PC-Compounds ::= { { id { id cid 18278547 }, 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 }, element { s, o, o, 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, 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, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 19, 21, 21, 21, 22, 22, 22, 24, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 18, 17, 23, 29, 24, 28, 20, 25, 30, 23, 25, 12, 13, 19, 14, 17, 35, 20, 22, 42, 17, 31, 32, 20, 33, 34, 15, 16, 23, 18, 21, 25, 36, 37, 38, 39, 40, 41, 24, 43, 44, 26, 27, 45, 28, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 49, 50, 51, 52, 53 }, conformers { { x { { -21058, 10, -4 }, { -415, 10, -4 }, { 5667, 10, -4 }, { 8552, 10, -4 }, { 50074, 10, -4 }, { -45881, 10, -4 }, { -13457, 10, -4 }, { -53701, 10, -4 }, { 29198, 10, -4 }, { 1753, 10, -4 }, { 28147, 10, -4 }, { 19456, 10, -4 }, { 32954, 10, -4 }, { -10272, 10, -4 }, { -15277, 10, -4 }, { -28136, 10, -4 }, { 5737, 10, -4 }, { -32471, 10, -4 }, { 41004, 10, -4 }, { 38244, 10, -4 }, { -35948, 10, -4 }, { 30416, 10, -4 }, { -8031, 10, -4 }, { 21996, 10, -4 }, { -44671, 10, -4 }, { 25002, 10, -4 }, { 12608, 10, -4 }, { 2911, 10, -4 }, { 13485, 10, -4 }, { -57884, 10, -4 }, { 2222, 10, -3 }, { 18488, 10, -4 }, { 24427, 10, -4 }, { 40565, 10, -4 }, { 8026, 10, -4 }, { 46142, 10, -4 }, { 38147, 10, -4 }, { 48164, 10, -4 }, { -43278, 10, -4 }, { -41241, 10, -4 }, { -29615, 10, -4 }, { 18647, 10, -4 }, { 27506, 10, -4 }, { 41008, 10, -4 }, { 34882, 10, -4 }, { 10948, 10, -4 }, { -7878, 10, -4 }, { 24028, 10, -4 }, { 10988, 10, -4 }, { 11841, 10, -4 }, { -58829, 10, -4 }, { -66568, 10, -4 }, { -57252, 10, -4 } }, y { { 16115, 10, -4 }, { 34279, 10, -4 }, { -12407, 10, -4 }, { -19089, 10, -4 }, { 6498, 10, -4 }, { 16568, 10, -4 }, { -21416, 10, -4 }, { -3901, 10, -4 }, { 20186, 10, -4 }, { 14157, 10, -4 }, { 2243, 10, -4 }, { 30121, 10, -4 }, { 22656, 10, -4 }, { 7724, 10, -4 }, { -4518, 10, -4 }, { -7043, 10, -4 }, { 267, 10, -2 }, { 3366, 10, -4 }, { 20316, 10, -4 }, { 9783, 10, -4 }, { -19436, 10, -4 }, { -10623, 10, -4 }, { -13452, 10, -4 }, { -21001, 10, -4 }, { 47, 10, -2 }, { -32525, 10, -4 }, { -38049, 10, -4 }, { -29508, 10, -4 }, { -21005, 10, -4 }, { 1856, 10, -3 }, { 40331, 10, -4 }, { 30004, 10, -4 }, { 25918, 10, -4 }, { 30495, 10, -4 }, { 9002, 10, -4 }, { 29997, 10, -4 }, { 18139, 10, -4 }, { 12537, 10, -4 }, { -17836, 10, -4 }, { -22713, 10, -4 }, { -27899, 10, -4 }, { 5852, 10, -4 }, { -9774, 10, -4 }, { -1333, 10, -3 }, { -36464, 10, -4 }, { -47112, 10, -4 }, { -29435, 10, -4 }, { -19407, 10, -4 }, { -31482, 10, -4 }, { -18485, 10, -4 }, { 10824, 10, -4 }, { 18498, 10, -4 }, { 28317, 10, -4 } }, z { { -1792, 10, -4 }, { -427, 10, -4 }, { 20001, 10, -4 }, { -17511, 10, -4 }, { -11269, 10, -4 }, { -15438, 10, -4 }, { 28872, 10, -4 }, { -8698, 10, -4 }, { 7997, 10, -4 }, { 11568, 10, -4 }, { -17634, 10, -4 }, { 12571, 10, -4 }, { -5851, 10, -4 }, { 8525, 10, -4 }, { 12379, 10, -4 }, { 6789, 10, -4 }, { 7002, 10, -4 }, { -1125, 10, -4 }, { 16665, 10, -4 }, { -11833, 10, -4 }, { 9207, 10, -4 }, { -2382, 10, -3 }, { 21073, 10, -4 }, { -17046, 10, -4 }, { -8427, 10, -4 }, { -10164, 10, -4 }, { -6141, 10, -4 }, { -10854, 10, -4 }, { 2837, 10, -3 }, { -22989, 10, -4 }, { 9667, 10, -4 }, { 2351, 10, -3 }, { -11941, 10, -4 }, { -6865, 10, -4 }, { 17691, 10, -4 }, { 16513, 10, -4 }, { 27022, 10, -4 }, { 13838, 10, -4 }, { 17178, 10, -4 }, { 209, 10, -4 }, { 12005, 10, -4 }, { -17668, 10, -4 }, { -34339, 10, -4 }, { -23354, 10, -4 }, { -8259, 10, -4 }, { -5, 10, -2 }, { -1034, 10, -3 }, { 25961, 10, -4 }, { 2646, 10, -3 }, { 38886, 10, -4 }, { -30665, 10, -4 }, { -16338, 10, -4 }, { -27874, 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 "0116E89300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 632531, 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 { 50748, 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 { "107951 10 17895474855101558914", "10816530 90 17905034860563183197", "11582403 64 18191848214484695482", "11725454 13 18260266390627830958", "12156800 1 16625415827458791754", "12788726 201 17263310335642920156", "13383661 66 16692146425447720487", "1361 2 18127126596640397349", "14114207 22 17024010581350203586", "14251757 17 18409735045422291325", "15324884 4 18122635121705963560", "15664445 248 17980179912920349603", "17492 54 18201730560871213526", "19026451 147 18199744739365460750", "19930381 70 18199770131327944306", "20600515 1 17038069864034262760", "21315764 21 16084213951773079958", "21857420 4 17330238729628797021", "23559900 14 18335710411996982036", "238 59 18272662250607221406", "3298306 158 18410289254732019919", "35225 105 17606956471797637070", "4066623 53 17974550413270612213", "460360 51 18118121377629590561", "463206 1 17774440611069033325", "513532 50 18189879968870951869", "59755656 215 18337390552233015211", "66674814 147 17625507435827997173", "6669772 16 18129651032762326250", "70251023 43 17700154126404360574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56521, 10, -2 }, { 905, 10, -2 }, { 446, 10, -2 }, { 269, 10, -2 }, { 823, 10, -2 }, { 104, 10, -2 }, { 83, 10, -2 }, { -435, 10, -2 }, { -608, 10, -2 }, { -33, 10, -1 }, { 1, 10, -2 }, { -27, 10, -2 }, { 123, 10, -2 }, { 292, 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 { 1167609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 77, 109, 136, 33, 13, 161, 97, 31, 172, 169, 137, 75, 34, 110, 90, 44, 49, 145, 121, 23, 148, 150, 123, 144, 8, 166, 95, 51, 52, 40, 92, 99, 86, 2, 25, 171, 151, 67, 165, 101, 15, 103, 11, 160, 79, 125, 18, 133, 5, 167, 111, 113, 62, 174, 73, 163, 26, 104, 114, 7, 93, 170, 156, 173, 127, 143, 134, 17, 168, 69, 65, 83, 43, 105, 48, 74, 66, 45, 102, 107, 71, 146, 20, 12, 47, 108, 89, 3, 50, 115, 175, 32, 124, 155, 38, 152, 117, 149, 70, 135, 122, 39, 46, 76, 55, 154, 54, 140, 61, 35, 162, 68, 131, 159, 88, 153, 158, 96, 94, 16, 157, 27, 120, 106, 64, 57, 24, 85, 128, 36, 59, 6, 118, 22, 28, 116, 129, 91, 60, 21, 82, 119, 41, 58, 139, 30, 84, 112, 80, 4, 42, 87, 100, 130, 72, 63, 164, 138, 81, 126, 10, 141, 19, 147, 14, 29, 56, 132, 142, 9, 37, 98, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 -0.49", "11 -0.73", "12 0.33", "13 0.33", "14 0.1", "15 -0.09", "16 -0.18", "17 0.57", "18 -0.05", "19 0.27", "2 -0.57", "20 0.57", "21 0.18", "22 0.48", "23 0.81", "24 -0.04", "25 0.81", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.28", "3 -0.43", "30 0.28", "35 0.37", "4 -0.28", "42 0.37", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.81" } }, { 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 { 13, 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 10 donor", "1 11 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "5 1 14 15 16 18 rings", "5 4 24 26 27 28 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 10 } } }