PC-Compounds ::= { { id { id cid 53377455 }, 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 }, element { cl, cl, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 24, 27, 14, 23, 11, 14, 28, 10, 13, 12, 23, 33, 10, 12, 15, 14, 13, 17, 16, 18, 19, 29, 20, 30, 21, 31, 22, 32, 20, 34, 35, 22, 24, 25, 26, 36, 27, 37, 38 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, 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, 34, 35, 36, 37, 38 }, conformers { { x { { -63021, 10, -4 }, { -46959, 10, -4 }, { 7489, 10, -4 }, { -846, 10, -4 }, { 42172, 10, -4 }, { -20369, 10, -4 }, { -6541, 10, -4 }, { 21019, 10, -4 }, { 13488, 10, -4 }, { -456, 10, -4 }, { -26906, 10, -4 }, { 23655, 10, -4 }, { -19848, 10, -4 }, { -7198, 10, -4 }, { 16359, 10, -4 }, { 36692, 10, -4 }, { -40205, 10, -4 }, { -26334, 10, -4 }, { 29397, 10, -4 }, { 39564, 10, -4 }, { -46558, 10, -4 }, { -39631, 10, -4 }, { 30097, 10, -4 }, { 24264, 10, -4 }, { 30563, 10, -4 }, { 21497, 10, -4 }, { 8615, 10, -4 }, { -25454, 10, -4 }, { 8537, 10, -4 }, { 45131, 10, -4 }, { -45514, 10, -4 }, { -20904, 10, -4 }, { 11339, 10, -4 }, { 3163, 10, -3 }, { 49708, 10, -4 }, { 4116, 10, -3 }, { 24281, 10, -4 }, { -189, 10, -4 } }, y { { -686, 10, -3 }, { -19341, 10, -4 }, { -28061, 10, -4 }, { 29313, 10, -4 }, { -12905, 10, -4 }, { 18594, 10, -4 }, { 7985, 10, -4 }, { -2864, 10, -4 }, { 20194, 10, -4 }, { 16356, 10, -4 }, { 9716, 10, -4 }, { 10674, 10, -4 }, { 4426, 10, -4 }, { 2218, 10, -3 }, { 33654, 10, -4 }, { 14612, 10, -4 }, { 6186, 10, -4 }, { -4567, 10, -4 }, { 37593, 10, -4 }, { 28072, 10, -4 }, { -2785, 10, -4 }, { -8163, 10, -4 }, { -13518, 10, -4 }, { -26844, 10, -4 }, { -39075, 10, -4 }, { -49585, 10, -4 }, { -44986, 10, -4 }, { 22283, 10, -4 }, { 41188, 10, -4 }, { 7924, 10, -4 }, { 10418, 10, -4 }, { -8735, 10, -4 }, { -5209, 10, -4 }, { 4807, 10, -3 }, { 31153, 10, -4 }, { -40502, 10, -4 }, { -59989, 10, -4 }, { -50755, 10, -4 } }, z { { 354, 10, -3 }, { -21617, 10, -4 }, { 5436, 10, -4 }, { 20807, 10, -4 }, { -289, 10, -3 }, { 14967, 10, -4 }, { -6989, 10, -4 }, { -803, 10, -4 }, { -2329, 10, -4 }, { 85, 10, -3 }, { 6386, 10, -4 }, { -307, 10, -3 }, { -4417, 10, -4 }, { 13172, 10, -4 }, { -4599, 10, -4 }, { -6082, 10, -4 }, { 8759, 10, -4 }, { -12942, 10, -4 }, { -7612, 10, -4 }, { -8353, 10, -4 }, { 194, 10, -4 }, { -10645, 10, -4 }, { -837, 10, -4 }, { 2222, 10, -4 }, { 2927, 10, -4 }, { 6145, 10, -4 }, { 7779, 10, -4 }, { 22949, 10, -4 }, { -4126, 10, -4 }, { -6921, 10, -4 }, { 17257, 10, -4 }, { -21405, 10, -4 }, { 125, 10, -3 }, { -9398, 10, -4 }, { -10717, 10, -4 }, { 1228, 10, -4 }, { 7208, 10, -4 }, { 10236, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E79AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771857, 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 { 45703, 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 { "10090160 65 18338233885413636252", "1100329 8 18337670918971409566", "11014199 57 17833270822522068266", "11069576 57 18341034277237078143", "11135609 187 18335985375560977260", "11578080 2 18129357363683704264", "11756154 67 17546454375347441359", "11991303 11 17534636099250080380", "12107183 9 17980210686509154009", "12553582 1 18048321042155533478", "12788726 201 17703526440816134937", "13004483 165 17615964413622602696", "13009979 54 17987239915499426690", "13533116 47 18412825807363268899", "13540713 4 17263020542217754780", "13785724 45 17908999707665665647", "138480 1 18264208002638042454", "14659021 117 17395572793010119586", "14844126 61 16747894404816698122", "15250474 111 18271798077787078607", "15403338 16 18412544276378027583", "16993438 75 17540540544493446666", "17138139 8 17698993308619103847", "19319366 153 18268991054095937943", "19427546 62 18047476908782440172", "19930381 70 18335144137422459771", "20028762 73 18343018900605743134", "20511986 3 17917139589735589189", "20642791 105 17327735610204998252", "20645477 70 18187081780065253961", "20764821 26 18265612267617549378", "20775438 99 17324597186842756100", "20775530 9 18194391191538180299", "21133410 171 16597546188545211131", "21133410 52 18266717187490638498", "21421861 104 18199204922622379145", "235170 7 17676758864475989997", "23598288 3 17774432794366042581", "23728640 28 16317519118122818514", "345986 75 18059574633912609345", "4409770 3 17544482311375181262", "463206 1 18270959154388233891", "5309563 4 18192151486489446690", "5312544 6 18410858793249864415", "563151 97 18337685186494791940", "613672 6 17830428619113054510", "7097593 13 18053672369321308184", "9777508 108 17546449341708827240" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53655, 10, -2 }, { 971, 10, -2 }, { 613, 10, -2 }, { 137, 10, -2 }, { 1243, 10, -2 }, { 634, 10, -2 }, { -3, 10, -2 }, { 84, 10, -2 }, { -249, 10, -2 }, { -88, 10, -1 }, { 131, 10, -2 }, { 135, 10, -2 }, { -36, 10, -2 }, { -248, 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 { 1159311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2954, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 14, 12, 19, 15, 5, 9, 4, 11, 22, 6, 8, 10, 21, 13, 17, 7, 3, 20, 16, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 0.36", "11 0.12", "12 0.12", "13 0.18", "14 0.63", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 0.18", "23 0.71", "24 -0.05", "25 -0.15", "26 -0.15", "27 -0.11", "28 0.37", "29 0.15", "3 -0.08", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.57", "6 -0.55", "7 -0.63", "8 -0.55", "9 0.09" } }, { 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 { 4, 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 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "5 3 24 25 26 27 rings", "6 11 13 17 18 21 22 rings", "6 6 7 10 11 13 14 rings", "6 9 12 15 16 19 20 rings" } } }, count { heavy-atom 27, 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 10 } } }