PC-Compounds ::= { { id { id cid 71180274 }, 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 }, element { f, f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 20, 23, 10, 15, 37, 9, 17, 10, 17, 18, 25, 29, 33, 9, 10, 13, 12, 12, 14, 16, 34, 14, 35, 36, 18, 38, 39, 20, 21, 19, 22, 26, 29, 24, 23, 40, 28, 41, 27, 27, 42, 30, 31, 32, 43, 44, 30, 45, 46, 47, 48, 49, 50, 33, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -42711, 10, -4 }, { -77972, 10, -4 }, { 14329, 10, -4 }, { -1823, 10, -4 }, { 1713, 10, -3 }, { 45301, 10, -4 }, { 24725, 10, -4 }, { -5105, 10, -4 }, { -10019, 10, -4 }, { 8644, 10, -4 }, { -3241, 10, -3 }, { -2373, 10, -3 }, { -13768, 10, -4 }, { -27426, 10, -4 }, { 2715, 10, -3 }, { -46597, 10, -4 }, { 11303, 10, -4 }, { 37934, 10, -4 }, { 20014, 10, -4 }, { -51259, 10, -4 }, { -5562, 10, -3 }, { 39791, 10, -4 }, { -69307, 10, -4 }, { -64946, 10, -4 }, { 54989, 10, -4 }, { 31729, 10, -4 }, { -73968, 10, -4 }, { 49855, 10, -4 }, { 16991, 10, -4 }, { 57645, 10, -4 }, { 6316, 10, -3 }, { 39944, 10, -4 }, { 36029, 10, -4 }, { -2768, 10, -3 }, { -10235, 10, -4 }, { -33976, 10, -4 }, { 10351, 10, -4 }, { 27405, 10, -4 }, { 29138, 10, -4 }, { -52204, 10, -4 }, { 33662, 10, -4 }, { -68573, 10, -4 }, { 34673, 10, -4 }, { -84623, 10, -4 }, { 51624, 10, -4 }, { 8077, 10, -4 }, { 65525, 10, -4 }, { 62025, 10, -4 }, { 60004, 10, -4 }, { 73735, 10, -4 }, { 49116, 10, -4 }, { 42088, 10, -4 } }, y { { 6116, 10, -4 }, { -7915, 10, -4 }, { -22023, 10, -4 }, { 15381, 10, -4 }, { 1159, 10, -4 }, { -12475, 10, -4 }, { 46455, 10, -4 }, { -82, 10, -2 }, { 4731, 10, -4 }, { -9285, 10, -4 }, { -4734, 10, -4 }, { 6217, 10, -4 }, { -19261, 10, -4 }, { -17488, 10, -4 }, { -23682, 10, -4 }, { -279, 10, -3 }, { 13017, 10, -4 }, { -2375, 10, -3 }, { 24469, 10, -4 }, { 2636, 10, -4 }, { -6358, 10, -4 }, { -35075, 10, -4 }, { -4503, 10, -4 }, { 4494, 10, -4 }, { -12592, 10, -4 }, { 249, 10, -2 }, { 924, 10, -4 }, { -34813, 10, -4 }, { 35404, 10, -4 }, { -23394, 10, -4 }, { -175, 10, -4 }, { 36098, 10, -4 }, { 46513, 10, -4 }, { 16208, 10, -4 }, { -29347, 10, -4 }, { -26159, 10, -4 }, { -2992, 10, -3 }, { -33223, 10, -4 }, { -15972, 10, -4 }, { -10547, 10, -4 }, { -43937, 10, -4 }, { 8719, 10, -4 }, { 16703, 10, -4 }, { 2371, 10, -4 }, { -43489, 10, -4 }, { 3578, 10, -3 }, { -2307, 10, -3 }, { 4062, 10, -4 }, { 7407, 10, -4 }, { -2357, 10, -4 }, { 3666, 10, -3 }, { 5547, 10, -3 } }, z { { -23417, 10, -4 }, { 15981, 10, -4 }, { 8688, 10, -4 }, { 1406, 10, -4 }, { 5791, 10, -4 }, { 3062, 10, -4 }, { -5994, 10, -4 }, { 4296, 10, -4 }, { 1865, 10, -4 }, { 6184, 10, -4 }, { 365, 10, -4 }, { -74, 10, -4 }, { 4753, 10, -4 }, { 2781, 10, -4 }, { 14717, 10, -4 }, { -171, 10, -3 }, { 3395, 10, -4 }, { 424, 10, -3 }, { 289, 10, -3 }, { -13684, 10, -4 }, { 8309, 10, -4 }, { -3524, 10, -4 }, { 6354, 10, -4 }, { -1564, 10, -3 }, { -6366, 10, -4 }, { 10369, 10, -4 }, { -562, 10, -3 }, { -13115, 10, -4 }, { -5064, 10, -4 }, { -14627, 10, -4 }, { -7705, 10, -4 }, { 9676, 10, -4 }, { 1419, 10, -4 }, { -1905, 10, -4 }, { 6692, 10, -4 }, { 3126, 10, -4 }, { 3729, 10, -4 }, { 20123, 10, -4 }, { 22269, 10, -4 }, { 17745, 10, -4 }, { -2267, 10, -4 }, { -24963, 10, -4 }, { 16874, 10, -4 }, { -7138, 10, -4 }, { -19399, 10, -4 }, { -1126, 10, -3 }, { -22074, 10, -4 }, { -17734, 10, -4 }, { -462, 10, -4 }, { -591, 10, -3 }, { 15426, 10, -4 }, { 529, 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 "043E1FF200000001" }, { 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 { 108946, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5092, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18265894838586334963", "10290309 65 17690288526707629584", "10411042 1 18194117422281249746", "10675989 125 18268431407506085144", "10816530 90 18334011731468215088", "11377469 6 18058726875956188123", "11386260 185 18337093619564168053", "11621639 179 18042672924086117557", "12166972 35 18059574655134342235", "12788726 201 17757839918715613482", "13008946 119 17624700454750494560", "13533116 47 18202281428675825936", "13540713 4 18116160037605691051", "1361 2 18272088280074232286", "13757389 114 17480315469840430128", "13782708 43 18113334215945826979", "14068700 675 17987795202962166778", "14117953 113 18340490058807068092", "14415361 349 17632574964224297782", "14790565 3 17331124897694770848", "14840074 17 17775279418203567719", "14849402 71 18409177605880372985", "14931854 50 18262535710641453558", "15198563 99 18123477068692926924", "15328829 1 17632027385435926291", "15400415 2 17763465419340731848", "15439362 3 18267024045596746920", "15475509 8 18127701430414833723", "15927050 60 18052540155918392662", "15968369 26 18263363767276938572", "16988056 13 18408317796441034604", "16994733 274 14996573866800404214", "20642791 35 18408881858521544450", "21033648 29 17458613524585303477", "21049683 271 18187657898303918220", "21365058 113 18338525131509127628", "21781055 127 16486712294519226027", "21792961 116 17968666999675706530", "22311459 1 18339080393925607443", "23559900 14 18411132571481507490", "23569943 247 17486211120008886135", "23576562 1 18335978749227962431", "244849 19 17750249143560697195", "24771293 8 18200859752268121266", "24771750 20 18117291456692916332", "249057 25 17560809818919844705", "3534868 343 18119259355195849422", "394071 54 18341606036410561874", "4017518 198 18057324110585685300", "4093350 32 17418379112305826032", "4144715 1 18187369878683362737", "437795 51 18260551138427545915", "4403749 210 9509731585440486422", "5081480 168 18262224560659554541", "5385378 56 18339361988770785201", "54076057 127 18339651152192181715", "5912855 24 17985257732759583615", "6669772 16 18268428113276023548", "9962374 69 18272360993254264599" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63967, 10, -2 }, { 1795, 10, -2 }, { 502, 10, -2 }, { 133, 10, -2 }, { 2651, 10, -2 }, { 532, 10, -2 }, { 35, 10, -2 }, { -657, 10, -2 }, { 398, 10, -2 }, { -1252, 10, -2 }, { 18, 10, -2 }, { 71, 10, -2 }, { -3, 10, -1 }, { 223, 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 { 1435812, 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 { 338, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 142, 173, 241, 221, 81, 133, 124, 254, 27, 217, 212, 190, 233, 143, 164, 94, 134, 236, 178, 89, 194, 247, 45, 147, 240, 170, 195, 55, 156, 222, 88, 57, 189, 229, 207, 122, 155, 19, 193, 62, 228, 80, 149, 93, 166, 52, 192, 249, 191, 210, 186, 17, 148, 114, 197, 104, 126, 206, 141, 176, 60, 138, 163, 4, 185, 162, 144, 96, 184, 167, 172, 248, 135, 18, 7, 183, 85, 242, 224, 196, 223, 118, 235, 107, 255, 116, 91, 231, 56, 177, 151, 187, 90, 145, 98, 47, 21, 199, 246, 95, 64, 44, 174, 152, 11, 204, 82, 257, 137, 73, 51, 243, 87, 146, 103, 121, 203, 43, 168, 76, 188, 59, 181, 79, 150, 125, 252, 48, 5, 226, 208, 24, 127, 211, 77, 253, 53, 120, 35, 92, 71, 101, 214, 117, 108, 112, 119, 83, 154, 234, 63, 131, 256, 33, 67, 26, 37, 109, 258, 74, 153, 20, 158, 58, 220, 42, 29, 213, 54, 115, 244, 12, 180, 61, 25, 175, 159, 86, 157, 140, 136, 198, 250, 69, 6, 215, 225, 40, 106, 113, 129, 216, 169, 13, 32, 238, 165, 78, 111, 139, 41, 99, 237, 202, 22, 30, 2, 68, 245, 65, 39, 182, 239, 251, 179, 9, 31, 130, 72, 201, 128, 100, 3, 66, 205, 97, 200, 8, 161, 218, 23, 10, 123, 160, 50, 171, 102, 230, 34, 49, 16, 105, 28, 209, 110, 84, 14, 132, 15, 219, 70, 46, 232, 75, 36, 38, 227 } } } } }, 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 { "43", "1 -0.19", "10 0.41", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.51", "17 0.62", "18 0.17", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 0.17", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.87", "30 -0.15", "31 0.14", "32 -0.15", "33 0.16", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "51 0.15", "52 0.15", "6 -0.62", "7 -0.62", "9 0.31" } }, { 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 { 5, 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 { "10", "1 3 donor", "1 6 acceptor", "1 7 acceptor", "3 3 5 10 cation", "3 4 5 17 cation", "6 16 20 21 23 24 27 rings", "6 4 5 8 9 10 17 rings", "6 6 18 22 25 28 30 rings", "6 7 19 26 29 32 33 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }