PC-Compounds ::= { { id { id cid 54664622 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 15, 55, 16, 18, 22, 32, 35, 10, 12, 16, 13, 14, 22, 18, 27, 28, 10, 11, 13, 36, 14, 37, 12, 15, 38, 18, 39, 40, 41, 19, 42, 43, 17, 20, 21, 44, 26, 45, 23, 46, 47, 24, 48, 49, 25, 24, 50, 51, 52, 53, 26, 29, 54, 56, 57, 58, 59, 60, 61, 30, 31, 32, 62, 33, 63, 34, 34, 64, 65, 66, 67, 68 }, order { single, single, double, 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, double, 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 9, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 18, bottom 11, below 39, 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 }, conformers { { x { { -36869, 10, -4 }, { -23614, 10, -4 }, { -9718, 10, -4 }, { 26985, 10, -4 }, { 64792, 10, -4 }, { -23022, 10, -4 }, { 7183, 10, -4 }, { -29127, 10, -4 }, { -14462, 10, -4 }, { -14258, 10, -4 }, { -26859, 10, -4 }, { -28838, 10, -4 }, { -1243, 10, -4 }, { 142, 10, -4 }, { -39076, 10, -4 }, { -26999, 10, -4 }, { -3607, 10, -3 }, { -2165, 10, -3 }, { 6419, 10, -4 }, { -34193, 10, -4 }, { -50726, 10, -4 }, { 20737, 10, -4 }, { -48014, 10, -4 }, { -55253, 10, -4 }, { 27698, 10, -4 }, { 20506, 10, -4 }, { -2339, 10, -3 }, { -43249, 10, -4 }, { 42012, 10, -4 }, { 46679, 10, -4 }, { 509, 10, -2 }, { 60233, 10, -4 }, { 64454, 10, -4 }, { 6912, 10, -3 }, { 78768, 10, -4 }, { -14792, 10, -4 }, { -17937, 10, -4 }, { -25204, 10, -4 }, { -39418, 10, -4 }, { 361, 10, -3 }, { -2017, 10, -4 }, { -48057, 10, -4 }, { -40846, 10, -4 }, { -3389, 10, -3 }, { 1292, 10, -4 }, { -30444, 10, -4 }, { -27088, 10, -4 }, { -52329, 10, -4 }, { -56548, 10, -4 }, { -47525, 10, -4 }, { -53144, 10, -4 }, { -66116, 10, -4 }, { -52032, 10, -4 }, { 24976, 10, -4 }, { -44753, 10, -4 }, { -29077, 10, -4 }, { -12924, 10, -4 }, { -2399, 10, -3 }, { -46392, 10, -4 }, { -45024, 10, -4 }, { -49144, 10, -4 }, { 39838, 10, -4 }, { 47472, 10, -4 }, { 71369, 10, -4 }, { 79763, 10, -4 }, { 80632, 10, -4 }, { 84727, 10, -4 }, { 81831, 10, -4 } }, y { { 37929, 10, -4 }, { -22252, 10, -4 }, { 5873, 10, -4 }, { 20676, 10, -4 }, { -3447, 10, -4 }, { -1053, 10, -4 }, { 11621, 10, -4 }, { 12459, 10, -4 }, { 20043, 10, -4 }, { 484, 10, -3 }, { 22437, 10, -4 }, { 9176, 10, -4 }, { 23278, 10, -4 }, { 1147, 10, -4 }, { 25592, 10, -4 }, { -14371, 10, -4 }, { -1903, 10, -3 }, { 8999, 10, -4 }, { -10173, 10, -4 }, { -34047, 10, -4 }, { -17135, 10, -4 }, { 11275, 10, -4 }, { -40286, 10, -4 }, { -30884, 10, -4 }, { -169, 10, -3 }, { -11573, 10, -4 }, { 12694, 10, -4 }, { 16099, 10, -4 }, { -3626, 10, -4 }, { -2606, 10, -4 }, { -6479, 10, -4 }, { -444, 10, -3 }, { -831, 10, -3 }, { -7294, 10, -4 }, { -5439, 10, -4 }, { 25548, 10, -4 }, { 2234, 10, -4 }, { 30893, 10, -4 }, { 6899, 10, -4 }, { 31982, 10, -4 }, { 25398, 10, -4 }, { 26569, 10, -4 }, { 17839, 10, -4 }, { -13779, 10, -4 }, { -18454, 10, -4 }, { -35891, 10, -4 }, { -389, 10, -2 }, { -9586, 10, -4 }, { -14179, 10, -4 }, { -50514, 10, -4 }, { -4056, 10, -3 }, { -3206, 10, -3 }, { -32643, 10, -4 }, { -21135, 10, -4 }, { 39746, 10, -4 }, { 5889, 10, -4 }, { 9549, 10, -4 }, { 22883, 10, -4 }, { 21121, 10, -4 }, { 22911, 10, -4 }, { 6979, 10, -4 }, { -436, 10, -4 }, { -7258, 10, -4 }, { -10517, 10, -4 }, { -8831, 10, -4 }, { -4288, 10, -4 }, { 2195, 10, -4 }, { -15602, 10, -4 } }, z { { -19913, 10, -4 }, { -15239, 10, -4 }, { 16287, 10, -4 }, { -644, 10, -4 }, { 22604, 10, -4 }, { -5839, 10, -4 }, { -8484, 10, -4 }, { 27248, 10, -4 }, { -13398, 10, -4 }, { -16005, 10, -4 }, { -4638, 10, -4 }, { 2825, 10, -4 }, { -6363, 10, -4 }, { -13995, 10, -4 }, { -13314, 10, -4 }, { -6387, 10, -4 }, { 459, 10, -3 }, { 15987, 10, -4 }, { -17367, 10, -4 }, { 7023, 10, -4 }, { 648, 10, -4 }, { -5528, 10, -4 }, { 5416, 10, -4 }, { -4051, 10, -4 }, { -8925, 10, -4 }, { -14569, 10, -4 }, { 40642, 10, -4 }, { 26434, 10, -4 }, { -6028, 10, -4 }, { 7077, 10, -4 }, { -16395, 10, -4 }, { 9818, 10, -4 }, { -13655, 10, -4 }, { -549, 10, -4 }, { 24686, 10, -4 }, { -22877, 10, -4 }, { -25987, 10, -4 }, { 2153, 10, -4 }, { 4094, 10, -4 }, { -10938, 10, -4 }, { 433, 10, -3 }, { -7128, 10, -4 }, { -20845, 10, -4 }, { 13912, 10, -4 }, { -22097, 10, -4 }, { 17161, 10, -4 }, { 256, 10, -4 }, { -7116, 10, -4 }, { 9461, 10, -4 }, { 1568, 10, -4 }, { 15105, 10, -4 }, { -359, 10, -3 }, { -14382, 10, -4 }, { -17139, 10, -4 }, { -25306, 10, -4 }, { 47044, 10, -4 }, { 40478, 10, -4 }, { 44573, 10, -4 }, { 35635, 10, -4 }, { 18083, 10, -4 }, { 2514, 10, -3 }, { 15252, 10, -4 }, { -26685, 10, -4 }, { -21736, 10, -4 }, { 867, 10, -4 }, { 35414, 10, -4 }, { 19569, 10, -4 }, { 21983, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421DAE00000001" }, { 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 { 118879, 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 { 5638, 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 { "10930396 42 17845354691555692107", "11443803 9 17751348496829343589", "11456790 92 18057062405270144507", "11763715 3 17824566250957711829", "12633257 1 18338818748501159352", "13383661 66 15794853573983510963", "14068700 675 18114459084242678527", "14705955 166 17704357679648347691", "14844126 61 18040714736668159665", "15183329 4 13190324761272954058", "15361156 5 17241618213111109262", "15513586 35 14547302541234707658", "16114785 44 17840873979883271865", "18603816 31 17095237025241874083", "19841028 212 18047475814209754363", "21033648 29 16630238122418278442", "21315759 148 17703517631991295046", "21639891 77 18341890818818577817", "22122407 14 15984545494968558986", "23569914 152 12255503456814529386", "3380486 145 18190763963187205405", "376196 1 15476515997210736025", "397830 11 18341884239086695496", "469060 322 18334023790966222942", "484985 159 18040988549433894039", "5080951 261 18341881992465326559", "5104073 3 18341609352473895744", "56638632 33 17838618117288493563", "57527293 21 18262253186711975556", "9981440 41 17901387784361334845" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67599, 10, -2 }, { 1598, 10, -2 }, { 359, 10, -2 }, { 277, 10, -2 }, { 3118, 10, -2 }, { 117, 10, -2 }, { -288, 10, -2 }, { 881, 10, -2 }, { -674, 10, -2 }, { -871, 10, -2 }, { 59, 10, -2 }, { -24, 10, -2 }, { -15, 10, -1 }, { 17, 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 { 1469852, 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 { 3713, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 24, 23, 10, 16, 6, 18, 20, 13, 21, 19, 4, 11, 8, 3, 5, 17, 9, 12, 22, 7, 2, 14 } } } } }, 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 { "36", "1 -0.68", "10 0.44", "12 0.36", "13 0.3", "14 -0.03", "15 0.28", "16 0.57", "17 0.06", "18 0.57", "19 -0.15", "2 -0.57", "22 0.62", "25 -0.01", "26 -0.15", "27 0.3", "28 0.3", "29 0.03", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.57", "45 0.15", "5 -0.36", "54 0.15", "55 0.4", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.47", "8 -0.66" } }, { 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 { 88, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 17 20 21 23 24 rings", "5 6 9 10 11 12 rings", "5 7 9 10 13 14 rings", "6 29 30 31 32 33 34 rings", "6 7 14 19 22 25 26 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }