PC-Compounds ::= { { id { id cid 24818183 }, 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, 57, 58, 59, 60, 61, 62 }, element { o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 20, 13, 26, 15, 28, 7, 22, 14, 8, 14, 34, 23, 9, 10, 33, 11, 12, 35, 36, 37, 13, 38, 17, 39, 15, 16, 17, 18, 21, 40, 24, 20, 22, 23, 41, 42, 25, 43, 29, 30, 27, 44, 27, 45, 31, 46, 47, 48, 32, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 33, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -21377, 10, -4 }, { 37816, 10, -4 }, { 44314, 10, -4 }, { 15263, 10, -4 }, { -31722, 10, -4 }, { -17231, 10, -4 }, { 19604, 10, -4 }, { -6792, 10, -4 }, { 6873, 10, -4 }, { -9517, 10, -4 }, { 162, 10, -2 }, { 10137, 10, -4 }, { 28788, 10, -4 }, { -29163, 10, -4 }, { 32052, 10, -4 }, { -38814, 10, -4 }, { 22726, 10, -4 }, { -34618, 10, -4 }, { -3037, 10, -4 }, { -17288, 10, -4 }, { -52414, 10, -4 }, { 1764, 10, -4 }, { 8499, 10, -4 }, { -44024, 10, -4 }, { -61819, 10, -4 }, { 32602, 10, -4 }, { -57624, 10, -4 }, { 45072, 10, -4 }, { -4494, 10, -4 }, { 9433, 10, -4 }, { 42601, 10, -4 }, { 56189, 10, -4 }, { -7229, 10, -4 }, { -16014, 10, -4 }, { -19044, 10, -4 }, { -1625, 10, -4 }, { -10155, 10, -4 }, { 13494, 10, -4 }, { 3012, 10, -4 }, { 24936, 10, -4 }, { -23311, 10, -4 }, { -18235, 10, -4 }, { -55905, 10, -4 }, { -41247, 10, -4 }, { -7241, 10, -3 }, { 30915, 10, -4 }, { 23232, 10, -4 }, { -64956, 10, -4 }, { 47183, 10, -4 }, { 35805, 10, -4 }, { -6448, 10, -4 }, { 1957, 10, -4 }, { -14005, 10, -4 }, { 3389, 10, -4 }, { 19735, 10, -4 }, { 5815, 10, -4 }, { 38967, 10, -4 }, { 44493, 10, -4 }, { 52213, 10, -4 }, { 6575, 10, -3 }, { 57134, 10, -4 }, { 54278, 10, -4 } }, y { { 9946, 10, -4 }, { -14678, 10, -4 }, { -2344, 10, -4 }, { 19806, 10, -4 }, { -26235, 10, -4 }, { -15776, 10, -4 }, { 25276, 10, -4 }, { -25756, 10, -4 }, { -19517, 10, -4 }, { -3694, 10, -3 }, { -19944, 10, -4 }, { -13329, 10, -4 }, { -14187, 10, -4 }, { -16686, 10, -4 }, { -8, 10, -1 }, { -5931, 10, -4 }, { -7571, 10, -4 }, { 7017, 10, -4 }, { 2284, 10, -3 }, { 23174, 10, -4 }, { -8719, 10, -4 }, { 18403, 10, -4 }, { 27001, 10, -4 }, { 17178, 10, -4 }, { 1444, 10, -4 }, { -14837, 10, -4 }, { 14391, 10, -4 }, { 8833, 10, -4 }, { 12706, 10, -4 }, { 32725, 10, -4 }, { -8305, 10, -4 }, { 18014, 10, -4 }, { -30309, 10, -4 }, { -8058, 10, -4 }, { -4189, 10, -3 }, { -44532, 10, -4 }, { -33171, 10, -4 }, { -25078, 10, -4 }, { -12902, 10, -4 }, { -3112, 10, -4 }, { 27369, 10, -4 }, { 29621, 10, -4 }, { -18748, 10, -4 }, { 27329, 10, -4 }, { -731, 10, -4 }, { -25211, 10, -4 }, { -9182, 10, -4 }, { 22283, 10, -4 }, { 5263, 10, -4 }, { 14694, 10, -4 }, { 2033, 10, -4 }, { 13828, 10, -4 }, { 17659, 10, -4 }, { 41821, 10, -4 }, { 35357, 10, -4 }, { 25559, 10, -4 }, { -835, 10, -3 }, { 2046, 10, -4 }, { -13538, 10, -4 }, { 12681, 10, -4 }, { 26661, 10, -4 }, { 21562, 10, -4 } }, z { { -4108, 10, -4 }, { 12414, 10, -4 }, { -11634, 10, -4 }, { 16359, 10, -4 }, { 9644, 10, -4 }, { -5132, 10, -4 }, { 4344, 10, -4 }, { -4586, 10, -4 }, { -6437, 10, -4 }, { -14624, 10, -4 }, { 3927, 10, -4 }, { -18505, 10, -4 }, { 2223, 10, -4 }, { 2113, 10, -4 }, { -9845, 10, -4 }, { 3, 10, -2 }, { -2021, 10, -3 }, { -275, 10, -3 }, { 3987, 10, -4 }, { -696, 10, -4 }, { 1655, 10, -4 }, { 16025, 10, -4 }, { -2882, 10, -4 }, { -4445, 10, -4 }, { -4, 10, -3 }, { 25688, 10, -4 }, { -3089, 10, -4 }, { -20461, 10, -4 }, { 28031, 10, -4 }, { -16413, 10, -4 }, { 3499, 10, -3 }, { -15848, 10, -4 }, { 5392, 10, -4 }, { -11619, 10, -4 }, { -1243, 10, -3 }, { -14305, 10, -4 }, { -24893, 10, -4 }, { 13109, 10, -4 }, { -26698, 10, -4 }, { -29862, 10, -4 }, { 7477, 10, -4 }, { -9506, 10, -4 }, { 3974, 10, -4 }, { -7116, 10, -4 }, { 987, 10, -4 }, { 28779, 10, -4 }, { 26474, 10, -4 }, { -4477, 10, -4 }, { -306, 10, -2 }, { -20495, 10, -4 }, { 26583, 10, -4 }, { 36802, 10, -4 }, { 30214, 10, -4 }, { -17178, 10, -4 }, { -19037, 10, -4 }, { -23858, 10, -4 }, { 45305, 10, -4 }, { 31955, 10, -4 }, { 3461, 10, -3 }, { -15616, 10, -4 }, { -22477, 10, -4 }, { -5665, 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 "017AB20700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 851869, 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 { 45678, 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 { "10759866 29 18260272927979304198", "10816530 23 15070628268696588110", "11112241 14 16341981439206361235", "12035758 1 18342164554237607387", "12156800 1 16458186477798502188", "12422481 6 18055604417784112688", "12788726 201 18129389211029071569", "13402501 40 18341901800701404421", "13726171 33 18337972124279207816", "15238133 3 18335413530656270730", "15297060 5 17986973863845130254", "15324884 4 17130991052388063246", "161222 619 17273383215300558800", "17492 54 18337691766463031452", "19319366 153 17967812747506765714", "20511986 3 18040148526533581900", "20691752 17 17895744218866697431", "20715895 44 17320975340154751245", "20764821 26 18339913918212073719", "20905425 154 17768252662517331487", "21033648 29 17989198244356145779", "23559900 14 18411701015526736653", "350125 39 18339934800675356415", "3680242 22 18264774259779364699", "508706 21 18198058295108706663", "513532 50 16343701070891701184", "5265222 85 17405146713252529112", "6823239 73 18202566210919350408", "8509985 295 18261948561998442339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61924, 10, -2 }, { 109, 10, -1 }, { 391, 10, -2 }, { 245, 10, -2 }, { 724, 10, -2 }, { 11, 10, -2 }, { -19, 10, -1 }, { 123, 10, -2 }, { 92, 10, -2 }, { -13, 10, -2 }, { 78, 10, -2 }, { -429, 10, -2 }, { -13, 10, -2 }, { -133, 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 { 1308622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 66, 106, 18, 6, 118, 121, 150, 38, 23, 144, 98, 4, 133, 72, 89, 136, 117, 122, 37, 35, 116, 145, 67, 69, 79, 43, 94, 104, 49, 85, 30, 163, 155, 165, 3, 58, 63, 99, 134, 111, 77, 161, 1, 112, 101, 143, 31, 8, 120, 137, 96, 164, 51, 17, 108, 33, 110, 127, 167, 156, 13, 75, 169, 74, 148, 5, 25, 105, 128, 65, 20, 125, 78, 87, 113, 10, 57, 153, 159, 73, 166, 41, 139, 16, 90, 88, 44, 83, 114, 54, 103, 86, 157, 27, 47, 158, 26, 129, 21, 61, 14, 132, 15, 71, 115, 11, 160, 107, 80, 162, 12, 34, 102, 28, 135, 81, 7, 84, 68, 62, 19, 131, 32, 97, 53, 55, 95, 126, 92, 152, 9, 40, 82, 48, 123, 149, 70, 50, 56, 59, 168, 45, 141, 100, 64, 46, 22, 146, 76, 60, 91, 147, 154, 39, 142, 119, 138, 52, 42, 140, 109, 124, 36, 151, 93, 24, 29, 130 } } } } }, 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 -0.36", "11 -0.15", "12 -0.15", "13 0.08", "14 0.54", "15 0.08", "16 0.09", "17 -0.15", "18 0.08", "19 -0.18", "2 -0.36", "20 0.46", "21 -0.15", "22 -0.04", "23 0.11", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 0.28", "29 0.18", "3 -0.36", "30 0.18", "34 0.37", "38 0.15", "39 0.15", "4 -0.02", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "5 -0.57", "6 -0.73", "7 -0.41", "8 0.44", "9 -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 { 11, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 4 7 19 22 23 rings", "6 16 18 21 24 25 27 rings", "6 9 11 12 13 15 17 rings" } } }, count { heavy-atom 32, 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 2 } } }