, -4 }, { 443, 10, -3 }, { 4113, 10, -3 }, { -24485, 10, -4 }, { -32718, 10, -4 }, { -8077, 10, -4 }, { 28463, 10, -4 }, { -67511, 10, -4 }, { -60577, 10, -4 }, { -73967, 10, -4 }, { -63472, 10, -4 }, { -39355, 10, -4 }, { -43916, 10, -4 }, { -54779, 10, -4 }, { -1574, 10, -3 }, { -16478, 10, -4 }, { -14414, 10, -4 }, { -39465, 10, -4 }, { -50595, 10, -4 }, { -53277, 10, -4 } }, y { { 12135, 10, -4 }, { 35432, 10, -4 }, { -53653, 10, -4 }, { 24249, 10, -4 }, { -29026, 10, -4 }, { 2538, 10, -4 }, { 23839, 10, -4 }, { 11972, 10, -4 }, { 326, 10, -3 }, { 14462, 10, -4 }, { -9276, 10, -4 }, { 12766, 10, -4 }, { 34486, 10, -4 }, { 25527, 10, -4 }, { 30765, 10, -4 }, { -21068, 10, -4 }, { -7054, 10, -4 }, { 1539, 10, -3 }, { -615, 10, -3 }, { 5072, 10, -4 }, { 27692, 10, -4 }, { 30381, 10, -4 }, { -2027, 10, -3 }, { -32816, 10, -4 }, { 2385, 10, -3 }, { 24236, 10, -4 }, { 26925, 10, -4 }, { -31222, 10, -4 }, { -43767, 10, -4 }, { 20237, 10, -4 }, { -4297, 10, -3 }, { 733, 10, -3 }, { -5898, 10, -4 }, { -1719, 10, -3 }, { -52153, 10, -4 }, { -40032, 10, -4 }, { -11385, 10, -4 }, { -7187, 10, -4 }, { 36573, 10, -4 }, { 43812, 10, -4 }, { -15853, 10, -4 }, { 2408, 10, -3 }, { -14186, 10, -4 }, { 5804, 10, -4 }, { 28079, 10, -4 }, { 32737, 10, -4 }, { -11242, 10, -4 }, { -33745, 10, -4 }, { 22244, 10, -4 }, { 26637, 10, -4 }, { -29925, 10, -4 }, { -52912, 10, -4 }, { 14958, 10, -4 }, { 6309, 10, -4 }, { -8713, 10, -4 }, { -476, 10, -3 }, { 8399, 10, -4 }, { -14747, 10, -4 }, { -18851, 10, -4 }, { -61601, 10, -4 }, { -50489, 10, -4 }, { -44377, 10, -4 }, { -38007, 10, -4 }, { -42145, 10, -4 }, { -48818, 10, -4 } }, z { { -24791, 10, -4 }, { 14002, 10, -4 }, { 1361, 10, -4 }, { -8223, 10, -4 }, { 4311, 10, -4 }, { -9711, 10, -4 }, { -5375, 10, -4 }, { 10451, 10, -4 }, { 2622, 10, -4 }, { 10831, 10, -4 }, { -18165, 10, -4 }, { -14051, 10, -4 }, { -9439, 10, -4 }, { 6792, 10, -4 }, { -7104, 10, -4 }, { -12982, 10, -4 }, { 6907, 10, -4 }, { 23002, 10, -4 }, { 19021, 10, -4 }, { 27069, 10, -4 }, { 577, 10, -3 }, { -17812, 10, -4 }, { -11603, 10, -4 }, { -9541, 10, -4 }, { -2775, 10, -4 }, { 7933, 10, -4 }, { -15648, 10, -4 }, { -6787, 10, -4 }, { -4724, 10, -4 }, { -515, 10, -4 }, { -3347, 10, -4 }, { 13871, 10, -4 }, { 7162, 10, -4 }, { 11158, 10, -4 }, { 2518, 10, -4 }, { 7812, 10, -4 }, { -19422, 10, -4 }, { -28326, 10, -4 }, { -2007, 10, -3 }, { -4094, 10, -4 }, { 993, 10, -4 }, { 29448, 10, -4 }, { 22087, 10, -4 }, { 36471, 10, -4 }, { 14264, 10, -4 }, { -27899, 10, -4 }, { -14294, 10, -4 }, { -10784, 10, -4 }, { 18156, 10, -4 }, { -24132, 10, -4 }, { -5975, 10, -4 }, { -2112, 10, -4 }, { 10959, 10, -4 }, { 24769, 10, -4 }, { 9689, 10, -4 }, { -3752, 10, -4 }, { 16135, 10, -4 }, { 8455, 10, -4 }, { 21982, 10, -4 }, { 6393, 10, -4 }, { -7239, 10, -4 }, { 9772, 10, -4 }, { 507, 10, -3 }, { 18524, 10, -4 }, { 2276, 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 "030AFC4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1052977, 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 { 50774, 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 { "10439779 11 17691684906385214703", "10675989 125 14811353892340881351", "10794284 68 17901670698679636240", "114674 6 18270116786736627444", "12422481 6 18413106186637892705", "12758862 65 17701543896459820670", "13561361 72 18410294735242463883", "14040221 275 18197751437471311570", "15320291 9 17546449342189303639", "15320467 1 18122077648300145935", "15326923 133 18199753539985954591", "15475509 84 17833245890679351002", "17909252 39 17834400020910670146", "19315092 285 17628337291137442977", "19611394 137 17547279009559501218", "20764821 26 18263383506603999415", "20775530 9 17544489547841369116", "21133410 58 17902783391641061327", "21344244 78 17186410973949887298", "23572383 38 18264201427259455205", "24941158 1 16486154823857216110", "325973 47 16539058191691720743", "3552219 110 12822180669382267852", "373842 8 18193842767818353435", "392239 28 17702645710095172992", "437795 96 18408039598866969403", "44426695 316 17484266375532292747", "4616759 239 15528808602629819898", "463206 1 16754940062051752250", "50080093 196 18198057195893140679", "50742298 180 17898291856038931363", "59444896 2 17533786164062154468", "6176135 31 18411145753485296939", "6371009 1 18124027103833338311", "86090 222 18340212881778694330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69657, 10, -2 }, { 1284, 10, -2 }, { 756, 10, -2 }, { 204, 10, -2 }, { 1773, 10, -2 }, { 96, 10, -1 }, { 29, 10, -2 }, { 153, 10, -2 }, { 802, 10, -2 }, { 242, 10, -2 }, { -1, 10, 0 }, { -216, 10, -2 }, { -99, 10, -2 }, { 313, 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 { 1499184, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3818, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 51, 46, 57, 31, 36, 66, 62, 71, 63, 65, 68, 67, 55, 23, 21, 32, 33, 17, 8, 50, 61, 60, 49, 25, 64, 44, 2, 35, 10, 26, 48, 72, 34, 41, 69, 52, 28, 30, 47, 54, 12, 59, 37, 18, 38, 19, 53, 40, 20, 29, 9, 3, 70, 22, 43, 27, 73, 24, 42, 7, 58, 56, 14, 15, 45, 4, 13, 39, 5, 6, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.57", "10 0.09", "11 0.44", "12 0.69", "13 0.44", "14 0.54", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.54", "31 0.08", "32 0.3", "34 0.28", "35 0.28", "36 0.28", "4 -0.57", "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 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "57 0.37", "6 -0.48", "7 -0.42", "8 -0.73", "9 0.12" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "6 15 21 22 25 26 27 rings", "6 16 23 24 28 29 31 rings", "6 6 7 9 10 12 14 rings", "6 9 10 17 18 19 20 rings" } } }, count { heavy-atom 36, 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 } } }