PC-Compounds ::= { { id { id cid 3118 }, 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 }, element { s, s, s, p, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 4, 7, 8, 11, 4, 5, 6, 9, 10, 8, 15, 16, 17, 18, 12, 19, 20, 13, 21, 22, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 2185, 10, -4 }, { -36489, 10, -4 }, { 37184, 10, -4 }, { 2105, 10, -3 }, { 22043, 10, -4 }, { 19781, 10, -4 }, { -10093, 10, -4 }, { -24124, 10, -4 }, { 23334, 10, -4 }, { 18605, 10, -4 }, { -51333, 10, -4 }, { 24028, 10, -4 }, { 17604, 10, -4 }, { -63775, 10, -4 }, { -8175, 10, -4 }, { -8736, 10, -4 }, { -25993, 10, -4 }, { -25424, 10, -4 }, { 32443, 10, -4 }, { 14727, 10, -4 }, { 968, 10, -3 }, { 27375, 10, -4 }, { -50857, 10, -4 }, { -51782, 10, -4 }, { 2502, 10, -3 }, { 15023, 10, -4 }, { 32542, 10, -4 }, { 16685, 10, -4 }, { 26443, 10, -4 }, { 8926, 10, -4 }, { -64711, 10, -4 }, { -63781, 10, -4 }, { -72698, 10, -4 } }, y { { 1289, 10, -4 }, { -154, 10, -4 }, { -1998, 10, -4 }, { -508, 10, -4 }, { 11743, 10, -4 }, { -12824, 10, -4 }, { -47, 10, -4 }, { 1108, 10, -4 }, { 25139, 10, -4 }, { -26194, 10, -4 }, { 2084, 10, -4 }, { 34301, 10, -4 }, { -35429, 10, -4 }, { 1492, 10, -4 }, { 791, 10, -3 }, { -9675, 10, -4 }, { -6907, 10, -4 }, { 10757, 10, -4 }, { 26217, 10, -4 }, { 27776, 10, -4 }, { -27173, 10, -4 }, { -28871, 10, -4 }, { 11777, 10, -4 }, { -578, 10, -3 }, { 44744, 10, -4 }, { 33274, 10, -4 }, { 31671, 10, -4 }, { -45853, 10, -4 }, { -34445, 10, -4 }, { -32833, 10, -4 }, { -8185, 10, -4 }, { 9394, 10, -4 }, { 2859, 10, -4 } }, z { { -14828, 10, -4 }, { 581, 10, -3 }, { -16222, 10, -4 }, { -5156, 10, -4 }, { 5631, 10, -4 }, { 5525, 10, -4 }, { -1675, 10, -4 }, { -7458, 10, -4 }, { 1166, 10, -4 }, { 947, 10, -4 }, { -4248, 10, -4 }, { 13197, 10, -4 }, { 129, 10, -2 }, { 4409, 10, -4 }, { 5603, 10, -4 }, { 336, 10, -3 }, { -1469, 10, -3 }, { -12482, 10, -4 }, { -4786, 10, -4 }, { -5047, 10, -4 }, { -5297, 10, -4 }, { -5009, 10, -4 }, { -9311, 10, -4 }, { -11848, 10, -4 }, { 10107, 10, -4 }, { 19343, 10, -4 }, { 19561, 10, -4 }, { 9722, 10, -4 }, { 19287, 10, -4 }, { 19053, 10, -4 }, { 9456, 10, -4 }, { 11995, 10, -4 }, { -1791, 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 "00000C2E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 45205, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10149, 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 { "10366900 7 18261968383351426881", "12616999 72 17530975669473065943", "13533116 47 18334297518713410411", "13955234 65 18409726257792688163", "14252887 29 17458354009248979919", "15142526 21 17983004845802058369", "17868525 174 18122056512444322585", "20369508 70 18338514145088551927", "20645477 70 18202004339282353805", "23532345 1 18411418453585397681", "23557571 272 15647337398932625871", "23558518 356 17835513104830066118", "23559900 14 18040723571494664637", "31174 14 18337383851398296327", "495365 180 18335980956244734529", "633830 44 18199183060890780829", "81228 2 17323794943123930390", "9999458 23 18410577318262546108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29177, 10, -2 }, { 1018, 10, -2 }, { 344, 10, -2 }, { 142, 10, -2 }, { 2278, 10, -2 }, { 43, 10, -2 }, { -18, 10, -2 }, { -15, 10, -1 }, { -9, 10, -2 }, { -589, 10, -2 }, { 268, 10, -2 }, { -114, 10, -2 }, { 0, 10, 0 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 475304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2046, 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, 15, 88, 199, 27, 172, 166, 157, 192, 122, 35, 79, 101, 38, 4, 104, 81, 181, 40, 99, 94, 55, 190, 22, 48, 93, 179, 41, 152, 130, 25, 164, 136, 154, 196, 42, 178, 71, 140, 58, 160, 119, 118, 33, 167, 97, 87, 143, 70, 135, 127, 96, 30, 49, 66, 92, 52, 21, 83, 51, 98, 43, 125, 100, 3, 168, 19, 195, 156, 69, 126, 64, 133, 54, 23, 111, 2, 31, 109, 12, 20, 90, 7, 138, 36, 187, 28, 144, 186, 183, 102, 85, 50, 162, 78, 112, 91, 129, 180, 47, 17, 105, 163, 45, 114, 37, 16, 32, 11, 188, 68, 198, 121, 142, 165, 5, 80, 72, 189, 113, 182, 57, 95, 155, 61, 151, 39, 149, 63, 117, 176, 74, 170, 65, 131, 76, 147, 46, 153, 145, 56, 110, 24, 26, 89, 44, 194, 124, 9, 132, 73, 34, 128, 120, 77, 75, 103, 106, 137, 84, 150, 107, 159, 29, 86, 134, 108, 115, 197, 141, 13, 148, 146, 185, 193, 158, 174, 116, 62, 184, 53, 173, 8, 123, 161, 60, 14, 191, 201, 139, 18, 171, 82, 10, 175, 67, 169, 200, 6, 59, 177 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.48", "10 0.28", "11 0.23", "2 -0.46", "3 -0.68", "4 1.47", "5 -0.55", "6 -0.55", "7 0.23", "8 0.23", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "2", "1 14 hydrophobe", "4 2 7 8 11 hydrophobe" } } }, count { heavy-atom 14, 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 } } }