PC-Compounds ::= { { id { id cid 44413316 }, 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 }, element { o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 38, 10, 13, 14, 15, 16, 20, 23, 26, 25, 26, 7, 27, 61, 29, 62, 30, 38, 65, 32, 38, 76, 11, 12, 39, 15, 40, 41, 16, 42, 43, 17, 44, 45, 18, 46, 47, 48, 49, 50, 51, 19, 52, 53, 19, 54, 55, 56, 57, 21, 22, 23, 58, 24, 59, 25, 25, 60, 27, 28, 29, 31, 33, 35, 36, 37, 32, 63, 34, 34, 64, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 26, ltop 4, lbottom 5, right 27, rtop 6, rbottom 28, parity same, type planar } }, 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 }, conformers { { x { { 24647, 10, -4 }, { -63949, 10, -4 }, { -32212, 10, -4 }, { 15743, 10, -4 }, { 17745, 10, -4 }, { 46867, 10, -4 }, { 59416, 10, -4 }, { 36167, 10, -4 }, { 47934, 10, -4 }, { -56261, 10, -4 }, { -5297, 10, -3 }, { -43365, 10, -4 }, { -67152, 10, -4 }, { -76138, 10, -4 }, { -44161, 10, -4 }, { -34731, 10, -4 }, { -7477, 10, -3 }, { -84049, 10, -4 }, { -87378, 10, -4 }, { -19621, 10, -4 }, { -8991, 10, -4 }, { -1809, 10, -3 }, { 4154, 10, -4 }, { -6471, 10, -4 }, { 543, 10, -3 }, { 24136, 10, -4 }, { 37306, 10, -4 }, { 44842, 10, -4 }, { 58366, 10, -4 }, { 2472, 10, -3 }, { 41157, 10, -4 }, { 5123, 10, -3 }, { 68364, 10, -4 }, { 64666, 10, -4 }, { 293, 10, -2 }, { 14702, 10, -4 }, { 18163, 10, -4 }, { 35253, 10, -4 }, { -62161, 10, -4 }, { -47844, 10, -4 }, { -61907, 10, -4 }, { -45318, 10, -4 }, { -37603, 10, -4 }, { -58174, 10, -4 }, { -73007, 10, -4 }, { -8251, 10, -3 }, { -73911, 10, -4 }, { -49689, 10, -4 }, { -41909, 10, -4 }, { -25589, 10, -4 }, { -40004, 10, -4 }, { -68288, 10, -4 }, { -77445, 10, -4 }, { -93306, 10, -4 }, { -7822, 10, -3 }, { -94599, 10, -4 }, { -92112, 10, -4 }, { -9535, 10, -4 }, { -26726, 10, -4 }, { -5612, 10, -4 }, { 44797, 10, -4 }, { 66814, 10, -4 }, { 308, 10, -2 }, { 78738, 10, -4 }, { 45333, 10, -4 }, { 72392, 10, -4 }, { 20867, 10, -4 }, { 34132, 10, -4 }, { 3658, 10, -3 }, { 10182, 10, -4 }, { 19474, 10, -4 }, { 6444, 10, -4 }, { 10118, 10, -4 }, { 25444, 10, -4 }, { 13692, 10, -4 }, { 55715, 10, -4 } }, y { { 23858, 10, -4 }, { 6385, 10, -4 }, { -183, 10, -2 }, { -15412, 10, -4 }, { -38549, 10, -4 }, { -34732, 10, -4 }, { -29833, 10, -4 }, { 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-4 }, { -44606, 10, -4 }, { -34664, 10, -4 }, { 3387, 10, -4 }, { -918, 10, -3 }, { 48147, 10, -4 }, { 14653, 10, -4 }, { 73895, 10, -4 }, { 69845, 10, -4 }, { 68829, 10, -4 }, { 40357, 10, -4 }, { 51746, 10, -4 }, { 57498, 10, -4 }, { 55999, 10, -4 }, { 49367, 10, -4 }, { 38947, 10, -4 }, { 30703, 10, -4 } }, z { { 1679, 10, -4 }, { -3887, 10, -4 }, { 8632, 10, -4 }, { 1214, 10, -4 }, { -528, 10, -4 }, { -48, 10, -2 }, { -5886, 10, -4 }, { 1231, 10, -4 }, { -1578, 10, -4 }, { 4172, 10, -4 }, { -4104, 10, -4 }, { 9196, 10, -4 }, { 3961, 10, -4 }, { -9075, 10, -4 }, { 3817, 10, -4 }, { 16899, 10, -4 }, { -4471, 10, -4 }, { -17933, 10, -4 }, { -10512, 10, -4 }, { 6347, 10, -4 }, { 5169, 10, -4 }, { 5211, 10, -4 }, { 2718, 10, -4 }, { 2982, 10, -4 }, { 1612, 10, -4 }, { -786, 10, -4 }, { -2798, 10, -4 }, { -321, 10, -3 }, { -551, 10, -3 }, { 3343, 10, -4 }, { -1928, 10, -4 }, { -2833, 10, -4 }, { -6208, 10, -4 }, { -4927, 10, -4 }, { 3555, 10, -4 }, { -8053, 10, -4 }, { 16745, 10, -4 }, { 543, 10, -4 }, { 12911, 10, -4 }, { -13398, 10, -4 }, { -6792, 10, -4 }, { 16172, 10, -4 }, { 773, 10, -4 }, { 7236, 10, -4 }, { 12892, 10, -4 }, { -905, 10, -4 }, { -15625, 10, -4 }, { 12349, 10, -4 }, { -2951, 10, -4 }, { 20341, 10, -4 }, { 25994, 10, -4 }, { -12519, 10, -4 }, { 1709, 10, -4 }, { -21302, 10, -4 }, { -26927, 10, -4 }, { -2535, 10, -4 }, { -17327, 10, -4 }, { 5681, 10, -4 }, { 6876, 10, -4 }, { 244, 10, -3 }, { -417, 10, -3 }, { -10764, 10, -4 }, { -278, 10, -4 }, { -7689, 10, -4 }, { 193, 10, -4 }, { -552, 10, -3 }, { 5133, 10, -4 }, { -5889, 10, -4 }, { 11563, 10, -4 }, { -8043, 10, -4 }, { -17822, 10, -4 }, { -7339, 10, -4 }, { 19099, 10, -4 }, { 24931, 10, -4 }, { 16878, 10, -4 }, { -2301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A5B18400000003" }, { 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 { 1254496, 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 { 83142, 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 { "10439779 11 18340206397095430784", "10811444 77 18408888455517516269", "10816530 90 18335412435681930731", "11297010 23 18270965635536829590", "11386260 185 18343588413010554686", "11456790 92 18186237308254615674", "11828042 226 18410858772814465881", "12925494 130 18337673125877523315", "13008946 282 18044078086628964043", "14117953 113 18341055117178163478", "14395042 24 18261668256598300904", "14415360 78 18333722521197739807", "14556957 393 17274831220948862825", "14747282 540 18260833722244857012", "15198563 99 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datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7363, 10, -1 }, { 2242, 10, -2 }, { 869, 10, -2 }, { 107, 10, -2 }, { 3728, 10, -2 }, { 1267, 10, -2 }, { -8, 10, -2 }, { 981, 10, -2 }, { 903, 10, -2 }, { -1039, 10, -2 }, { -134, 10, -2 }, { 131, 10, -2 }, { 46, 10, -2 }, { 286, 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 { 1601747, 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 { 4015, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 33, 43, 55, 25, 31, 40, 28, 6, 18, 16, 20, 8, 26, 14, 35, 1, 41, 34, 5, 27, 32, 38, 42, 51, 49, 13, 2, 24, 17, 23, 30, 48, 4, 29, 52, 37, 44, 12, 47, 50, 39, 22, 9, 19, 46, 15, 21, 57, 45, 7, 53, 54, 11, 56, 36, 10 } } } } }, 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 -0.57", "10 0.27", "13 0.27", "14 0.27", "15 0.37", "16 0.37", "2 -0.81", "20 0.1", "21 -0.14", "22 -0.15", "23 0.44", "24 -0.14", "25 0.44", "26 0.34", "27 0.07", "28 0.03", "29 0.1", "3 -0.84", "30 0.3", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "38 0.69", "4 -0.62", "5 -0.62", "58 0.15", "59 0.15", "6 -0.5", "60 0.15", "61 0.4", "62 0.4", "63 0.15", "64 0.15", "65 0.37", "66 0.15", "7 -0.5", "76 0.37", "8 -0.73", "9 -0.55" } }, { 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 { "16", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "4 30 35 36 37 hydrophobe", "5 4 5 23 25 26 rings", "5 6 7 27 28 29 rings", "6 2 13 14 17 18 19 rings", "6 20 21 22 23 24 25 rings", "6 28 29 31 32 33 34 rings", "6 3 10 11 12 15 16 rings" } } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 55 } } }