PC-Compounds ::= { { id { id cid 54706016 }, 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 }, element { o, o, o, o, 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, 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, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, 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, 57 }, conformers { { x { { 487, 10, -4 }, { -25163, 10, -4 }, { 31822, 10, -4 }, { -989, 10, -4 }, { -14959, 10, -4 }, { 18984, 10, -4 }, { -32724, 10, -4 }, { 3603, 10, -3 }, { -16238, 10, -4 }, { -39764, 10, -4 }, { -38761, 10, -4 }, { -15058, 10, -4 }, { 10256, 10, -4 }, { -1586, 10, -4 }, { -15042, 10, -4 }, { -26884, 10, -4 }, { 24356, 10, -4 }, { 10421, 10, -4 }, { -1769, 10, -4 }, { -1799, 10, -3 }, { 32197, 10, -4 }, { -27862, 10, -4 }, { 19669, 10, -4 }, { -23484, 10, -4 }, { 23414, 10, -4 }, { 30145, 10, -4 }, { 41988, 10, -4 }, { -39693, 10, -4 }, { -50604, 10, -4 }, { 37691, 10, -4 }, { -25593, 10, -4 }, { 49434, 10, -4 }, { 47267, 10, -4 }, { -15817, 10, -4 }, { 7776, 10, -4 }, { -2435, 10, -4 }, { -25182, 10, -4 }, { 17095, 10, -4 }, { 33206, 10, -4 }, { 19347, 10, -4 }, { 828, 10, -3 }, { -25575, 10, -4 }, { 27524, 10, -4 }, { 44067, 10, -4 }, { -36029, 10, -4 }, { -33949, 10, -4 }, { -49835, 10, -4 }, { -52804, 10, -4 }, { -4871, 10, -3 }, { -59996, 10, -4 }, { -17433, 10, -4 }, { 11798, 10, -4 }, { 5692, 10, -3 }, { 53105, 10, -4 }, { -46217, 10, -4 }, { -41524, 10, -4 }, { 42142, 10, -4 } }, y { { -3862, 10, -4 }, { -6803, 10, -4 }, { -26655, 10, -4 }, { -2473, 10, -4 }, { 20699, 10, -4 }, { 15171, 10, -4 }, { 5073, 10, -4 }, { 27673, 10, -4 }, { 35353, 10, -4 }, { -15345, 10, -4 }, { 30525, 10, -4 }, { -1416, 10, -3 }, { -17173, 10, -4 }, { -15203, 10, -4 }, { -3587, 10, -4 }, { -11995, 10, -4 }, { -19983, 10, -4 }, { -5236, 10, -4 }, { -3812, 10, -4 }, { 10503, 10, -4 }, { -7281, 10, -4 }, { 2398, 10, -4 }, { 4465, 10, -4 }, { 13386, 10, -4 }, { -3018, 10, -3 }, { 4376, 10, -4 }, { -707, 10, -3 }, { -29137, 10, -4 }, { -13368, 10, -4 }, { 15898, 10, -4 }, { 27477, 10, -4 }, { 4422, 10, -4 }, { 15904, 10, -4 }, { -23999, 10, -4 }, { -25904, 10, -4 }, { -23904, 10, -4 }, { -18208, 10, -4 }, { -38679, 10, -4 }, { -34522, 10, -4 }, { -25762, 10, -4 }, { -5598, 10, -4 }, { 34, 10, -3 }, { -35177, 10, -4 }, { -15877, 10, -4 }, { -36228, 10, -4 }, { -303, 10, -2 }, { -32279, 10, -4 }, { -2775, 10, -4 }, { -183, 10, -2 }, { -17447, 10, -4 }, { 29326, 10, -4 }, { 13814, 10, -4 }, { 4376, 10, -4 }, { 24804, 10, -4 }, { 2368, 10, -3 }, { 39922, 10, -4 }, { 34369, 10, -4 } }, z { { -14874, 10, -4 }, { 22417, 10, -4 }, { 7538, 10, -4 }, { 32795, 10, -4 }, { 17016, 10, -4 }, { 20858, 10, -4 }, { -23974, 10, -4 }, { 5551, 10, -4 }, { -8321, 10, -4 }, { -2188, 10, -4 }, { -9931, 10, -4 }, { 1412, 10, -4 }, { 3162, 10, -4 }, { -6533, 10, -4 }, { 12851, 10, -4 }, { -8248, 10, -4 }, { -2898, 10, -4 }, { 12263, 10, -4 }, { 20614, 10, -4 }, { 8086, 10, -4 }, { -609, 10, -3 }, { -12977, 10, -4 }, { 12168, 10, -4 }, { -3848, 10, -4 }, { -14372, 10, -4 }, { 1704, 10, -4 }, { -16199, 10, -4 }, { 2672, 10, -4 }, { -11804, 10, -4 }, { -1178, 10, -4 }, { -7554, 10, -4 }, { -188, 10, -2 }, { -11318, 10, -4 }, { 6181, 10, -4 }, { 9401, 10, -4 }, { -13149, 10, -4 }, { -17163, 10, -4 }, { -1152, 10, -3 }, { -16708, 10, -4 }, { -23523, 10, -4 }, { -20407, 10, -4 }, { 29009, 10, -4 }, { 9402, 10, -4 }, { -22204, 10, -4 }, { -4843, 10, -4 }, { 11903, 10, -4 }, { 5442, 10, -4 }, { -13454, 10, -4 }, { -21409, 10, -4 }, { -7859, 10, -4 }, { 13342, 10, -4 }, { 27241, 10, -4 }, { -26669, 10, -4 }, { -13518, 10, -4 }, { -9127, 10, -4 }, { -12578, 10, -4 }, { 2036, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342BF6000000001" }, { 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 { 1159898, 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 { 91496, 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 { "10498660 4 18334286587061708836", "10863032 1 18339075999687987327", "11578080 2 18117583771639378885", "11640471 11 16081357566386770883", "12553582 1 15985381187861231095", "12714826 92 17775560919002432703", "12788726 201 18114174251186591593", "13009979 54 17201655341955460974", "13224815 77 18335138700220378318", "13583140 156 17754195101482278147", "14787075 74 17532645948385195995", "14955137 171 17908998934766672851", "15324884 4 17763745785830083282", "15664445 248 18193262208192699433", "17349148 13 16950847006667341726", "18981168 100 17023478447095858426", "19930381 70 18193837273953489901", "20429585 67 18265058101399125795", "20775530 9 11597990069802217276", "21857420 4 15828846208638459910", "22182313 1 17845917611179844825", "22393880 68 18341337708581984078", "22907989 373 18130227056195607517", "23227448 37 18338233739806722093", "23419403 2 16812096499443170857", "23557571 272 17459206233502527483", "23559900 14 18265596711288136035", "238 59 18411979165855310102", "3380486 77 15821208936294689714", "460360 51 18340206267988403482", "46194498 28 18058740216346142956", "469060 322 18265064710878936979", "57527295 17 17970077660340921370", "57527585 21 17752515245246362149" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61634, 10, -2 }, { 893, 10, -2 }, { 337, 10, -2 }, { 221, 10, -2 }, { 217, 10, -2 }, { 112, 10, -2 }, { 99, 10, -2 }, { 37, 10, -2 }, { -482, 10, -2 }, { -112, 10, -2 }, { -73, 10, -2 }, { -2, 10, -1 }, { 21, 10, -2 }, { 78, 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 { 1366239, 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 { 3215, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 36, 6, 8, 21, 44, 38, 3, 32, 34, 14, 7, 29, 31, 4, 25, 2, 27, 10, 24, 35, 20, 47, 13, 5, 23, 22, 45, 43, 18, 9, 30, 17, 16, 15, 26, 40, 42, 37, 11, 19, 46, 39, 12, 28, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 1, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }