PC-Compounds ::= { { id { id cid 834 }, 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 }, element { s, o, o, o, o, n, n, c, c, c, c, c, c, c, 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, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 10, 11, 13, 27, 13, 14, 28, 14, 9, 23, 24, 12, 25, 26, 9, 10, 15, 16, 13, 17, 18, 19, 12, 20, 21, 14, 22 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 8, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 11, bottom 14, below 22, 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 }, conformers { { x { { -4137, 10, -4 }, { 24491, 10, -4 }, { 43978, 10, -4 }, { -37523, 10, -4 }, { -39977, 10, -4 }, { 4056, 10, -3 }, { -38468, 10, -4 }, { 21366, 10, -4 }, { 286, 10, -2 }, { 8855, 10, -4 }, { -16419, 10, -4 }, { -28865, 10, -4 }, { 33416, 10, -4 }, { -35876, 10, -4 }, { 28262, 10, -4 }, { 18663, 10, -4 }, { 22351, 10, -4 }, { 4749, 10, -4 }, { 11465, 10, -4 }, { -19115, 10, -4 }, { -11823, 10, -4 }, { -26056, 10, -4 }, { 46437, 10, -4 }, { 37802, 10, -4 }, { -34081, 10, -4 }, { -46256, 10, -4 }, { 27606, 10, -4 }, { -42216, 10, -4 } }, y { { -4227, 10, -4 }, { 15254, 10, -4 }, { 11044, 10, -4 }, { -898, 10, -3 }, { -11916, 10, -4 }, { -15807, 10, -4 }, { 17427, 10, -4 }, { -10387, 10, -4 }, { -7379, 10, -4 }, { -1987, 10, -4 }, { 7064, 10, -4 }, { 8116, 10, -4 }, { 7014, 10, -4 }, { -5236, 10, -4 }, { -8726, 10, -4 }, { -21029, 10, -4 }, { -9393, 10, -4 }, { -4928, 10, -4 }, { 8623, 10, -4 }, { 3445, 10, -4 }, { 16952, 10, -4 }, { 11936, 10, -4 }, { -1447, 10, -3 }, { -25623, 10, -4 }, { 26547, 10, -4 }, { 18872, 10, -4 }, { 24555, 10, -4 }, { -17561, 10, -4 } }, z { { -26, 10, -3 }, { 9705, 10, -4 }, { -1083, 10, -4 }, { 1623, 10, -3 }, { -6129, 10, -4 }, { 4155, 10, -4 }, { -4329, 10, -4 }, { -10032, 10, -4 }, { 3173, 10, -4 }, { -12766, 10, -4 }, { -7207, 10, -4 }, { 1626, 10, -4 }, { 3626, 10, -4 }, { 3292, 10, -4 }, { -18428, 10, -4 }, { -10381, 10, -4 }, { 11926, 10, -4 }, { -22488, 10, -4 }, { -13391, 10, -4 }, { -17198, 10, -4 }, { -831, 10, -3 }, { 1152, 10, -3 }, { -4072, 10, -4 }, { 4024, 10, -4 }, { -5552, 10, -4 }, { 2091, 10, -4 }, { 9839, 10, -4 }, { 16988, 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 "0000034200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 153775, 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 { 55939, 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 { "11615757 297 17418375817744169737", "12507557 5 18131343094667491848", "13296908 3 18409448063896385765", "14123260 362 15698008439695965243", "14252887 29 15719389517271826632", "14289901 80 18410290337026816299", "17834072 14 17385998503225623333", "18186145 218 17346329158555977079", "190213 19 17240203239723286819", "20279233 1 18201440229777472327", "20645477 56 18265057929880281773", "20645477 70 18201151040522786926", "21501925 9 17894917364257208085", "22169311 14 18262798467053279188", "22959321 60 18411696595171620648", "23532345 42 17967818270902669260", "23559900 14 18187082811094489598", "251288 83 16950845907556387148", "9882013 296 18340487858506783261" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25852, 10, -2 }, { 951, 10, -2 }, { 155, 10, -2 }, { 111, 10, -2 }, { 94, 10, -2 }, { 23, 10, -2 }, { -5, 10, -2 }, { 3, 10, -2 }, { -17, 10, -1 }, { -2, 10, -1 }, { -9, 10, -2 }, { 3, 10, -1 }, { -16, 10, -2 }, { 64, 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 { 480016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1623, 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 { 5, 144, 103, 203, 28, 106, 80, 43, 206, 175, 7, 52, 195, 47, 59, 36, 104, 187, 136, 200, 29, 23, 39, 215, 108, 185, 130, 152, 198, 193, 62, 214, 172, 83, 123, 176, 11, 25, 78, 199, 131, 168, 134, 64, 167, 135, 26, 30, 192, 213, 37, 165, 171, 87, 96, 46, 38, 158, 22, 208, 102, 77, 164, 191, 33, 174, 122, 98, 138, 16, 27, 53, 93, 197, 119, 216, 150, 139, 20, 186, 72, 151, 169, 68, 55, 205, 182, 50, 222, 41, 183, 81, 97, 201, 101, 126, 177, 157, 166, 159, 219, 49, 12, 75, 116, 115, 178, 153, 117, 76, 9, 217, 110, 121, 202, 15, 31, 91, 90, 146, 220, 184, 57, 114, 120, 118, 19, 65, 51, 137, 21, 210, 132, 127, 69, 161, 67, 107, 44, 221, 155, 188, 88, 129, 18, 100, 70, 162, 196, 173, 95, 218, 6, 73, 109, 61, 105, 125, 112, 181, 143, 54, 209, 45, 156, 99, 147, 111, 212, 189, 124, 84, 163, 180, 48, 82, 204, 160, 34, 149, 42, 24, 71, 211, 66, 8, 74, 79, 154, 85, 128, 113, 17, 145, 170, 63, 140, 141, 92, 1, 133, 10, 207, 2, 142, 58, 40, 13, 190, 194, 3, 94, 86, 89, 4, 14, 179, 32, 148, 60, 56, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.46", "10 0.23", "11 0.23", "12 0.33", "13 0.66", "14 0.66", "2 -0.65", "23 0.36", "24 0.36", "25 0.36", "26 0.36", "27 0.5", "28 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.99", "7 -0.99", "9 0.33" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "3 2 3 13 anion", "3 4 5 14 anion", "4 1 8 10 11 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }