PC-Compounds ::= { { id { id cid 69924254 }, 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 }, element { cl, s, o, o, o, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 33, 34, 34, 35, 35 }, aid2 { 36, 33, 36, 18, 11, 31, 32, 61, 32, 12, 17, 18, 15, 16, 47, 19, 23, 25, 24, 29, 27, 13, 14, 37, 15, 38, 39, 16, 40, 41, 42, 43, 44, 45, 20, 21, 46, 19, 22, 48, 49, 50, 51, 52, 53, 24, 54, 24, 26, 27, 55, 56, 28, 57, 30, 29, 58, 32, 31, 59, 33, 34, 35, 60, 36, 62 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, double, single, single, double, single, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -73401, 10, -4 }, { -44713, 10, -4 }, { -6709, 10, -4 }, { -16128, 10, -4 }, { 69677, 10, -4 }, { 71908, 10, -4 }, { 1688, 10, -4 }, { -35894, 10, -4 }, { 15123, 10, -4 }, { 46395, 10, -4 }, { -3707, 10, -4 }, { -9574, 10, -4 }, { -22372, 10, -4 }, { -11458, 10, -4 }, { -34507, 10, -4 }, { -23995, 10, -4 }, { 12637, 10, -4 }, { 2141, 10, -4 }, { 13926, 10, -4 }, { 18661, 10, -4 }, { 7736, 10, -4 }, { 25483, 10, -4 }, { 27301, 10, -4 }, { 33968, 10, -4 }, { 5049, 10, -4 }, { 33143, 10, -4 }, { -6278, 10, -4 }, { 45879, 10, -4 }, { 51847, 10, -4 }, { -20008, 10, -4 }, { -25754, 10, -4 }, { 65157, 10, -4 }, { -39512, 10, -4 }, { -50049, 10, -4 }, { -62558, 10, -4 }, { -61104, 10, -4 }, { -7993, 10, -4 }, { -24321, 10, -4 }, { -21378, 10, -4 }, { -271, 10, -3 }, { -12278, 10, -4 }, { -43583, 10, -4 }, { -33749, 10, -4 }, { -2278, 10, -3 }, { -25447, 10, -4 }, { 20697, 10, -4 }, { -3727, 10, -3 }, { 27573, 10, -4 }, { 21721, 10, -4 }, { 11816, 10, -4 }, { 162, 10, -2 }, { 2797, 10, -4 }, { 705, 10, -4 }, { 27578, 10, -4 }, { 1185, 10, -4 }, { 9747, 10, -4 }, { 28162, 10, -4 }, { 50879, 10, -4 }, { -24862, 10, -4 }, { -49046, 10, -4 }, { 78657, 10, -4 }, { -72108, 10, -4 } }, y { { -4332, 10, -3 }, { -38198, 10, -4 }, { 11753, 10, -4 }, { -30602, 10, -4 }, { -13225, 10, -4 }, { -29438, 10, -4 }, { 28158, 10, -4 }, { 43491, 10, -4 }, { -2418, 10, -4 }, { -6361, 10, -4 }, { -25704, 10, -4 }, { 37103, 10, -4 }, { 30425, 10, -4 }, { 41933, 10, -4 }, { 39478, 10, -4 }, { 50558, 10, -4 }, { 32545, 10, -4 }, { 15977, 10, -4 }, { 7322, 10, -4 }, { 45563, 10, -4 }, { 34016, 10, -4 }, { 7412, 10, -4 }, { -866, 10, -3 }, { -2643, 10, -4 }, { -5652, 10, -4 }, { -19026, 10, -4 }, { -13957, 10, -4 }, { -22929, 10, -4 }, { -16432, 10, -4 }, { -10947, 10, -4 }, { -21726, 10, -4 }, { -20478, 10, -4 }, { -23951, 10, -4 }, { -1567, 10, -3 }, { -2109, 10, -3 }, { -33309, 10, -4 }, { 46014, 10, -4 }, { 2092, 10, -3 }, { 2802, 10, -3 }, { 47739, 10, -4 }, { 33599, 10, -4 }, { 3418, 10, -3 }, { 48375, 10, -4 }, { 59944, 10, -4 }, { 53299, 10, -4 }, { 25191, 10, -4 }, { 35142, 10, -4 }, { 48163, 10, -4 }, { 44558, 10, -4 }, { 54071, 10, -4 }, { 3595, 10, -3 }, { 24901, 10, -4 }, { 42297, 10, -4 }, { 13995, 10, -4 }, { 3765, 10, -4 }, { -10882, 10, -4 }, { -23896, 10, -4 }, { -30969, 10, -4 }, { -2181, 10, -4 }, { -6141, 10, -4 }, { -16033, 10, -4 }, { -16219, 10, -4 } }, z { { -11893, 10, -4 }, { -6193, 10, -4 }, { -12613, 10, -4 }, { 777, 10, -4 }, { -17408, 10, -4 }, { -1632, 10, -4 }, { 1779, 10, -4 }, { -10179, 10, -4 }, { 607, 10, -3 }, { -9766, 10, -4 }, { 4628, 10, -4 }, { 798, 10, -4 }, { 5867, 10, -4 }, { -13591, 10, -4 }, { 3824, 10, -4 }, { -1493, 10, -3 }, { 10478, 10, -4 }, { -5179, 10, -4 }, { -351, 10, -3 }, { 534, 10, -3 }, { 24825, 10, -4 }, { -11003, 10, -4 }, { 4899, 10, -4 }, { -5756, 10, -4 }, { 15956, 10, -4 }, { 12162, 10, -4 }, { 10451, 10, -4 }, { 8145, 10, -4 }, { -2573, 10, -4 }, { 10564, 10, -4 }, { 4365, 10, -4 }, { -681, 10, -3 }, { 1758, 10, -4 }, { 4942, 10, -4 }, { 801, 10, -4 }, { -5393, 10, -4 }, { 6958, 10, -4 }, { 788, 10, -4 }, { 16522, 10, -4 }, { -16766, 10, -4 }, { -20652, 10, -4 }, { 692, 10, -3 }, { 10192, 10, -4 }, { -9388, 10, -4 }, { -25437, 10, -4 }, { 10653, 10, -4 }, { -15882, 10, -4 }, { 1116, 10, -3 }, { -5133, 10, -4 }, { 6012, 10, -4 }, { 31513, 10, -4 }, { 28317, 10, -4 }, { 26147, 10, -4 }, { -19325, 10, -4 }, { 19968, 10, -4 }, { 24347, 10, -4 }, { 20459, 10, -4 }, { 1346, 10, -3 }, { 14605, 10, -4 }, { 9991, 10, -4 }, { -20186, 10, -4 }, { 2317, 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 "042AF59E00000001" }, { 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 { 633015, 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 { 76308, 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 { "10675989 125 17901116526921989100", "11115154 58 18410299124709739579", "11135609 149 18125980892844990791", "11297750 10 18342170098534211368", "11386260 185 18120358012256768743", "11578080 2 18272082782710967648", "11991303 11 17973445395140671982", "12156800 1 18118375420243896489", "12160290 23 17832747545117646144", "12166972 35 18130228276067040571", "12440605 4 17972325005577306459", "12597179 24 17910957937753344302", "12645989 146 18341053029555227263", "12788726 201 18260830354594617154", "13540713 5 17678734536954190058", "13590594 115 18335427893612055299", "13692115 27 18342455950045588914", "14068700 675 18059864999034259899", "14294032 229 18194970647810218665", "14556957 393 18115330933103251726", "14681490 219 18335420205077626890", "15276724 80 18410302419249861556", "15400415 2 17472409950766066548", "15927050 60 17903358108718339362", "15968369 26 17468475262500520371", "16988056 13 17974003148637540525", "18365409 1 18118967992861213965", "19319366 153 17258755042127305141", "21860390 5 17834958951212344565", "22223350 30 18122885561169365936", "23559900 14 18120372322671275003", "244849 19 17702077237198535410", "24771750 20 17034737755323004093", "255183 451 18269555112620978607", "3103668 31 18334571296971570453", "3383291 50 17186715018616468962", "4066623 53 18336545039811475213", "513532 50 17840598320212203733", "5171179 24 18341893017462142408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6982, 10, -1 }, { 1453, 10, -2 }, { 808, 10, -2 }, { 147, 10, -2 }, { 314, 10, -2 }, { 1038, 10, -2 }, { -2, 10, -1 }, { -2641, 10, -2 }, { 549, 10, -2 }, { 59, 10, -1 }, { 146, 10, -2 }, { -6, 10, -1 }, { 81, 10, -2 }, { 66, 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 { 1499972, 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 { 3906, 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, 11, 30, 45, 34, 14, 29, 44, 21, 25, 4, 39, 6, 40, 27, 36, 42, 47, 35, 5, 28, 13, 41, 8, 3, 19, 22, 33, 46, 15, 43, 18, 23, 31, 2, 10, 24, 9, 17, 7, 26, 37, 38, 12, 32, 16, 20 } } } } }, 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 { "40", "1 -0.12", "10 -0.57", "11 -0.41", "12 0.3", "15 0.27", "16 0.27", "17 0.3", "18 0.71", "19 -0.24", "2 -0.08", "22 -0.15", "23 -0.15", "24 0.26", "25 0.44", "26 -0.15", "27 0.11", "28 -0.15", "29 0.4", "3 -0.57", "30 -0.15", "31 0.14", "32 0.63", "33 0.04", "34 -0.15", "35 -0.15", "36 0.16", "4 -0.02", "47 0.36", "5 -0.65", "54 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.5", "62 0.15", "7 -0.66", "8 -0.9", "9 0.05" } }, { 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 { 92, 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 { "15", "1 10 acceptor", "1 11 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "3 17 20 21 hydrophobe", "3 5 6 32 anion", "5 2 33 34 35 36 rings", "5 4 11 27 30 31 rings", "5 9 19 22 23 24 rings", "6 10 23 24 26 28 29 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 36, 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 1 } } }