PC-Compounds ::= { { id { id cid 68439737 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24 }, aid2 { 15, 21, 24, 22, 24, 7, 10, 11, 6, 14, 15, 7, 8, 25, 26, 27, 9, 28, 29, 10, 30, 31, 32, 33, 12, 13, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 16, 17, 44, 18, 45, 19, 20, 21, 46, 23, 47, 22, 23, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 25, parity any, type tetrahedral }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity any, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 8015, 10, -4 }, { -62899, 10, -4 }, { -70645, 10, -4 }, { 51524, 10, -4 }, { 16864, 10, -4 }, { 3051, 10, -3 }, { 3755, 10, -3 }, { 3811, 10, -3 }, { 52783, 10, -4 }, { 59051, 10, -4 }, { 57932, 10, -4 }, { 73086, 10, -4 }, { 53225, 10, -4 }, { 1499, 10, -3 }, { 634, 10, -3 }, { -7503, 10, -4 }, { -17493, 10, -4 }, { -31475, 10, -4 }, { -4012, 10, -3 }, { -35995, 10, -4 }, { -53119, 10, -4 }, { -57544, 10, -4 }, { -49211, 10, -4 }, { -73975, 10, -4 }, { 30618, 10, -4 }, { 37252, 10, -4 }, { 31922, 10, -4 }, { 33616, 10, -4 }, { 37623, 10, -4 }, { 58297, 10, -4 }, { 5361, 10, -3 }, { 59605, 10, -4 }, { 69232, 10, -4 }, { 55477, 10, -4 }, { 76494, 10, -4 }, { 77168, 10, -4 }, { 77853, 10, -4 }, { 5492, 10, -3 }, { 42609, 10, -4 }, { 58717, 10, -4 }, { 24293, 10, -4 }, { 8525, 10, -4 }, { 10035, 10, -4 }, { -8964, 10, -4 }, { -15492, 10, -4 }, { -36838, 10, -4 }, { -29576, 10, -4 }, { -52754, 10, -4 }, { -82145, 10, -4 }, { -77414, 10, -4 } }, y { { 413, 10, -3 }, { -17577, 10, -4 }, { 612, 10, -4 }, { -5772, 10, -4 }, { 8441, 10, -4 }, { 7046, 10, -4 }, { -4464, 10, -4 }, { 20179, 10, -4 }, { 18448, 10, -4 }, { 6592, 10, -4 }, { -1711, 10, -3 }, { -15692, 10, -4 }, { -30238, 10, -4 }, { 11263, 10, -4 }, { 6778, 10, -4 }, { 8056, 10, -4 }, { 1126, 10, -4 }, { 1305, 10, -4 }, { -9052, 10, -4 }, { 11915, 10, -4 }, { -8444, 10, -4 }, { 1941, 10, -4 }, { 12291, 10, -4 }, { -11773, 10, -4 }, { 4696, 10, -4 }, { -3217, 10, -4 }, { -13603, 10, -4 }, { 28055, 10, -4 }, { 23749, 10, -4 }, { 27623, 10, -4 }, { 16934, 10, -4 }, { 8813, 10, -4 }, { 6252, 10, -4 }, { -17267, 10, -4 }, { -14226, 10, -4 }, { -7854, 10, -4 }, { -24956, 10, -4 }, { -30379, 10, -4 }, { -3215, 10, -3 }, { -38695, 10, -4 }, { 11636, 10, -4 }, { 3553, 10, -4 }, { 20974, 10, -4 }, { 14411, 10, -4 }, { -5408, 10, -4 }, { -17342, 10, -4 }, { 2022, 10, -3 }, { 20476, 10, -4 }, { -9901, 10, -4 }, { -18949, 10, -4 } }, z { { 19774, 10, -4 }, { 497, 10, -3 }, { -8812, 10, -4 }, { 186, 10, -4 }, { -129, 10, -3 }, { 3133, 10, -4 }, { -4185, 10, -4 }, { 1251, 10, -4 }, { 5013, 10, -4 }, { -2331, 10, -4 }, { -6476, 10, -4 }, { -5461, 10, -4 }, { -278, 10, -4 }, { -1557, 10, -3 }, { 786, 10, -3 }, { 2425, 10, -4 }, { 8091, 10, -4 }, { 3446, 10, -4 }, { 7071, 10, -4 }, { -4597, 10, -4 }, { 2486, 10, -4 }, { -5385, 10, -4 }, { -9105, 10, -4 }, { -2216, 10, -4 }, { 13857, 10, -4 }, { -15068, 10, -4 }, { -1966, 10, -4 }, { 7424, 10, -4 }, { -9099, 10, -4 }, { 2654, 10, -4 }, { 15853, 10, -4 }, { -13072, 10, -4 }, { 1669, 10, -4 }, { -17184, 10, -4 }, { 4858, 10, -4 }, { -11934, 10, -4 }, { -892, 10, -3 }, { 10549, 10, -4 }, { -209, 10, -3 }, { -4572, 10, -4 }, { -21249, 10, -4 }, { -19874, 10, -4 }, { -16542, 10, -4 }, { -6202, 10, -4 }, { 16553, 10, -4 }, { 13259, 10, -4 }, { -7395, 10, -4 }, { -15268, 10, -4 }, { 4847, 10, -4 }, { -9753, 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 "04144EB900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 608114, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40751, 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 { "10066227 49 18412825755080441199", "10299344 5 17988928881466199707", "106641 1 17346873439484041634", "10670039 82 16588303843586949829", "10693767 8 18041554725140253330", "11135609 99 18272652359783251390", "11315181 36 18410295844014062689", "11524674 6 16988845012570379119", "117089 54 17556031195426468022", "11719270 70 17489588943770716902", "12166972 35 18409171025642776757", "12516196 113 18272650168585019624", "12616971 3 15554440825517199921", "13073987 5 18202566172112242353", "13533116 47 18201720656945634504", "13540713 4 16155424067269937056", "13668630 136 18272091565554999398", "13685833 64 18413109454939277574", "13782708 43 18272647952703173975", "13885169 127 18341895152503804809", "14251757 52 10665225955819662694", "14848160 23 18412825789265586373", "14849402 71 13326272840906912714", "15183329 4 17530964657250648338", "15352257 5 18411138043328371343", "15475509 35 17846490401663542090", "15716309 27 17917993893248146749", "17134984 74 18334295362397735162", "17844677 252 18412550902790313512", "18681886 176 18040993007641556577", "19377110 9 15841560651663539039", "20157964 124 18412263982580860240", "2026 5 18341332184558871855", "20281389 69 9943813287392182907", "20567600 75 18335700520396992980", "21033650 10 17313386652370114725", "21150785 3 17749113305094269060", "21344244 78 17703218543685890416", "21521239 73 18334856117042236138", "21623969 137 17917998273582285983", "21641784 216 14490751204932626598", "22061861 79 18410573980872308262", "2215653 11 18113622270389792098", "22224240 67 12391510875821779325", "22956985 138 16269422300905788414", "2297311 6 18260828207580064133", "23081809 10 17704079494568865657", "23522609 53 17416150449450161457", "23536379 177 18412545409801097817", "23559900 14 18337386158313108241", "23569943 247 17824820036264668458", "23576562 1 15141545668955349455", "29717793 49 17967535691913784604", "3004659 81 18333730208824650330", "34797466 226 18261110819773802344", "4073 2 18115310106532526306", "4098825 35 18339362968487292233", "445580 126 11242258489652647670", "465052 167 18059859442074000886", "531348 171 18272365335739916373", "5718773 13 18265895749341019082", "5758199 1 12967127220538197516", "59682541 35 13110952146018444262", "59682541 52 18261394429924031610", "59755656 215 17821444647025106635", "6438161 24 18187920648041025898", "6441014 3 17332527866068933670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46634, 10, -2 }, { 2213, 10, -2 }, { 212, 10, -2 }, { 107, 10, -2 }, { 986, 10, -2 }, { 96, 10, -2 }, { 7, 10, -2 }, { 1037, 10, -2 }, { -403, 10, -2 }, { -34, 10, -1 }, { -8, 10, -2 }, { 14, 10, -2 }, { -19, 10, -2 }, { 131, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 981173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2635, 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 { 3, 85, 147, 145, 35, 9, 77, 139, 172, 67, 159, 58, 55, 31, 74, 57, 176, 54, 117, 20, 89, 164, 144, 92, 96, 113, 152, 73, 182, 60, 84, 45, 178, 12, 173, 7, 132, 150, 148, 70, 26, 103, 160, 169, 69, 129, 21, 133, 168, 141, 161, 68, 79, 175, 118, 138, 8, 36, 100, 23, 30, 110, 50, 82, 104, 125, 14, 99, 32, 15, 4, 140, 10, 49, 47, 177, 181, 37, 51, 135, 40, 25, 34, 53, 27, 121, 1, 28, 18, 124, 157, 112, 87, 61, 180, 91, 56, 46, 137, 43, 78, 109, 24, 143, 174, 149, 154, 120, 16, 114, 136, 134, 130, 97, 66, 101, 76, 171, 165, 75, 65, 44, 48, 93, 108, 11, 128, 111, 52, 151, 81, 22, 163, 39, 95, 115, 29, 13, 122, 19, 156, 158, 2, 102, 59, 131, 86, 5, 167, 62, 72, 146, 116, 170, 6, 162, 179, 42, 119, 155, 90, 126, 105, 17, 38, 107, 94, 127, 71, 83, 123, 98, 153, 106, 80, 166, 33, 64, 88, 63, 142, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 -0.57", "10 0.27", "11 0.27", "14 0.3", "15 0.62", "16 -0.14", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.56", "3 -0.36", "4 -0.81", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.66", "6 0.3", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "3 11 12 13 hydrophobe", "5 2 3 21 22 24 rings", "6 18 19 20 21 22 23 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }