PC-Compounds ::= { { id { id cid 56846679 }, 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 }, 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 19, 25, 12, 11, 16, 5, 16, 37, 18, 38, 7, 8, 14, 15, 11, 26, 27, 12, 28, 29, 10, 11, 12, 13, 17, 30, 16, 18, 31, 32, 33, 34, 35, 36, 19, 20, 21, 22, 23, 39, 40, 41, 42, 24, 43, 24, 44, 45, 46, 47, 48 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 13, bottom 17, below 30, 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 }, conformers { { x { { -25705, 10, -4 }, { 7567, 10, -4 }, { 14641, 10, -4 }, { -3449, 10, -4 }, { -16234, 10, -4 }, { 36938, 10, -4 }, { 33137, 10, -4 }, { 29963, 10, -4 }, { 9696, 10, -4 }, { -5354, 10, -4 }, { 18278, 10, -4 }, { 15068, 10, -4 }, { -8518, 10, -4 }, { 52187, 10, -4 }, { 32967, 10, -4 }, { 2243, 10, -4 }, { -13103, 10, -4 }, { -19362, 10, -4 }, { -22325, 10, -4 }, { -10743, 10, -4 }, { -33195, 10, -4 }, { -29188, 10, -4 }, { -17607, 10, -4 }, { -26828, 10, -4 }, { -21075, 10, -4 }, { 37998, 10, -4 }, { 37041, 10, -4 }, { 31473, 10, -4 }, { 3411, 10, -3 }, { -787, 10, -3 }, { 55242, 10, -4 }, { 57495, 10, -4 }, { 55599, 10, -4 }, { 35838, 10, -4 }, { 22198, 10, -4 }, { 37984, 10, -4 }, { 1261, 10, -4 }, { -23264, 10, -4 }, { -3618, 10, -4 }, { -36605, 10, -4 }, { -33923, 10, -4 }, { -40049, 10, -4 }, { -36479, 10, -4 }, { -15773, 10, -4 }, { -32182, 10, -4 }, { -20425, 10, -4 }, { -28692, 10, -4 }, { -11439, 10, -4 } }, y { { -17919, 10, -4 }, { -21319, 10, -4 }, { 23278, 10, -4 }, { 39073, 10, -4 }, { 38162, 10, -4 }, { -6903, 10, -4 }, { 7883, 10, -4 }, { -15285, 10, -4 }, { 667, 10, -4 }, { 2859, 10, -4 }, { 10325, 10, -4 }, { -12703, 10, -4 }, { 17229, 10, -4 }, { -8444, 10, -4 }, { -11769, 10, -4 }, { 26657, 10, -4 }, { -5994, 10, -4 }, { 25218, 10, -4 }, { -15481, 10, -4 }, { -4391, 10, -4 }, { 21576, 10, -4 }, { -23365, 10, -4 }, { -12274, 10, -4 }, { -21762, 10, -4 }, { -35319, 10, -4 }, { 11865, 10, -4 }, { 13723, 10, -4 }, { -25965, 10, -4 }, { -13123, 10, -4 }, { 826, 10, -4 }, { -18892, 10, -4 }, { -247, 10, -3 }, { -5164, 10, -4 }, { -22244, 10, -4 }, { -11058, 10, -4 }, { -585, 10, -3 }, { 47778, 10, -4 }, { 45145, 10, -4 }, { 292, 10, -3 }, { 27985, 10, -4 }, { 11235, 10, -4 }, { 22849, 10, -4 }, { -30779, 10, -4 }, { -11024, 10, -4 }, { -27887, 10, -4 }, { -37521, 10, -4 }, { -41819, 10, -4 }, { -37542, 10, -4 } }, z { { -1826, 10, -3 }, { -13883, 10, -4 }, { 2181, 10, -4 }, { 2597, 10, -4 }, { -1218, 10, -4 }, { 2282, 10, -4 }, { 281, 10, -4 }, { -8488, 10, -4 }, { -5108, 10, -4 }, { -6142, 10, -4 }, { -1077, 10, -4 }, { -9285, 10, -4 }, { -4077, 10, -4 }, { 831, 10, -4 }, { 16374, 10, -4 }, { 608, 10, -4 }, { 3545, 10, -4 }, { -4943, 10, -4 }, { -871, 10, -4 }, { 17199, 10, -4 }, { -8919, 10, -4 }, { 8366, 10, -4 }, { 26437, 10, -4 }, { 22021, 10, -4 }, { -2045, 10, -3 }, { -873, 10, -3 }, { 8729, 10, -4 }, { -6496, 10, -4 }, { -18413, 10, -4 }, { -16592, 10, -4 }, { 2093, 10, -4 }, { 8329, 10, -4 }, { -9052, 10, -4 }, { 1785, 10, -3 }, { 18181, 10, -4 }, { 24115, 10, -4 }, { 4674, 10, -4 }, { 764, 10, -4 }, { 20922, 10, -4 }, { -17116, 10, -4 }, { -12332, 10, -4 }, { -481, 10, -4 }, { 5192, 10, -4 }, { 37068, 10, -4 }, { 29216, 10, -4 }, { -31139, 10, -4 }, { -1606, 10, -3 }, { -15829, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363695700000001" }, { 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 { 876817, 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 { 52576, 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 { "10906281 52 18269284456324144548", "11578080 2 17415822820780754705", "12035758 1 18265351542207750593", "12156800 1 17263784401464701419", "12160290 23 18264210210013856172", "12293681 4 18334577941280598075", "12363563 72 18262520406839748314", "12422481 6 18125753165421273451", "12553582 1 18194971957347806694", "12788726 201 18335970974529754995", "13009979 54 17414727762712615990", "13134695 92 18119530087688257693", "13140716 1 18411142445759514136", "133893 2 17763465419134107095", "13583140 156 16806749282123975584", "13911987 19 17179123418996493988", "13965767 371 17914640459502166969", "14790565 3 17399536996158333205", "14844126 61 18338782430479432578", "15420108 30 17769962356038538001", "16945 1 18197208144654944028", "19930381 70 17258193689948762207", "20567600 347 17614565839491301901", "21524375 3 17686054994248713413", "22182313 1 18057902251163004910", "23419403 2 17607515036309614791", "23559900 14 17096073827222064470", "23598288 3 18335434455815668486", "23728640 28 18195234529967777754", "2748010 2 17983879803506725150", "3380486 145 18201446856400430346", "3383291 50 17615691734792662515", "352729 6 18338804390304260556", "394222 165 16029812770741169666", "404807 78 17168143413610867693", "484985 159 17385725742817262778", "539174 4 17697900394087260033", "57527295 17 17825357895082442503", "6438718 38 18339366253651762907", "70251023 43 18265884937979751278", "81228 2 18261686860924470961", "9709674 26 18197498424820623964", "9981440 41 17983002359237201938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49753, 10, -2 }, { 628, 10, -2 }, { 433, 10, -2 }, { 191, 10, -2 }, { 666, 10, -2 }, { 365, 10, -2 }, { 78, 10, -2 }, { -359, 10, -2 }, { 34, 10, -2 }, { -326, 10, -2 }, { -95, 10, -2 }, { -169, 10, -2 }, { -191, 10, -2 }, { 35, 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 { 1075172, 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 { 2782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 2, 5, 6, 8, 3, 4, 9, 10 } } } } }, 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 { "28", "1 -0.33", "10 0.42", "11 0.03", "12 0.49", "13 -0.12", "16 0.49", "17 -0.14", "18 -0.04", "19 0.1", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.23", "3 -0.62", "37 0.4", "38 0.4", "39 0.15", "4 -0.45", "43 0.15", "44 0.15", "45 0.15", "5 -0.5", "7 0.14", "8 0.06", "9 -0.12" } }, { 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 { 32, 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 { "10", "1 2 acceptor", "1 25 hydrophobe", "1 4 donor", "1 5 donor", "3 3 4 16 cation", "3 6 14 15 hydrophobe", "5 4 5 13 16 18 rings", "6 17 19 20 22 23 24 rings", "6 3 9 10 11 13 16 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 25, 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 34 } } }