PC-Compounds ::= { { id { id cid 60193586 }, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 59, 24, 29, 32, 9, 10, 13, 11, 16, 24, 15, 20, 47, 27, 30, 31, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 15, 17, 14, 39, 40, 18, 19, 41, 16, 23, 42, 20, 25, 21, 43, 44, 22, 45, 46, 26, 22, 48, 49, 50, 51, 52, 53, 27, 28, 54, 29, 55, 56, 57, 29, 58, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 15, bottom 23, below 42, 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 }, conformers { { x { { 23836, 10, -4 }, { -29315, 10, -4 }, { 57619, 10, -4 }, { -18361, 10, -4 }, { -6906, 10, -4 }, { 2835, 10, -3 }, { -25876, 10, -4 }, { -3982, 10, -4 }, { -12528, 10, -4 }, { -6817, 10, -4 }, { -10196, 10, -4 }, { 10782, 10, -4 }, { -18712, 10, -4 }, { -30416, 10, -4 }, { 15257, 10, -4 }, { 7495, 10, -4 }, { 212, 10, -2 }, { -31669, 10, -4 }, { -43967, 10, -4 }, { 32225, 10, -4 }, { -45943, 10, -4 }, { -53886, 10, -4 }, { 12224, 10, -4 }, { -17366, 10, -4 }, { 22652, 10, -4 }, { 44578, 10, -4 }, { -135, 10, -2 }, { 34952, 10, -4 }, { 45755, 10, -4 }, { -3214, 10, -3 }, { -23652, 10, -4 }, { 68308, 10, -4 }, { -19808, 10, -4 }, { -6768, 10, -4 }, { 1042, 10, -4 }, { -9578, 10, -4 }, { -6009, 10, -4 }, { -21034, 10, -4 }, { -9392, 10, -4 }, { -19772, 10, -4 }, { -29453, 10, -4 }, { 8976, 10, -4 }, { -24284, 10, -4 }, { -30376, 10, -4 }, { -44388, 10, -4 }, { -46292, 10, -4 }, { 34262, 10, -4 }, { -46139, 10, -4 }, { -50165, 10, -4 }, { -62255, 10, -4 }, { -58064, 10, -4 }, { 4622, 10, -4 }, { 14525, 10, -4 }, { 14397, 10, -4 }, { 5256, 10, -3 }, { -7401, 10, -4 }, { -7628, 10, -4 }, { 35982, 10, -4 }, { 26637, 10, -4 }, { -41823, 10, -4 }, { -25922, 10, -4 }, { -34178, 10, -4 }, { -16686, 10, -4 }, { -33111, 10, -4 }, { -19644, 10, -4 }, { 76974, 10, -4 }, { 66, 10, -1 }, { 71204, 10, -4 } }, y { { -41187, 10, -4 }, { -26492, 10, -4 }, { 25508, 10, -4 }, { 17509, 10, -4 }, { -22182, 10, -4 }, { -12476, 10, -4 }, { -4595, 10, -3 }, { 1983, 10, -4 }, { 9501, 10, -4 }, { 14267, 10, -4 }, { -10918, 10, -4 }, { -266, 10, -4 }, { 31625, 10, -4 }, { 34809, 10, -4 }, { -13147, 10, -4 }, { -25791, 10, -4 }, { 8709, 10, -4 }, { 49667, 10, -4 }, { 31683, 10, -4 }, { 711, 10, -4 }, { 5112, 10, -3 }, { 39612, 10, -4 }, { -3404, 10, -3 }, { -29142, 10, -4 }, { 22712, 10, -4 }, { 6047, 10, -4 }, { -40491, 10, -4 }, { 28168, 10, -4 }, { 19943, 10, -4 }, { -54911, 10, -4 }, { -53136, 10, -4 }, { 16554, 10, -4 }, { 3343, 10, -4 }, { 151, 10, -2 }, { 21869, 10, -4 }, { 1196, 10, -3 }, { -13212, 10, -4 }, { -9929, 10, -4 }, { 35093, 10, -4 }, { 37394, 10, -4 }, { 29269, 10, -4 }, { -31611, 10, -4 }, { 52983, 10, -4 }, { 55754, 10, -4 }, { 35173, 10, -4 }, { 20988, 10, -4 }, { -20429, 10, -4 }, { 50287, 10, -4 }, { 60873, 10, -4 }, { 43241, 10, -4 }, { 33296, 10, -4 }, { -41375, 10, -4 }, { -27814, 10, -4 }, { 29403, 10, -4 }, { -88, 10, -3 }, { -47939, 10, -4 }, { -36113, 10, -4 }, { 38974, 10, -4 }, { -46412, 10, -4 }, { -58405, 10, -4 }, { -63715, 10, -4 }, { -50009, 10, -4 }, { -61511, 10, -4 }, { -57025, 10, -4 }, { -46368, 10, -4 }, { 22669, 10, -4 }, { 10269, 10, -4 }, { 10658, 10, -4 } }, z { { 13163, 10, -4 }, { 1735, 10, -4 }, { -982, 10, -3 }, { 9922, 10, -4 }, { 6331, 10, -4 }, { -383, 10, -4 }, { -14104, 10, -4 }, { 953, 10, -3 }, { -1009, 10, -4 }, { 18534, 10, -4 }, { 15304, 10, -4 }, { 5212, 10, -4 }, { 6575, 10, -4 }, { -2562, 10, -4 }, { 3474, 10, -4 }, { 4994, 10, -4 }, { 1763, 10, -4 }, { -5776, 10, -4 }, { 3709, 10, -4 }, { -1551, 10, -4 }, { -10947, 10, -4 }, { -4746, 10, -4 }, { 16953, 10, -4 }, { 173, 10, -4 }, { 849, 10, -4 }, { -5426, 10, -4 }, { -8983, 10, -4 }, { -3025, 10, -4 }, { -6066, 10, -4 }, { -4305, 10, -4 }, { -26712, 10, -4 }, { -12806, 10, -4 }, { -6404, 10, -4 }, { -8494, 10, -4 }, { 19006, 10, -4 }, { 2889, 10, -3 }, { 25177, 10, -4 }, { 16526, 10, -4 }, { 1919, 10, -4 }, { 15861, 10, -4 }, { -12005, 10, -4 }, { -415, 10, -3 }, { -1314, 10, -3 }, { 3259, 10, -4 }, { 14102, 10, -4 }, { 3657, 10, -4 }, { -2376, 10, -4 }, { -21876, 10, -4 }, { -8325, 10, -4 }, { 1307, 10, -4 }, { -12671, 10, -4 }, { 19851, 10, -4 }, { 25669, 10, -4 }, { 3028, 10, -4 }, { -7789, 10, -4 }, { -3758, 10, -4 }, { -17146, 10, -4 }, { -3666, 10, -4 }, { 20869, 10, -4 }, { -8071, 10, -4 }, { -2285, 10, -4 }, { 5265, 10, -4 }, { -25497, 10, -4 }, { -30645, 10, -4 }, { -3434, 10, -3 }, { -1553, 10, -3 }, { -21474, 10, -4 }, { -4041, 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 "03967B3200000001" }, { 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 { 922322, 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 { 66155, 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 { "10190206 1 18409444829992175861", "10930396 42 17118571098100702408", "11045515 52 17981330310798162139", "11297750 10 17841711017616880320", "11386260 185 17405687660547195887", "12730499 353 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"24771293 8 17049359060843888768", "24771750 20 17974588904445518340", "24941158 1 17397815792340447957", "255183 313 18125469581146329897", "255183 451 16686814326644424501", "283562 15 18191586561098722890", "3103668 31 18266176317772928541", "3388396 114 17253737360584811372", "376196 1 17898578574912019585", "4015057 19 17183061882552992914", "4017518 198 17840861877082136966", "4353968 344 18269276941075076988", "46194498 28 17469320336704658269", "5080951 261 17560519612100696870", "6677587 24 17392724044260721325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62101, 10, -2 }, { 1024, 10, -2 }, { 956, 10, -2 }, { 151, 10, -2 }, { 428, 10, -2 }, { 1449, 10, -2 }, { -23, 10, -2 }, { -2017, 10, -2 }, { -399, 10, -2 }, { 354, 10, -2 }, { -551, 10, -2 }, { -4, 10, -2 }, { 156, 10, -2 }, { -233, 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 { 1333019, 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 { 3479, 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, 31, 6, 33, 16, 11, 36, 23, 42, 15, 40, 28, 37, 24, 32, 8, 34, 10, 41, 9, 43, 27, 45, 25, 22, 17, 12, 3, 5, 18, 26, 38, 19, 20, 21, 30, 44, 29, 35, 4, 2, 7, 13, 39, 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 { "31", "1 -0.68", "10 0.21", "11 0.3", "12 -0.16", "13 0.27", "15 -0.33", "16 0.48", "2 -0.57", "20 -0.15", "23 0.28", "24 0.57", "25 -0.15", "26 -0.15", "27 0.33", "28 -0.15", "29 0.08", "3 -0.36", "30 0.27", "31 0.27", "32 0.28", "4 -0.69", "47 0.27", "5 -0.66", "54 0.15", "55 0.15", "58 0.15", "59 0.4", "6 0.03", "7 -0.81", "8 0.16", "9 0.21" } }, { 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "4 4 8 9 10 rings", "5 14 18 19 21 22 rings", "5 6 12 15 17 20 rings", "6 17 20 25 26 28 29 rings", "6 5 8 11 12 15 16 rings" } } }, count { heavy-atom 32, 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 } } }