PC-Compounds ::= { { id { id cid 57440258 }, 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, 54, 55, 56 }, element { s, o, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 12, 24, 6, 8, 9, 7, 13, 16, 24, 25, 49, 7, 10, 28, 29, 30, 11, 14, 12, 15, 31, 32, 33, 18, 19, 21, 34, 35, 17, 36, 22, 37, 38, 39, 40, 20, 24, 20, 41, 23, 42, 43, 44, 45, 46, 23, 47, 48, 26, 50, 51, 27, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 28, parity clockwise, 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, 53, 54, 55, 56 }, conformers { { x { { -23797, 10, -4 }, { 31504, 10, -4 }, { -16977, 10, -4 }, { 1119, 10, -4 }, { 41392, 10, -4 }, { -13586, 10, -4 }, { -535, 10, -4 }, { -6242, 10, -4 }, { -30727, 10, -4 }, { -12704, 10, -4 }, { -8138, 10, -4 }, { -3505, 10, -3 }, { 15212, 10, -4 }, { 667, 10, -3 }, { -40642, 10, -4 }, { -6973, 10, -4 }, { 17223, 10, -4 }, { 2527, 10, -4 }, { -48694, 10, -4 }, { 15157, 10, -4 }, { 17172, 10, -4 }, { -54184, 10, -4 }, { -58217, 10, -4 }, { 30353, 10, -4 }, { 5507, 10, -3 }, { 61296, 10, -4 }, { 61769, 10, -4 }, { -21474, 10, -4 }, { 8181, 10, -4 }, { 517, 10, -4 }, { -11162, 10, -4 }, { -21737, 10, -4 }, { -4541, 10, -4 }, { 193, 10, -2 }, { 21166, 10, -4 }, { 8447, 10, -4 }, { -38359, 10, -4 }, { -17408, 10, -4 }, { -7459, 10, -4 }, { -3135, 10, -4 }, { 1074, 10, -4 }, { -52053, 10, -4 }, { 22948, 10, -4 }, { 12287, 10, -4 }, { 13486, 10, -4 }, { 27864, 10, -4 }, { -61542, 10, -4 }, { -68727, 10, -4 }, { 40079, 10, -4 }, { 5535, 10, -3 }, { 60694, 10, -4 }, { 71495, 10, -4 }, { 55662, 10, -4 }, { 51717, 10, -4 }, { 67238, 10, -4 }, { 66852, 10, -4 } }, y { { -24469, 10, -4 }, { -3675, 10, -4 }, { 1372, 10, -4 }, { 33409, 10, -4 }, { -16818, 10, -4 }, { 15224, 10, -4 }, { 18973, 10, -4 }, { -7694, 10, -4 }, { -2034, 10, -4 }, { 16349, 10, -4 }, { -19866, 10, -4 }, { -13645, 10, -4 }, { 3682, 10, -3 }, { -5172, 10, -4 }, { 5763, 10, -4 }, { 38549, 10, -4 }, { -14165, 10, -4 }, { -28855, 10, -4 }, { -17017, 10, -4 }, { -26003, 10, -4 }, { 51868, 10, -4 }, { 2341, 10, -4 }, { -9043, 10, -4 }, { -11148, 10, -4 }, { -14582, 10, -4 }, { -2505, 10, -4 }, { -3978, 10, -4 }, { 21937, 10, -4 }, { 16848, 10, -4 }, { 14398, 10, -4 }, { 26827, 10, -4 }, { 12973, 10, -4 }, { 10687, 10, -4 }, { 32121, 10, -4 }, { 33249, 10, -4 }, { 1974, 10, -4 }, { 1489, 10, -3 }, { 35312, 10, -4 }, { 49485, 10, -4 }, { 3536, 10, -3 }, { -38234, 10, -4 }, { -25918, 10, -4 }, { -33437, 10, -4 }, { 56979, 10, -4 }, { 56125, 10, -4 }, { 54205, 10, -4 }, { 8628, 10, -4 }, { -1173, 10, -3 }, { -22342, 10, -4 }, { -13174, 10, -4 }, { -23677, 10, -4 }, { -1116, 10, -4 }, { 6559, 10, -4 }, { -45, 10, -2 }, { -13008, 10, -4 }, { 4634, 10, -4 } }, z { { 13968, 10, -4 }, { -18743, 10, -4 }, { -1912, 10, -4 }, { 2994, 10, -4 }, { -2397, 10, -4 }, { -5428, 10, -4 }, { 1703, 10, -4 }, { -18, 10, -4 }, { -1324, 10, -4 }, { -2063, 10, -3 }, { 6821, 10, -4 }, { 5385, 10, -4 }, { 4995, 10, -4 }, { -5149, 10, -4 }, { -7671, 10, -4 }, { 14055, 10, -4 }, { -3386, 10, -4 }, { 861, 10, -3 }, { 5877, 10, -4 }, { 353, 10, -3 }, { 5703, 10, -4 }, { -7193, 10, -4 }, { -383, 10, -4 }, { -8869, 10, -4 }, { -6493, 10, -4 }, { 408, 10, -4 }, { 1555, 10, -3 }, { -1903, 10, -4 }, { -4311, 10, -4 }, { 11635, 10, -4 }, { -23457, 10, -4 }, { -25772, 10, -4 }, { -25141, 10, -4 }, { 14032, 10, -4 }, { -3507, 10, -4 }, { -13054, 10, -4 }, { -1307, 10, -3 }, { 13445, 10, -4 }, { 13895, 10, -4 }, { 2382, 10, -3 }, { 13935, 10, -4 }, { 1116, 10, -3 }, { 4901, 10, -4 }, { -2664, 10, -4 }, { 15087, 10, -4 }, { 5171, 10, -4 }, { -12124, 10, -4 }, { 46, 10, -4 }, { 6008, 10, -4 }, { -17352, 10, -4 }, { -4129, 10, -4 }, { -336, 10, -3 }, { -2106, 10, -4 }, { 19846, 10, -4 }, { 18444, 10, -4 }, { 20004, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036C780200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1067044, 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 { 40626, 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 { "10006869 2 17907578021929814305", "10670039 82 18266757805348505652", "10930396 42 18192123058754484440", "1100329 8 18338516455575280762", "11646440 116 18410304605014019899", "12035758 1 18410854407945882818", "12166972 35 17967537857236483788", "12236239 1 16877662366209188226", "12293681 160 18190173486851271707", "12516196 113 18413671301070572023", "12788726 201 18191867829595204643", "13140716 1 18191024710656942347", "13402501 40 18410569617665609480", "13540713 4 18044374062274907035", "140371 6 18341063951123524650", "14040221 97 17970910192913066300", "14787075 74 18335141977085435014", "14790565 3 17258780318010237881", "15131766 46 16414612987484301538", "15230672 131 17688875659231428420", "15775530 1 17685229652159231115", "15927050 60 17765434640454643676", "17980427 23 17632032887457791875", "1813 80 17703243840246483485", "18393751 57 17917131902234622842", "20600515 1 18189919576647742991", "20642791 105 18041553625142795828", "20642791 13 18200317597929700672", "20832881 197 18410864261075502429", "21029758 11 18410578370724737867", "21344244 246 17981593077620362511", "23402539 116 18259984872664810143", "23419403 2 18335969956976337149", "23557571 272 18339931394339328414", "23558518 356 17832723274236695118", "23559900 14 18410567418763601763", "283562 15 18264211309414583962", "3298306 158 17908431590455267100", "392239 28 18411141303492898784", "469060 322 18189064096662201464", "5171179 24 18050294961505959035", "532947 4 18268430324709452921", "59755656 215 18335426708260013310", "6004065 56 18342450495569004607", "7226269 152 18261114058353067482", "7399639 24 17917148278617829782" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53868, 10, -2 }, { 1151, 10, -2 }, { 493, 10, -2 }, { 134, 10, -2 }, { 655, 10, -2 }, { 792, 10, -2 }, { -19, 10, -2 }, { -634, 10, -2 }, { -4, 10, -2 }, { 236, 10, -2 }, { 22, 10, -1 }, { 38, 10, -2 }, { 22, 10, -2 }, { 148, 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 { 1120187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3085, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 14, 16, 12, 9, 17, 15, 5, 11, 20, 4, 19, 10, 7, 6, 13, 3, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.1", "12 0.1", "13 0.27", "14 -0.15", "15 -0.15", "16 0.27", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 0.3", "3 -0.57", "36 0.15", "37 0.15", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.73", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 84, 10, -1 } }, { 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 2 acceptor", "1 27 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 3 8 9 11 12 rings", "6 8 11 14 17 18 20 rings", "6 9 12 15 19 22 23 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }