PC-Compounds ::= { { id { id cid 73265242 }, 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 }, element { cl, f, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 27, 12, 11, 28, 18, 22, 28, 30, 9, 11, 15, 19, 10, 13, 34, 12, 17, 35, 14, 22, 16, 18, 14, 36, 37, 23, 38, 18, 39, 40, 21, 24, 25, 20, 41, 42, 43, 44, 45, 21, 46, 47, 26, 27, 48, 49, 50, 51, 52, 53, 29, 54, 30, 55, 56, 57, 31, 30, 58, 32, 59, 60, 33, 61, 62, 63, 64, 65 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 15, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 13, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 17, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 8, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 16, bottom 10, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 13, bottom 23, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 21, bottom 24, below 25, 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 }, conformers { { x { { -53635, 10, -4 }, { 17334, 10, -4 }, { -21499, 10, -4 }, { 3041, 10, -4 }, { -42547, 10, -4 }, { -43911, 10, -4 }, { 66114, 10, -4 }, { -8609, 10, -4 }, { 1369, 10, -4 }, { 16016, 10, -4 }, { -21341, 10, -4 }, { 17604, 10, -4 }, { -5048, 10, -4 }, { -20004, 10, -4 }, { -2621, 10, -4 }, { 31318, 10, -4 }, { 23874, 10, -4 }, { 5682, 10, -4 }, { -11794, 10, -4 }, { 38854, 10, -4 }, { 41789, 10, -4 }, { -34336, 10, -4 }, { -2836, 10, -3 }, { 30869, 10, -4 }, { 35255, 10, -4 }, { 52895, 10, -4 }, { -36415, 10, -4 }, { -33544, 10, -4 }, { 46349, 10, -4 }, { 55937, 10, -4 }, { -32015, 10, -4 }, { -45174, 10, -4 }, { -43445, 10, -4 }, { 1468, 10, -4 }, { 20614, 10, -4 }, { -177, 10, -3 }, { -2529, 10, -4 }, { -22402, 10, -4 }, { -1027, 10, -3 }, { 3917, 10, -4 }, { 20007, 10, -4 }, { 22592, 10, -4 }, { -1817, 10, -3 }, { -2551, 10, -4 }, { -16356, 10, -4 }, { 43141, 10, -4 }, { 43742, 10, -4 }, { -25978, 10, -4 }, { -39076, 10, -4 }, { -26149, 10, -4 }, { 27373, 10, -4 }, { 40834, 10, -4 }, { 24314, 10, -4 }, { 28513, 10, -4 }, { 60065, 10, -4 }, { -32905, 10, -4 }, { -31671, 10, -4 }, { 4857, 10, -3 }, { -24494, 10, -4 }, { -2842, 10, -3 }, { -49032, 10, -4 }, { -52716, 10, -4 }, { -52989, 10, -4 }, { -39918, 10, -4 }, { -36229, 10, -4 } }, y { { 10082, 10, -4 }, { -9519, 10, -4 }, { -4819, 10, -4 }, { -15369, 10, -4 }, { 1984, 10, -3 }, { -5631, 10, -4 }, { -16933, 10, -4 }, { 15959, 10, -4 }, { 1753, 10, -3 }, { 13346, 10, -4 }, { 9202, 10, -4 }, { -527, 10, -4 }, { 9915, 10, -4 }, { 12008, 10, -4 }, { 7763, 10, -4 }, { -2586, 10, -4 }, { 24393, 10, -4 }, { -3767, 10, -4 }, { 30106, 10, -4 }, { 2121, 10, -3 }, { 638, 10, -3 }, { 14201, 10, -4 }, { 3243, 10, -4 }, { 878, 10, -4 }, { -17277, 10, -4 }, { 1712, 10, -4 }, { 11819, 10, -4 }, { -11066, 10, -4 }, { -21977, 10, -4 }, { -12747, 10, -4 }, { -25794, 10, -4 }, { -33364, 10, -4 }, { -48209, 10, -4 }, { 28065, 10, -4 }, { 12475, 10, -4 }, { 13913, 10, -4 }, { -746, 10, -4 }, { 22517, 10, -4 }, { 387, 10, -3 }, { 13909, 10, -4 }, { 26003, 10, -4 }, { 33979, 10, -4 }, { 35801, 10, -4 }, { 35891, 10, -4 }, { 30022, 10, -4 }, { 25861, 10, -4 }, { 25925, 10, -4 }, { 5821, 10, -4 }, { 5055, 10, -4 }, { -7423, 10, -4 }, { 11042, 10, -4 }, { 27, 10, -4 }, { -5919, 10, -4 }, { -24493, 10, -4 }, { 8356, 10, -4 }, { 20235, 10, -4 }, { 266, 10, -3 }, { -32583, 10, -4 }, { -29902, 10, -4 }, { -26801, 10, -4 }, { -32016, 10, -4 }, { -29245, 10, -4 }, { -53428, 10, -4 }, { -49906, 10, -4 }, { -52674, 10, -4 } }, z { { 20667, 10, -4 }, { -10068, 10, -4 }, { -976, 10, -4 }, { 12572, 10, -4 }, { -5029, 10, -4 }, { -6388, 10, -4 }, { -10332, 10, -4 }, { 2934, 10, -4 }, { -9052, 10, -4 }, { -6472, 10, -4 }, { -3465, 10, -4 }, { 387, 10, -4 }, { -20749, 10, -4 }, { -1852, 10, -3 }, { 14491, 10, -4 }, { 7922, 10, -4 }, { 718, 10, -4 }, { 9385, 10, -4 }, { 8353, 10, -4 }, { 1337, 10, -4 }, { 1382, 10, -4 }, { 2187, 10, -4 }, { -2777, 10, -3 }, { 2301, 10, -3 }, { 7229, 10, -4 }, { -4538, 10, -4 }, { 16967, 10, -4 }, { -2836, 10, -4 }, { 1442, 10, -4 }, { -4916, 10, -4 }, { 206, 10, -4 }, { -1423, 10, -4 }, { 1345, 10, -4 }, { -1223, 10, -3 }, { -16443, 10, -4 }, { -30406, 10, -4 }, { -20528, 10, -4 }, { -20659, 10, -4 }, { 2125, 10, -3 }, { 2077, 10, -3 }, { 10821, 10, -4 }, { -4467, 10, -4 }, { 1508, 10, -4 }, { 9555, 10, -4 }, { 18251, 10, -4 }, { 10295, 10, -4 }, { -7289, 10, -4 }, { -38169, 10, -4 }, { -26693, 10, -4 }, { -26818, 10, -4 }, { 24978, 10, -4 }, { 27547, 10, -4 }, { 28586, 10, -4 }, { 11794, 10, -4 }, { -9245, 10, -4 }, { 22874, 10, -4 }, { 20458, 10, -4 }, { 1272, 10, -4 }, { -6622, 10, -4 }, { 10508, 10, -4 }, { -11599, 10, -4 }, { 539, 10, -3 }, { 133, 10, -4 }, { 11568, 10, -4 }, { -557, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "045DF05A00000001" }, { 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 { 120404, 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 { 45943, 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 { "10863032 1 18411414046453319893", "10928967 22 17968088694754967514", "11285246 1 17606116427592385835", "11387372 6 18198919014971069767", "11552529 35 18271802483985582975", "12236239 1 17846777378176717416", "12422481 6 18338532893058831195", "12633046 712 18272645801014580061", "12633257 1 18271814479829065361", "12788726 201 17772183115860104200", "13140716 1 18343587351910759769", "13224815 77 17240479174345218432", "13583140 156 17417801881143073336", "13782708 43 17313384458158414802", "14341114 176 18341618071014893848", "14856354 85 18271816687394516876", "14955137 171 18042144135996638761", "15238133 3 16200156434946115120", "15361156 5 18041575718259094958", "15537594 2 17967255260640565778", "15799311 1 18339939129317173174", "17492 89 18339641247718301022", "17909252 39 17833553770730395955", "20691752 17 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"PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1387004, 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 { 357, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 6, 3, 10, 11, 12, 9, 7, 2, 5, 13, 4 } } } } }, 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 { "25", "1 -0.29", "11 0.34", "12 0.4", "15 0.06", "16 0.28", "18 0.45", "2 -0.34", "20 0.14", "21 -0.28", "22 0.45", "25 -0.29", "26 -0.14", "27 0.35", "28 0.66", "29 -0.14", "3 -0.43", "30 0.54", "31 0.06", "4 -0.57", "5 -0.57", "54 0.15", "55 0.15", "58 0.15", "6 -0.57", "7 -0.57" } }, { 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 { 72, 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 { "9", "1 33 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 8 9 11 13 14 rings", "6 10 12 16 17 20 21 rings", "6 16 21 25 26 29 30 rings", "6 8 9 10 12 15 18 rings" } } }, count { heavy-atom 33, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }