PC-Compounds ::= { { id { id cid 60193595 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 22, 63, 20, 25, 31, 34, 12, 17, 25, 14, 15, 20, 16, 21, 48, 25, 32, 62, 10, 11, 12, 13, 14, 36, 37, 15, 38, 39, 40, 41, 16, 18, 42, 43, 44, 45, 17, 22, 46, 21, 28, 20, 23, 24, 47, 29, 49, 50, 26, 51, 52, 27, 53, 54, 27, 55, 56, 57, 58, 30, 59, 31, 60, 31, 61, 33, 64, 65, 35, 66, 67, 68, 69, 70, 71, 72, 73 }, order { single, single, double, 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, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 22, bottom 16, below 46, parity counterclockwise, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -35947, 10, -4 }, { 41577, 10, -4 }, { 18026, 10, -4 }, { -58117, 10, -4 }, { -2511, 10, -4 }, { 25327, 10, -4 }, { -35541, 10, -4 }, { -1056, 10, -4 }, { 138, 10, -4 }, { 6717, 10, -4 }, { 5363, 10, -4 }, { 3902, 10, -4 }, { -14993, 10, -4 }, { 21766, 10, -4 }, { 14332, 10, -4 }, { -22394, 10, -4 }, { -17398, 10, -4 }, { -24213, 10, -4 }, { 48976, 10, -4 }, { 38401, 10, -4 }, { -36956, 10, -4 }, { -22688, 10, -4 }, { 60659, 10, -4 }, { 54807, 10, -4 }, { 5699, 10, -4 }, { 71187, 10, -4 }, { 69844, 10, -4 }, { -23109, 10, -4 }, { -48518, 10, -4 }, { -34577, 10, -4 }, { -47096, 10, -4 }, { 5894, 10, -4 }, { 8098, 10, -4 }, { -7066, 10, -3 }, { -4938, 10, -4 }, { 2089, 10, -4 }, { 4793, 10, -4 }, { 11315, 10, -4 }, { -2859, 10, -4 }, { 1477, 10, -3 }, { 504, 10, -4 }, { 25247, 10, -4 }, { 27096, 10, -4 }, { 18216, 10, -4 }, { 8778, 10, -4 }, { -20974, 10, -4 }, { 45194, 10, -4 }, { -43121, 10, -4 }, { -22606, 10, -4 }, { -1674, 10, -3 }, { 64647, 10, -4 }, { 58123, 10, -4 }, { 50667, 10, -4 }, { 52655, 10, -4 }, { 68927, 10, -4 }, { 81235, 10, -4 }, { 74774, 10, -4 }, { 74309, 10, -4 }, { -13491, 10, -4 }, { -57957, 10, -4 }, { -33598, 10, -4 }, { -11147, 10, -4 }, { -39105, 10, -4 }, { 15533, 10, -4 }, { -156, 10, -4 }, { 13697, 10, -4 }, { 14214, 10, -4 }, { -70989, 10, -4 }, { -73221, 10, -4 }, { -78309, 10, -4 }, { -10466, 10, -4 }, { -11367, 10, -4 }, { -2877, 10, -4 } }, y { { -32885, 10, -4 }, { 32737, 10, -4 }, { -31285, 10, -4 }, { 38452, 10, -4 }, { -21459, 10, -4 }, { 18801, 10, -4 }, { -4417, 10, -4 }, { -41883, 10, -4 }, { 3815, 10, -4 }, { 5376, 10, -4 }, { 14761, 10, -4 }, { -10101, 10, -4 }, { 4075, 10, -4 }, { 7878, 10, -4 }, { 25174, 10, -4 }, { -7624, 10, -4 }, { -2169, 10, -3 }, { 14863, 10, -4 }, { 16232, 10, -4 }, { 23395, 10, -4 }, { 9212, 10, -4 }, { -28613, 10, -4 }, { 25599, 10, -4 }, { 4702, 10, -4 }, { -31527, 10, -4 }, { 22226, 10, -4 }, { 7177, 10, -4 }, { 28896, 10, -4 }, { 16837, 10, -4 }, { 36655, 10, -4 }, { 30692, 10, -4 }, { -52974, 10, -4 }, { -64522, 10, -4 }, { 31743, 10, -4 }, { -70319, 10, -4 }, { 13822, 10, -4 }, { -3406, 10, -4 }, { 10091, 10, -4 }, { 19846, 10, -4 }, { -11378, 10, -4 }, { -10659, 10, -4 }, { 10451, 10, -4 }, { -1134, 10, -4 }, { 32061, 10, -4 }, { 31219, 10, -4 }, { -26891, 10, -4 }, { 1262, 10, -3 }, { -11077, 10, -4 }, { -22003, 10, -4 }, { -37507, 10, -4 }, { 23234, 10, -4 }, { 36246, 10, -4 }, { 4451, 10, -4 }, { -5009, 10, -4 }, { 27212, 10, -4 }, { 25206, 10, -4 }, { 2122, 10, -4 }, { 3469, 10, -4 }, { 33839, 10, -4 }, { 11591, 10, -4 }, { 47456, 10, -4 }, { -42472, 10, -4 }, { -37303, 10, -4 }, { -49511, 10, -4 }, { -5625, 10, -3 }, { -72439, 10, -4 }, { -61192, 10, -4 }, { 25108, 10, -4 }, { 26542, 10, -4 }, { 39422, 10, -4 }, { -62982, 10, -4 }, { -73666, 10, -4 }, { -78941, 10, -4 } }, z { { 13278, 10, -4 }, { 8939, 10, -4 }, { -154, 10, -3 }, { -5901, 10, -4 }, { 3209, 10, -4 }, { -182, 10, -4 }, { 216, 10, -4 }, { -8645, 10, -4 }, { 3959, 10, -4 }, { -10032, 10, -4 }, { 13751, 10, -4 }, { 10156, 10, -4 }, { 236, 10, -3 }, { -9276, 10, -4 }, { 7046, 10, -4 }, { 2084, 10, -4 }, { 321, 10, -3 }, { 318, 10, -4 }, { -6288, 10, -4 }, { 1544, 10, -4 }, { -89, 10, -3 }, { 15767, 10, -4 }, { -9406, 10, -4 }, { 1958, 10, -4 }, { -2277, 10, -4 }, { 1055, 10, -4 }, { 2527, 10, -4 }, { -738, 10, -4 }, { -2958, 10, -4 }, { -2805, 10, -4 }, { -388, 10, -3 }, { -1478, 10, -3 }, { -5083, 10, -4 }, { -6919, 10, -4 }, { 221, 10, -4 }, { -15331, 10, -4 }, { -1632, 10, -3 }, { 2172, 10, -3 }, { 18915, 10, -4 }, { 10422, 10, -4 }, { 20592, 10, -4 }, { -19334, 10, -4 }, { -6087, 10, -4 }, { 14622, 10, -4 }, { -191, 10, -4 }, { -573, 10, -3 }, { -15865, 10, -4 }, { -399, 10, -4 }, { 24505, 10, -4 }, { 18114, 10, -4 }, { -19357, 10, -4 }, { -9414, 10, -4 }, { 12112, 10, -4 }, { -2629, 10, -4 }, { 1055, 10, -3 }, { -2072, 10, -4 }, { -5863, 10, -4 }, { 11798, 10, -4 }, { 35, 10, -4 }, { -3771, 10, -4 }, { -3575, 10, -4 }, { -8457, 10, -4 }, { 21343, 10, -4 }, { -18665, 10, -4 }, { -23302, 10, -4 }, { -10192, 10, -4 }, { 3386, 10, -4 }, { -15628, 10, -4 }, { 2375, 10, -4 }, { -8479, 10, -4 }, { 617, 10, -3 }, { -7981, 10, -4 }, { 6643, 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 "03967B3B00000001" }, { 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 { 847105, 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 { 71223, 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 { "10290309 65 18341629130856621430", "10411042 1 17758684734451008251", "10483366 6 18125708235642529767", "10675989 125 18050572837278950344", "10864689 126 18267879294266588550", "10940486 97 18118691143859940012", "11297010 23 18264756671514255069", "11763715 3 17254569703770659348", "12107183 9 18115579345654066288", "12788726 201 17682981133468314772", "13540713 4 18043547014835098449", "13690498 29 17692832788587871110", "13692114 37 18339906182780865929", "140371 6 17980764831230816714", "14713325 29 18261398909258105425", "14955137 171 17186182872399726345", "15042514 8 17691693702267272738", "15230672 131 18408606951525645334", "15361156 5 17684942688820593984", "15400415 2 18411136931327818340", "15439362 3 18193838133121106645", "15664445 248 17833267519686845698", 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"6669772 16 18340770321579413797", "6700243 42 17332854850201556900", "70251023 43 16680626901514509498", "9961470 85 18343295960825779466", "9981440 41 18408891745472865331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67688, 10, -2 }, { 1351, 10, -2 }, { 891, 10, -2 }, { 107, 10, -2 }, { 1069, 10, -2 }, { 2095, 10, -2 }, { -9, 10, -2 }, { -2264, 10, -2 }, { 184, 10, -2 }, { -334, 10, -2 }, { 184, 10, -2 }, { -2, 10, -2 }, { 45, 10, -2 }, { 196, 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 { 1448117, 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 { 3733, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 46, 20, 43, 44, 34, 7, 49, 50, 38, 12, 17, 9, 27, 5, 24, 22, 30, 25, 41, 26, 33, 16, 2, 47, 23, 36, 31, 42, 6, 39, 3, 13, 48, 37, 15, 51, 28, 18, 10, 21, 8, 11, 45, 29, 14, 4, 40, 35, 19, 32 } } } } }, 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 { "32", "1 -0.68", "12 0.3", "13 -0.18", "14 0.3", "15 0.3", "16 -0.33", "17 0.48", "19 0.06", "2 -0.57", "20 0.57", "21 -0.15", "22 0.28", "25 0.69", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.3", "34 0.28", "4 -0.36", "48 0.27", "5 -0.66", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.37", "63 0.4", "7 0.03", "8 -0.73", "9 0.18" } }, { 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 { 106, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 19 23 24 26 27 rings", "5 7 13 16 18 21 rings", "6 18 21 28 29 30 31 rings", "6 5 9 12 13 16 17 rings", "6 6 9 10 11 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }