PC-Compounds ::= { { id { id cid 67563485 }, 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 { cl, s, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 30, 30, 31, 31 }, aid2 { 32, 29, 32, 14, 8, 28, 11, 12, 13, 9, 14, 15, 16, 18, 21, 24, 10, 11, 33, 12, 34, 35, 36, 37, 38, 39, 17, 40, 41, 16, 42, 43, 44, 19, 45, 46, 47, 20, 22, 20, 48, 23, 24, 49, 50, 25, 51, 26, 52, 27, 26, 53, 54, 28, 55, 29, 30, 31, 56, 32, 57 }, order { single, single, single, double, single, single, single, 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, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 10, below 33, 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 }, conformers { { x { { -70263, 10, -4 }, { -53552, 10, -4 }, { 27753, 10, -4 }, { -34394, 10, -4 }, { 47062, 10, -4 }, { 21793, 10, -4 }, { 4261, 10, -4 }, { -24464, 10, -4 }, { 28689, 10, -4 }, { 23765, 10, -4 }, { 43634, 10, -4 }, { 36284, 10, -4 }, { 60161, 10, -4 }, { 21921, 10, -4 }, { 14602, 10, -4 }, { 14493, 10, -4 }, { 71134, 10, -4 }, { -554, 10, -4 }, { 16376, 10, -4 }, { 6921, 10, -4 }, { -768, 10, -4 }, { -1085, 10, -3 }, { 3999, 10, -4 }, { -13685, 10, -4 }, { -13573, 10, -4 }, { -6275, 10, -4 }, { -16189, 10, -4 }, { -29345, 10, -4 }, { -37126, 10, -4 }, { -3304, 10, -3 }, { -43532, 10, -4 }, { -55239, 10, -4 }, { 27287, 10, -4 }, { 19344, 10, -4 }, { 16129, 10, -4 }, { 48911, 10, -4 }, { 46129, 10, -4 }, { 37297, 10, -4 }, { 35873, 10, -4 }, { 60698, 10, -4 }, { 6208, 10, -3 }, { 21803, 10, -4 }, { 6518, 10, -4 }, { 1007, 10, -3 }, { 70579, 10, -4 }, { 70756, 10, -4 }, { 80936, 10, -4 }, { 23781, 10, -4 }, { -2035, 10, -4 }, { 6683, 10, -4 }, { -16583, 10, -4 }, { 9608, 10, -4 }, { -21507, 10, -4 }, { -8576, 10, -4 }, { -9344, 10, -4 }, { -23053, 10, -4 }, { -42481, 10, -4 } }, y { { 38933, 10, -4 }, { 19281, 10, -4 }, { -2191, 10, -4 }, { -128, 10, -4 }, { 28799, 10, -4 }, { 6182, 10, -4 }, { -20323, 10, -4 }, { -845, 10, -3 }, { 18724, 10, -4 }, { 27008, 10, -4 }, { 1688, 10, -3 }, { 3012, 10, -3 }, { 27765, 10, -4 }, { -3471, 10, -4 }, { 3987, 10, -4 }, { -16027, 10, -4 }, { 26406, 10, -4 }, { -32407, 10, -4 }, { -25431, 10, -4 }, { -35858, 10, -4 }, { -1319, 10, -3 }, { -40463, 10, -4 }, { -47939, 10, -4 }, { -5861, 10, -4 }, { -52397, 10, -4 }, { -56096, 10, -4 }, { 391, 10, -3 }, { 7182, 10, -4 }, { 16618, 10, -4 }, { 24522, 10, -4 }, { 32875, 10, -4 }, { 31039, 10, -4 }, { 24639, 10, -4 }, { 36335, 10, -4 }, { 22082, 10, -4 }, { 16583, 10, -4 }, { 7681, 10, -4 }, { 22863, 10, -4 }, { 40169, 10, -4 }, { 1931, 10, -3 }, { 36865, 10, -4 }, { 623, 10, -4 }, { -3268, 10, -4 }, { 13407, 10, -4 }, { 34404, 10, -4 }, { 16771, 10, -4 }, { 27083, 10, -4 }, { -2496, 10, -3 }, { -20537, 10, -4 }, { -6057, 10, -4 }, { -37697, 10, -4 }, { -50943, 10, -4 }, { -58886, 10, -4 }, { -65424, 10, -4 }, { 7927, 10, -4 }, { 24466, 10, -4 }, { 39861, 10, -4 } }, z { { 10336, 10, -4 }, { -437, 10, -3 }, { -11102, 10, -4 }, { -17773, 10, -4 }, { -1606, 10, -4 }, { 9908, 10, -4 }, { -6433, 10, -4 }, { -22798, 10, -4 }, { 8598, 10, -4 }, { -3293, 10, -4 }, { 616, 10, -3 }, { -11412, 10, -4 }, { -7865, 10, -4 }, { -343, 10, -4 }, { 22536, 10, -4 }, { 1585, 10, -4 }, { 2554, 10, -4 }, { -1924, 10, -4 }, { 1145, 10, -3 }, { 9355, 10, -4 }, { -17993, 10, -4 }, { -6917, 10, -4 }, { 15994, 10, -4 }, { -15341, 10, -4 }, { -166, 10, -4 }, { 11115, 10, -4 }, { -5551, 10, -4 }, { -7508, 10, -4 }, { -333, 10, -4 }, { 10182, 10, -4 }, { 14991, 10, -4 }, { 7964, 10, -4 }, { 17747, 10, -4 }, { 436, 10, -4 }, { -9401, 10, -4 }, { 1576, 10, -3 }, { 77, 10, -3 }, { -19581, 10, -4 }, { -15733, 10, -4 }, { -1484, 10, -3 }, { -13678, 10, -4 }, { 30046, 10, -4 }, { 21596, 10, -4 }, { 25791, 10, -4 }, { 10019, 10, -4 }, { 7732, 10, -4 }, { -2288, 10, -4 }, { 19325, 10, -4 }, { -26041, 10, -4 }, { -21585, 10, -4 }, { -15697, 10, -4 }, { 24797, 10, -4 }, { -3785, 10, -4 }, { 16195, 10, -4 }, { 1776, 10, -4 }, { 14372, 10, -4 }, { 23196, 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 "0406EFDD00000001" }, { 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 { 585811, 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 { 45765, 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 { "10190108 129 17764583218975859882", "10937287 8 18411699885301042797", "11505856 67 17831041352443705477", "12107183 9 18261937614922948754", "12156800 1 16543898099657252433", "12293681 160 17905576129089119439", "12788726 201 18050270768118658683", "12954195 1 17973998755123327566", "13533116 47 17830464878281248921", "13583140 156 17831295005133435869", "14713325 29 18050289460174617742", "14849402 71 18194402191075798586", "15142526 21 18411420605121335105", "15439362 3 18340773654954186948", "15448158 71 18127681626664185805", "19311894 1 18191302882999364564", "19319366 153 18270117907623138097", "20739085 24 17979057298458039594", "21033650 10 17987510588802517688", "21057603 192 18124605429468148003", "21120745 212 17470464283414888229", "21344244 78 17477190645003763243", "21756936 100 18269835466294427884", "21796203 349 17534884309457697050", "23845131 108 18334580122897443075", "24941158 1 17903670413423111947", "38570 142 18341623589821087676", "4058900 60 18409725149648829885", "474 4 18338790122712858525", "474144 1 17913768311049029041", "57634706 229 18339375161620149888", "7097593 13 17692517928577849191", "7288768 16 18411699915154967173", "79837 15 18337952423305769257", "9849439 229 18271231781521598185", "9896288 288 18263933292255870443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6326, 10, -1 }, { 1242, 10, -2 }, { 812, 10, -2 }, { 173, 10, -2 }, { 556, 10, -2 }, { 1149, 10, -2 }, { -11, 10, -2 }, { -2703, 10, -2 }, { 182, 10, -2 }, { -88, 10, -2 }, { 261, 10, -2 }, { 62, 10, -2 }, { 38, 10, -2 }, { -29, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1359963, 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 { 3554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 186, 182, 66, 138, 18, 96, 169, 166, 183, 181, 5, 23, 60, 73, 189, 102, 125, 170, 148, 115, 107, 179, 119, 154, 124, 111, 162, 25, 173, 153, 191, 105, 131, 176, 117, 163, 31, 17, 77, 86, 30, 104, 27, 11, 114, 7, 152, 139, 88, 12, 83, 41, 137, 24, 140, 178, 136, 3, 172, 15, 190, 68, 130, 109, 116, 194, 112, 95, 14, 165, 35, 164, 37, 149, 157, 67, 193, 59, 134, 141, 143, 79, 132, 151, 29, 61, 122, 92, 184, 43, 51, 121, 129, 76, 38, 16, 22, 144, 84, 192, 158, 52, 74, 167, 156, 81, 48, 180, 161, 93, 113, 110, 78, 146, 46, 150, 133, 145, 34, 187, 85, 42, 33, 142, 128, 65, 195, 54, 159, 135, 28, 20, 62, 174, 118, 147, 71, 47, 70, 185, 155, 108, 55, 90, 168, 4, 101, 21, 72, 123, 177, 49, 53, 50, 19, 8, 126, 188, 103, 91, 45, 175, 127, 64, 80, 69, 6, 39, 75, 120, 40, 63, 58, 94, 82, 99, 13, 57, 106, 98, 171, 100, 89, 97, 56, 26, 2, 32, 160, 87, 10, 44, 36 } } } } }, 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 { "37", "1 -0.12", "11 0.27", "12 0.27", "13 0.27", "14 0.71", "15 0.3", "16 -0.24", "18 -0.15", "19 -0.15", "2 -0.08", "21 0.44", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 0.04", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.16", "4 -0.02", "48 0.15", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "7 0.05", "8 -0.41", "9 0.3" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 8 acceptor", "5 2 29 30 31 32 rings", "5 4 8 24 27 28 rings", "5 5 9 10 11 12 rings", "5 7 16 18 19 20 rings", "6 18 20 22 23 25 26 rings" } } }, count { heavy-atom 32, 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 1 } } }