PC-Compounds ::= { { id { id cid 60422990 }, 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 }, element { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 22, 27, 21, 6, 16, 33, 17, 21, 43, 7, 10, 29, 8, 11, 9, 12, 13, 15, 30, 31, 32, 14, 34, 18, 35, 14, 36, 37, 19, 38, 17, 39, 40, 19, 41, 42, 21, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47, 28, 48, 49, 50, 51, 52 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, 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, 51, 52 }, conformers { { x { { -103, 10, -4 }, { -26124, 10, -4 }, { -21835, 10, -4 }, { 11391, 10, -4 }, { -2362, 10, -3 }, { 24686, 10, -4 }, { 27666, 10, -4 }, { 35595, 10, -4 }, { 38028, 10, -4 }, { 35087, 10, -4 }, { 22214, 10, -4 }, { 41163, 10, -4 }, { 3246, 10, -3 }, { 24606, 10, -4 }, { 45957, 10, -4 }, { 91, 10, -4 }, { -12394, 10, -4 }, { 49017, 10, -4 }, { 51409, 10, -4 }, { -39202, 10, -4 }, { -27508, 10, -4 }, { -38031, 10, -4 }, { -51472, 10, -4 }, { -49129, 10, -4 }, { -62571, 10, -4 }, { -61399, 10, -4 }, { -20538, 10, -4 }, { -5442, 10, -4 }, { 24394, 10, -4 }, { 3536, 10, -3 }, { 45137, 10, -4 }, { 32703, 10, -4 }, { 10392, 10, -4 }, { 16218, 10, -4 }, { 39877, 10, -4 }, { 34203, 10, -4 }, { 20396, 10, -4 }, { 4796, 10, -3 }, { -14237, 10, -4 }, { -11304, 10, -4 }, { 53307, 10, -4 }, { 57533, 10, -4 }, { -28736, 10, -4 }, { -52553, 10, -4 }, { -48395, 10, -4 }, { -72128, 10, -4 }, { -70046, 10, -4 }, { -24088, 10, -4 }, { -23552, 10, -4 }, { -813, 10, -4 }, { -2153, 10, -4 }, { -1775, 10, -4 } }, y { { 13384, 10, -4 }, { -18182, 10, -4 }, { 8594, 10, -4 }, { 26037, 10, -4 }, { 1968, 10, -3 }, { 20942, 10, -4 }, { 8522, 10, -4 }, { -1832, 10, -4 }, { -13326, 10, -4 }, { 32009, 10, -4 }, { 756, 10, -3 }, { -1033, 10, -4 }, { -14126, 10, -4 }, { -3743, 10, -4 }, { -23681, 10, -4 }, { 21777, 10, -4 }, { 28404, 10, -4 }, { -11415, 10, -4 }, { -22718, 10, -4 }, { 1847, 10, -4 }, { 10322, 10, -4 }, { -12034, 10, -4 }, { 795, 10, -3 }, { -19813, 10, -4 }, { 171, 10, -4 }, { -1371, 10, -3 }, { -25977, 10, -4 }, { -25609, 10, -4 }, { 18702, 10, -4 }, { 35248, 10, -4 }, { 28606, 10, -4 }, { 4079, 10, -3 }, { 3277, 10, -3 }, { 15502, 10, -4 }, { 7559, 10, -4 }, { -22863, 10, -4 }, { -4472, 10, -4 }, { -32608, 10, -4 }, { 37588, 10, -4 }, { 30833, 10, -4 }, { -1066, 10, -3 }, { -30793, 10, -4 }, { 20236, 10, -4 }, { 18753, 10, -4 }, { -30642, 10, -4 }, { 4921, 10, -4 }, { -19767, 10, -4 }, { -36297, 10, -4 }, { -22077, 10, -4 }, { -31574, 10, -4 }, { -29456, 10, -4 }, { -15316, 10, -4 } }, z { { -16543, 10, -4 }, { 3909, 10, -4 }, { 16359, 10, -4 }, { -807, 10, -4 }, { -3947, 10, -4 }, { -3599, 10, -4 }, { 4218, 10, -4 }, { -992, 10, -4 }, { 69, 10, -2 }, { -1474, 10, -4 }, { 17024, 10, -4 }, { -13859, 10, -4 }, { 19768, 10, -4 }, { 24783, 10, -4 }, { 169, 10, -3 }, { -7575, 10, -4 }, { -2156, 10, -4 }, { -18876, 10, -4 }, { -11115, 10, -4 }, { 2122, 10, -4 }, { 5603, 10, -4 }, { 1424, 10, -4 }, { -481, 10, -4 }, { -1876, 10, -4 }, { -3783, 10, -4 }, { -448, 10, -3 }, { -6645, 10, -4 }, { -5591, 10, -4 }, { -143, 10, -2 }, { 8995, 10, -4 }, { -418, 10, -3 }, { -7577, 10, -4 }, { 674, 10, -3 }, { 21381, 10, -4 }, { -20358, 10, -4 }, { 26013, 10, -4 }, { 34769, 10, -4 }, { 758, 10, -3 }, { -7806, 10, -4 }, { 846, 10, -3 }, { -28826, 10, -4 }, { -15022, 10, -4 }, { -12708, 10, -4 }, { 65, 10, -4 }, { -2379, 10, -4 }, { -5796, 10, -4 }, { -703, 10, -3 }, { -5704, 10, -4 }, { -16448, 10, -4 }, { -13501, 10, -4 }, { 4119, 10, -4 }, { -6323, 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 "0399FB4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 858712, 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 { 40624, 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 { "10622 236 17026544869278400738", "10928967 22 18260548887859467123", "11069576 57 16806715188699760034", "11135609 12 18338784681263490760", "11211813 15 16663210414898820948", "11513181 2 17985831660016346238", "12166972 35 18342741849349881875", "12422481 6 18059858364005762535", "12633257 1 18129958775078790593", "13402501 40 18272091560790728727", "13533116 47 18272369823611793609", "13690498 29 18042412330681256420", "14117953 113 18268707217530838357", "14251764 30 18128543656949562094", "15001296 14 18261107534492540267", "15537594 2 17968105187555640201", "15664445 248 17531531009209130556", "16989713 51 15005807321333995962", "17349148 13 18201721786548400541", "19319366 153 17603302648777719922", "20028762 73 18202561765787176215", "20764821 26 17760086211690355506", "20775438 99 18190732235974029498", "23559900 14 18343865541205801233", "3004659 81 18334574655124324869", "437815 12 17775015535781847934", "508706 21 18197500627864605295", "563151 74 16056011650830975026", "6823239 73 18412542098539347392", "7970288 3 18195245512510662870", "960060 61 17385443219572774445" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 1364, 10, -2 }, { 357, 10, -2 }, { 16, 10, -1 }, { 1166, 10, -2 }, { 96, 10, -2 }, { -61, 10, -2 }, { -706, 10, -2 }, { 241, 10, -2 }, { -146, 10, -2 }, { 76, 10, -2 }, { -221, 10, -2 }, { -28, 10, -2 }, { -4, 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 { 1176602, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3023, 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, 10, 72, 15, 84, 59, 95, 127, 44, 104, 22, 36, 61, 99, 51, 82, 110, 134, 27, 11, 56, 119, 117, 57, 140, 42, 128, 33, 60, 108, 34, 8, 124, 125, 86, 67, 76, 111, 43, 96, 121, 24, 58, 74, 16, 109, 12, 138, 55, 41, 65, 7, 139, 91, 64, 142, 47, 39, 135, 20, 54, 40, 118, 97, 122, 80, 114, 113, 137, 98, 26, 81, 107, 6, 25, 35, 136, 115, 45, 48, 4, 105, 143, 88, 103, 83, 21, 73, 23, 5, 78, 87, 93, 101, 69, 13, 120, 85, 100, 116, 70, 129, 102, 62, 30, 9, 130, 31, 131, 52, 68, 106, 133, 32, 37, 77, 28, 75, 17, 19, 71, 112, 90, 126, 18, 49, 2, 79, 89, 29, 141, 94, 63, 92, 50, 66, 53, 46, 132, 14, 38, 3, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.57", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.09", "21 0.54", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.57", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.73", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "6 0.44", "7 -0.14" } }, { 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 { 9, 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 3 acceptor", "1 4 donor", "1 5 donor", "6 20 22 23 24 25 26 rings", "6 7 8 9 11 13 14 rings", "6 8 9 12 15 18 19 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 4 } } }