PC-Compounds ::= { { id { id cid 42605344 }, 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 }, element { cl, p, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19 }, aid2 { 18, 4, 5, 6, 7, 19, 9, 10, 11, 9, 12, 13, 19, 14, 20, 21, 15, 22, 23, 16, 24, 17, 25, 26, 27, 28, 29, 30, 31, 18, 32, 18, 33, 34 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 4, lbottom 8, right 19, rtop 3, rbottom 34, parity same, type planar } }, 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 }, conformers { { x { { -50105, 10, -4 }, { 1642, 10, -3 }, { 12951, 10, -4 }, { 12166, 10, -4 }, { 31914, 10, -4 }, { 8744, 10, -4 }, { 13853, 10, -4 }, { -11699, 10, -4 }, { 863, 10, -4 }, { 35132, 10, -4 }, { 7853, 10, -4 }, { -20382, 10, -4 }, { -14891, 10, -4 }, { 50056, 10, -4 }, { 321, 10, -4 }, { -32257, 10, -4 }, { -26767, 10, -4 }, { -35451, 10, -4 }, { 1278, 10, -4 }, { 32169, 10, -4 }, { 29777, 10, -4 }, { 257, 10, -3 }, { 17943, 10, -4 }, { -18037, 10, -4 }, { -8234, 10, -4 }, { 53195, 10, -4 }, { 55565, 10, -4 }, { 52895, 10, -4 }, { -9729, 10, -4 }, { -537, 10, -4 }, { 5414, 10, -4 }, { -38922, 10, -4 }, { -29123, 10, -4 }, { -7106, 10, -4 } }, y { { -13712, 10, -4 }, { -1557, 10, -4 }, { 37634, 10, -4 }, { 10331, 10, -4 }, { -4333, 10, -4 }, { -145, 10, -2 }, { 1232, 10, -4 }, { 9916, 10, -4 }, { 17642, 10, -4 }, { -7043, 10, -4 }, { -26138, 10, -4 }, { 10196, 10, -4 }, { 2326, 10, -4 }, { -9293, 10, -4 }, { -36829, 10, -4 }, { 2889, 10, -4 }, { -4982, 10, -4 }, { -47, 10, -2 }, { 30921, 10, -4 }, { 1425, 10, -4 }, { -15975, 10, -4 }, { -23727, 10, -4 }, { -29594, 10, -4 }, { 16009, 10, -4 }, { 2004, 10, -4 }, { -1767, 10, -3 }, { -476, 10, -4 }, { -11414, 10, -4 }, { -33346, 10, -4 }, { -45982, 10, -4 }, { -39162, 10, -4 }, { 319, 10, -3 }, { -10855, 10, -4 }, { 37634, 10, -4 } }, z { { 3101, 10, -4 }, { -7069, 10, -4 }, { -67, 10, -4 }, { 3068, 10, -4 }, { -3229, 10, -4 }, { -1061, 10, -4 }, { -21604, 10, -4 }, { 1974, 10, -4 }, { 1608, 10, -4 }, { 10301, 10, -4 }, { -9097, 10, -4 }, { -8939, 10, -4 }, { 13233, 10, -4 }, { 11465, 10, -4 }, { -1473, 10, -4 }, { -8593, 10, -4 }, { 13581, 10, -4 }, { 2667, 10, -4 }, { 133, 10, -4 }, { 16565, 10, -4 }, { 13657, 10, -4 }, { -18374, 10, -4 }, { -11553, 10, -4 }, { -17824, 10, -4 }, { 21825, 10, -4 }, { 515, 10, -3 }, { 8026, 10, -4 }, { 21811, 10, -4 }, { 1131, 10, -4 }, { -7394, 10, -4 }, { 7936, 10, -4 }, { -17174, 10, -4 }, { 22419, 10, -4 }, { -1003, 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 "028A1B2000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 33743, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 10148, 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 { "10906281 52 18265061236219362689", "12507560 14 18340486759016442969", "12553582 1 18267044807067164081", "12930653 34 18053374397670313776", "13140716 1 18197779006249263475", "14178342 30 18200324208079139289", "14863182 85 18340502087644582982", "15207287 21 18187367627424258291", "16945 1 18340506520593358449", "20028762 73 17987513878574088775", "20344682 10 18341046316156677502", "20600515 1 18272941526560786944", "20645477 70 18265330793515797635", "21061003 4 18342177747807525313", "23402539 116 18340196410573904138", "23419403 2 17896857997885558588", "23557571 272 18266181621382253473", "23559900 14 17821720637930161696", "23728640 28 16680075406555111219", "24859131 72 18118394056402346610", "2748010 2 17760109675481360803", "3286 77 18261110820269213373", "4340502 62 17769104780440447299", "568465 68 18410579482751924515", "59554788 191 18260542290900599948", "81228 2 17977680705304636912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36598, 10, -2 }, { 721, 10, -2 }, { 344, 10, -2 }, { 131, 10, -2 }, { 33, 10, -2 }, { 49, 10, -2 }, { -17, 10, -2 }, { -356, 10, -2 }, { 238, 10, -2 }, { 94, 10, -2 }, { -41, 10, -2 }, { 27, 10, -2 }, { -16, 10, -2 }, { 14, 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 { 716162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2226, 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, 57, 95, 103, 190, 50, 37, 170, 72, 88, 19, 161, 164, 153, 98, 173, 10, 7, 196, 199, 168, 154, 70, 140, 90, 108, 51, 169, 34, 40, 149, 82, 131, 136, 27, 87, 59, 55, 26, 163, 157, 8, 28, 6, 112, 41, 17, 151, 166, 133, 38, 146, 125, 106, 116, 68, 36, 138, 132, 60, 128, 48, 184, 167, 176, 14, 92, 46, 178, 180, 142, 97, 29, 33, 94, 53, 43, 135, 110, 49, 47, 64, 188, 145, 99, 44, 71, 62, 198, 32, 30, 2, 195, 191, 104, 148, 83, 156, 130, 147, 189, 86, 155, 9, 129, 126, 5, 193, 21, 91, 79, 117, 101, 4, 162, 22, 111, 120, 67, 158, 69, 192, 102, 15, 159, 124, 174, 144, 109, 114, 20, 76, 122, 13, 197, 113, 185, 25, 31, 39, 45, 127, 177, 171, 84, 42, 11, 182, 61, 115, 137, 160, 63, 77, 93, 165, 24, 56, 175, 107, 186, 134, 18, 152, 16, 52, 75, 123, 187, 66, 194, 143, 35, 118, 96, 65, 54, 183, 139, 12, 105, 179, 89, 181, 23, 58, 73, 3, 80, 150, 100, 78, 172, 119, 85, 81, 141, 74, 121 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 0.28", "11 0.28", "12 -0.15", "13 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 1.51", "24 0.15", "25 0.15", "3 -0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.35", "5 -0.55", "6 -0.55", "7 -0.7", "8 0.03", "9 0.05" } }, { 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 { "2", "1 7 acceptor", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }