PC-Compounds ::= { { id { id cid 60190126 }, 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 }, 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, 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, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 52, 22, 26, 29, 9, 13, 20, 15, 16, 22, 14, 18, 41, 25, 27, 28, 9, 10, 11, 12, 30, 31, 14, 17, 15, 32, 33, 16, 34, 35, 14, 19, 36, 37, 38, 39, 40, 18, 21, 23, 42, 43, 44, 45, 46, 24, 47, 25, 26, 48, 26, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 19, bottom 14, below 36, 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 }, conformers { { x { { 53736, 10, -4 }, { -43142, 10, -4 }, { -651, 10, -4 }, { 3026, 10, -3 }, { -22163, 10, -4 }, { 28593, 10, -4 }, { -52006, 10, -4 }, { 7123, 10, -4 }, { 19357, 10, -4 }, { 12716, 10, -4 }, { -2931, 10, -4 }, { 682, 10, -4 }, { 36532, 10, -4 }, { 26091, 10, -4 }, { -15866, 10, -4 }, { -13621, 10, -4 }, { 6738, 10, -4 }, { 16953, 10, -4 }, { 44115, 10, -4 }, { 40163, 10, -4 }, { -6287, 10, -4 }, { -35737, 10, -4 }, { 14809, 10, -4 }, { -8593, 10, -4 }, { -41312, 10, -4 }, { 1826, 10, -4 }, { -61146, 10, -4 }, { -46693, 10, -4 }, { 10451, 10, -4 }, { 23327, 10, -4 }, { 15693, 10, -4 }, { -5514, 10, -4 }, { 1569, 10, -4 }, { 437, 10, -4 }, { 671, 10, -3 }, { 43423, 10, -4 }, { -13913, 10, -4 }, { -2271, 10, -3 }, { -13507, 10, -4 }, { -18172, 10, -4 }, { 37614, 10, -4 }, { 37418, 10, -4 }, { 49605, 10, -4 }, { 44942, 10, -4 }, { 35404, 10, -4 }, { 47993, 10, -4 }, { -14632, 10, -4 }, { 23335, 10, -4 }, { -1867, 10, -3 }, { -45105, 10, -4 }, { -33988, 10, -4 }, { 58344, 10, -4 }, { -65649, 10, -4 }, { -56053, 10, -4 }, { -69408, 10, -4 }, { -40394, 10, -4 }, { -5489, 10, -3 }, { -40814, 10, -4 }, { 668, 10, -3 }, { 14671, 10, -4 }, { 18003, 10, -4 } }, y { { -192, 10, -4 }, { 17954, 10, -4 }, { -50988, 10, -4 }, { 25591, 10, -4 }, { 19356, 10, -4 }, { -12049, 10, -4 }, { 1067, 10, -4 }, { 17199, 10, -4 }, { 2657, 10, -3 }, { 3172, 10, -4 }, { 18206, 10, -4 }, { 22152, 10, -4 }, { 12068, 10, -4 }, { 1361, 10, -4 }, { 25433, 10, -4 }, { 17195, 10, -4 }, { -986, 10, -3 }, { -19125, 10, -4 }, { 9952, 10, -4 }, { 36098, 10, -4 }, { -14885, 10, -4 }, { 16079, 10, -4 }, { -32962, 10, -4 }, { -2869, 10, -3 }, { 9817, 10, -4 }, { -37589, 10, -4 }, { -1891, 10, -4 }, { -1145, 10, -3 }, { -59589, 10, -4 }, { 24178, 10, -4 }, { 36916, 10, -4 }, { 8315, 10, -4 }, { 23463, 10, -4 }, { 33137, 10, -4 }, { 19236, 10, -4 }, { 1115, 10, -3 }, { 35959, 10, -4 }, { 25308, 10, -4 }, { 6494, 10, -4 }, { 22301, 10, -4 }, { -16187, 10, -4 }, { 7, 10, -1 }, { 18834, 10, -4 }, { 3489, 10, -3 }, { 45969, 10, -4 }, { 36371, 10, -4 }, { -8211, 10, -4 }, { -39361, 10, -4 }, { -32408, 10, -4 }, { 18147, 10, -4 }, { 4387, 10, -4 }, { -1537, 10, -4 }, { 7337, 10, -4 }, { -6956, 10, -4 }, { -8232, 10, -4 }, { -9613, 10, -4 }, { -17868, 10, -4 }, { -1706, 10, -3 }, { -69867, 10, -4 }, { -57947, 10, -4 }, { -58811, 10, -4 } }, z { { 12811, 10, -4 }, { -11422, 10, -4 }, { -2967, 10, -4 }, { 1571, 10, -4 }, { -1448, 10, -4 }, { 634, 10, -4 }, { 6549, 10, -4 }, { -5019, 10, -4 }, { -8406, 10, -4 }, { -3173, 10, -4 }, { -16866, 10, -4 }, { 8263, 10, -4 }, { 1652, 10, -4 }, { -9, 10, -3 }, { -13149, 10, -4 }, { 10256, 10, -4 }, { -3607, 10, -4 }, { -122, 10, -3 }, { 1484, 10, -3 }, { -1021, 10, -4 }, { -5788, 10, -4 }, { -1744, 10, -4 }, { -961, 10, -4 }, { -553, 10, -3 }, { 10812, 10, -4 }, { -3158, 10, -4 }, { 17654, 10, -4 }, { 101, 10, -3 }, { -482, 10, -4 }, { -18384, 10, -4 }, { -8875, 10, -4 }, { -20774, 10, -4 }, { -25384, 10, -4 }, { 8306, 10, -4 }, { 16959, 10, -4 }, { -6869, 10, -4 }, { -10786, 10, -4 }, { -21696, 10, -4 }, { 12511, 10, -4 }, { 18819, 10, -4 }, { 2552, 10, -4 }, { 23004, 10, -4 }, { 18055, 10, -4 }, { -10811, 10, -4 }, { -755, 10, -4 }, { 6602, 10, -4 }, { -7667, 10, -4 }, { 949, 10, -4 }, { -7217, 10, -4 }, { 16866, 10, -4 }, { 16811, 10, -4 }, { 21266, 10, -4 }, { 21478, 10, -4 }, { 25932, 10, -4 }, { 14252, 10, -4 }, { -7756, 10, -4 }, { -2416, 10, -4 }, { 8369, 10, -4 }, { -688, 10, -4 }, { 9492, 10, -4 }, { -8377, 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 "03966DAE00000001" }, { 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 { 882394, 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 { 61068, 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 { "10074138 170 17979322534289914042", "10411042 1 17330831323425467543", "1100329 8 18341327907308657576", "11115154 58 16693829747600672351", "11227688 84 17691957177014837302", "11513181 2 18058742427695638143", "11578080 2 17556853943371255208", "11719270 70 18410852170695124041", "12035758 1 18341039732583593186", "12293681 25 17680744482262824083", "12422481 6 18335131003407044553", "12553582 1 16972525738002924191", "12839892 36 18409439276367112937", "12969540 37 18192439567062230447", "13140716 1 18411984671454874083", "13583140 156 17024282198802235396", "138480 1 17978792302927679078", "14341114 328 17917440860253607337", "14787075 74 17987796444524713105", "14790565 3 18267028430135818517", "14863182 85 18336846228819605253", "14866123 147 18339348773668014002", "15475509 84 17468769931960442307", "16728300 4 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Scientific Software", release "2019.06.18" }, value fvec { { 55927, 10, -2 }, { 922, 10, -2 }, { 624, 10, -2 }, { 123, 10, -2 }, { 865, 10, -2 }, { 1116, 10, -2 }, { 13, 10, -2 }, { -56, 10, -1 }, { 483, 10, -2 }, { -3, 10, 0 }, { -122, 10, -2 }, { 49, 10, -2 }, { -67, 10, -2 }, { 28, 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 { 1193717, 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 { 3106, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 29, 26, 58, 79, 19, 65, 11, 46, 84, 51, 70, 30, 72, 14, 74, 62, 86, 22, 57, 37, 36, 49, 4, 69, 78, 75, 85, 71, 48, 76, 33, 10, 56, 24, 40, 38, 55, 18, 64, 67, 80, 59, 7, 44, 3, 15, 27, 50, 6, 13, 12, 42, 28, 31, 17, 68, 21, 16, 39, 45, 54, 52, 2, 41, 47, 32, 60, 82, 73, 34, 53, 77, 23, 25, 81, 35, 43, 61, 8, 9, 20, 5, 83, 63, 66 } } } } }, 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 -0.18", "13 0.45", "14 -0.33", "15 0.3", "16 0.3", "18 -0.15", "19 0.28", "2 -0.57", "20 0.27", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.33", "26 0.08", "27 0.27", "28 0.27", "29 0.28", "3 -0.36", "4 -0.81", "41 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "52 0.4", "6 0.03", "7 -0.81", "8 0.18", "9 0.27" } }, { 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 { 66, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 6 10 14 17 18 rings", "6 17 18 21 23 24 26 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 15 16 rings" } } }, count { heavy-atom 29, 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 } } }