PC-Compounds ::= { { id { id cid 60185087 }, 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, 74, 75, 76, 77, 78, 79 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 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, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 26, 68, 27, 32, 37, 35, 36, 14, 15, 18, 12, 17, 27, 16, 23, 56, 29, 33, 34, 10, 11, 12, 13, 14, 38, 39, 15, 40, 41, 42, 43, 16, 20, 44, 45, 46, 47, 17, 26, 48, 19, 49, 50, 21, 22, 51, 23, 28, 24, 52, 53, 25, 54, 55, 30, 25, 57, 58, 59, 60, 61, 62, 29, 31, 63, 64, 65, 32, 66, 32, 67, 35, 69, 70, 36, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, order { single, single, 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, single, single, double, single, single, single, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 26, below 48, parity clockwise, 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, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -32052, 10, -4 }, { -28211, 10, -4 }, { 38592, 10, -4 }, { -78828, 10, -4 }, { 29078, 10, -4 }, { -19348, 10, -4 }, { -3188, 10, -4 }, { -5081, 10, -3 }, { 5838, 10, -4 }, { 15559, 10, -4 }, { 8026, 10, -4 }, { -8573, 10, -4 }, { 5989, 10, -4 }, { 29407, 10, -4 }, { 22678, 10, -4 }, { -5948, 10, -4 }, { -19965, 10, -4 }, { 42604, 10, -4 }, { 42317, 10, -4 }, { 16485, 10, -4 }, { 35984, 10, -4 }, { 56218, 10, -4 }, { 10362, 10, -4 }, { 40763, 10, -4 }, { 53725, 10, -4 }, { -27492, 10, -4 }, { -28495, 10, -4 }, { 30572, 10, -4 }, { -39179, 10, -4 }, { 17457, 10, -4 }, { 37844, 10, -4 }, { 31355, 10, -4 }, { -58257, 10, -4 }, { -59642, 10, -4 }, { -70411, 10, -4 }, { -71755, 10, -4 }, { 313, 10, -2 }, { 16714, 10, -4 }, { 10997, 10, -4 }, { 2996, 10, -4 }, { 3367, 10, -4 }, { -9919, 10, -4 }, { -9778, 10, -4 }, { 33472, 10, -4 }, { 36261, 10, -4 }, { 27909, 10, -4 }, { 22764, 10, -4 }, { -24853, 10, -4 }, { 48087, 10, -4 }, { 4835, 10, -3 }, { 37017, 10, -4 }, { 25057, 10, -4 }, { 39592, 10, -4 }, { 62738, 10, -4 }, { 61093, 10, -4 }, { -10111, 10, -4 }, { 4229, 10, -3 }, { 33311, 10, -4 }, { 525, 10, -2 }, { 62124, 10, -4 }, { -36286, 10, -4 }, { -21209, 10, -4 }, { 36134, 10, -4 }, { -41993, 10, -4 }, { -35099, 10, -4 }, { 11755, 10, -4 }, { 48686, 10, -4 }, { -36856, 10, -4 }, { -61639, 10, -4 }, { -5199, 10, -3 }, { -5431, 10, -3 }, { -63005, 10, -4 }, { -76301, 10, -4 }, { -67468, 10, -4 }, { -68854, 10, -4 }, { -78635, 10, -4 }, { 38624, 10, -4 }, { 24822, 10, -4 }, { 258, 10, -2 } }, y { { -34157, 10, -4 }, { 21167, 10, -4 }, { -56224, 10, -4 }, { 16726, 10, -4 }, { 20045, 10, -4 }, { -12, 10, -3 }, { -32668, 10, -4 }, { 12166, 10, -4 }, { 175, 10, -3 }, { 5166, 10, -4 }, { 11144, 10, -4 }, { 4688, 10, -4 }, { -12989, 10, -4 }, { 10478, 10, -4 }, { 14239, 10, -4 }, { -19848, 10, -4 }, { -14755, 10, -4 }, { 24615, 10, -4 }, { 37951, 10, -4 }, { -22295, 10, -4 }, { 49136, 10, -4 }, { 43519, 10, -4 }, { -34481, 10, -4 }, { 61917, 10, -4 }, { 58272, 10, -4 }, { -21551, 10, -4 }, { 9031, 10, -4 }, { -21904, 10, -4 }, { 3453, 10, -4 }, { -46006, 10, -4 }, { -33321, 10, -4 }, { -45236, 10, -4 }, { 8808, 10, -4 }, { 11203, 10, -4 }, { 1794, 10, -3 }, { 20287, 10, -4 }, { -68145, 10, -4 }, { -3464, 10, -4 }, { 13052, 10, -4 }, { 20746, 10, -4 }, { 699, 10, -3 }, { -368, 10, -4 }, { 15408, 10, -4 }, { 15458, 10, -4 }, { 2248, 10, -4 }, { 5268, 10, -4 }, { 21296, 10, -4 }, { -16935, 10, -4 }, { 17125, 10, -4 }, { 25978, 10, -4 }, { 37093, 10, -4 }, { 48549, 10, -4 }, { 48933, 10, -4 }, { 42567, 10, -4 }, { 38425, 10, -4 }, { -3976, 10, -3 }, { 69965, 10, -4 }, { 65403, 10, -4 }, { 59841, 10, -4 }, { 64476, 10, -4 }, { -15694, 10, -4 }, { -22958, 10, -4 }, { -12843, 10, -4 }, { -6868, 10, -4 }, { 3915, 10, -4 }, { -54927, 10, -4 }, { -32726, 10, -4 }, { -38286, 10, -4 }, { -1634, 10, -4 }, { 10026, 10, -4 }, { 1428, 10, -3 }, { 842, 10, -4 }, { 15051, 10, -4 }, { 28428, 10, -4 }, { 30853, 10, -4 }, { 19133, 10, -4 }, { -75881, 10, -4 }, { -66903, 10, -4 }, { -71713, 10, -4 } }, z { { 10788, 10, -4 }, { 2812, 10, -4 }, { -9761, 10, -4 }, { -4844, 10, -4 }, { 5676, 10, -4 }, { 589, 10, -3 }, { -1126, 10, -4 }, { -6921, 10, -4 }, { 8909, 10, -4 }, { 2053, 10, -3 }, { -3214, 10, -4 }, { 14677, 10, -4 }, { 4573, 10, -4 }, { 16749, 10, -4 }, { -6148, 10, -4 }, { 2592, 10, -4 }, { 3848, 10, -4 }, { 2474, 10, -4 }, { -4783, 10, -4 }, { 1193, 10, -4 }, { 3434, 10, -4 }, { -7688, 10, -4 }, { -2057, 10, -4 }, { -3388, 10, -4 }, { -10647, 10, -4 }, { 15302, 10, -4 }, { 607, 10, -4 }, { 311, 10, -4 }, { -8466, 10, -4 }, { -5698, 10, -4 }, { -3331, 10, -4 }, { -6242, 10, -4 }, { 5296, 10, -4 }, { -18625, 10, -4 }, { 6628, 10, -4 }, { -16728, 10, -4 }, { -12621, 10, -4 }, { 27216, 10, -4 }, { 26695, 10, -4 }, { -1394, 10, -4 }, { -12245, 10, -4 }, { 24339, 10, -4 }, { 16637, 10, -4 }, { 25656, 10, -4 }, { 14723, 10, -4 }, { -9616, 10, -4 }, { -14523, 10, -4 }, { -5699, 10, -4 }, { -3394, 10, -4 }, { 1174, 10, -3 }, { -14353, 10, -4 }, { 3668, 10, -4 }, { 13794, 10, -4 }, { 1083, 10, -4 }, { -16058, 10, -4 }, { -3118, 10, -4 }, { 3874, 10, -4 }, { -10631, 10, -4 }, { -21426, 10, -4 }, { -7363, 10, -4 }, { 18193, 10, -4 }, { 24166, 10, -4 }, { 2181, 10, -4 }, { -6317, 10, -4 }, { -18637, 10, -4 }, { -7987, 10, -4 }, { -3915, 10, -4 }, { 18164, 10, -4 }, { 4957, 10, -4 }, { 14201, 10, -4 }, { -27693, 10, -4 }, { -19995, 10, -4 }, { 15391, 10, -4 }, { 792, 10, -3 }, { -16236, 10, -4 }, { -25165, 10, -4 }, { -15154, 10, -4 }, { -21366, 10, -4 }, { -3846, 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 "039659FF00000001" }, { 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 { 946959, 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 { 76298, 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 18123761004443206984", "10462674 296 17836081178632803889", "10675989 125 18410857655236914448", "11062273 19 18411983542575132278", "11297010 23 18411130342678623420", "11386260 185 17978207389250582805", "11411753 3 18041007203241504529", "11445158 3 18056185891730930757", "11578080 2 18336272326863388599", "12166972 35 18055913182735445667", "13540713 4 18187941581579894275", "13757389 114 17402904808826325830", "13911987 19 17834096925158580831", "14068700 675 17628065698980973707", "14068700 686 18192999450599257147", "14117953 113 18412265009568089382", "15198563 99 17547859547076185918", "15297060 5 18268717288480996481", "15324884 4 17751103399876795043", "15400415 2 18195531617293657612", "15439362 3 18409729543052370012", "15530120 55 17912043315319119853", "15979999 66 18051407371241739260", "16988056 13 18120924023825383676", "17899979 129 18410015454725646245", "19053607 189 18339065099362424433", "19309040 13 18342175600983241469", "19315958 150 18337684088026558859", "20775438 99 18197187353430940623", "21033648 144 17896865742091557261", "21033648 29 17982165922714976880", "21365058 113 18052539867970604071", "22311459 1 18339080389693034074", "23191077 185 17758667138096954576", "23522609 53 17846230921610162281", "23559900 14 18337953373042609811", "24771750 20 18410579521691564534", "255183 313 17259373452946018730", "376196 1 18189045550850395320", "46194498 28 18262790749371783341", "5219985 13 18190457358056516172", "5265222 85 17979357782596011648", "53794403 172 18409163299101463145", "563151 97 18196087974614191615", "6700243 42 16179936768942166028", "6898599 12 17832144196976996252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71804, 10, -2 }, { 1485, 10, -2 }, { 1012, 10, -2 }, { 141, 10, -2 }, { 2678, 10, -2 }, { 656, 10, -2 }, { 16, 10, -2 }, { -2291, 10, -2 }, { -545, 10, -2 }, { -2246, 10, -2 }, { -472, 10, -2 }, { 75, 10, -2 }, { -1, 10, -1 }, { 176, 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 { 1538478, 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 { 3959, 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, 13, 42, 22, 14, 50, 38, 39, 17, 43, 53, 20, 48, 29, 6, 44, 30, 54, 52, 32, 35, 47, 31, 8, 16, 28, 24, 5, 23, 25, 51, 49, 46, 55, 18, 4, 34, 19, 27, 3, 45, 21, 2, 36, 40, 41, 11, 10, 7, 26, 56, 9, 33, 12, 15, 37 } } } } }, 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 { "34", "1 -0.68", "12 0.3", "13 -0.18", "14 0.27", "15 0.27", "16 -0.33", "17 0.48", "18 0.27", "2 -0.57", "23 -0.15", "26 0.28", "27 0.57", "28 -0.15", "29 0.33", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.27", "34 0.27", "35 0.28", "36 0.28", "37 0.28", "4 -0.56", "5 -0.81", "56 0.27", "6 -0.66", "63 0.15", "66 0.15", "67 0.15", "68 0.4", "7 0.03", "8 -0.81", "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 { 108, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 cation", "5 19 21 22 24 25 rings", "5 7 13 16 20 23 rings", "6 20 23 28 30 31 32 rings", "6 4 8 33 34 35 36 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 37, 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 } } }