PC-Compounds ::= { { id { id cid 60190486 }, 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 }, element { f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 20, 56, 21, 26, 35, 27, 36, 11, 12, 18, 13, 16, 21, 15, 19, 49, 21, 29, 55, 11, 12, 13, 14, 40, 41, 42, 43, 44, 45, 15, 17, 16, 20, 46, 19, 22, 23, 47, 48, 24, 50, 51, 25, 52, 27, 28, 26, 53, 26, 54, 30, 31, 57, 33, 34, 32, 58, 32, 59, 60, 37, 61, 38, 62, 63, 64, 65, 66, 67, 68, 39, 69, 39, 70 }, order { single, 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 20, below 46, 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, 69, 70 }, conformers { { x { { 87638, 10, -4 }, { -539, 10, -4 }, { 26996, 10, -4 }, { -68785, 10, -4 }, { 6726, 10, -4 }, { -3997, 10, -4 }, { 11537, 10, -4 }, { -22163, 10, -4 }, { 32195, 10, -4 }, { -5704, 10, -4 }, { -11027, 10, -4 }, { -3853, 10, -4 }, { 7186, 10, -4 }, { -15923, 10, -4 }, { -1145, 10, -3 }, { 2501, 10, -4 }, { -29694, 10, -4 }, { -13211, 10, -4 }, { -33398, 10, -4 }, { 411, 10, -3 }, { 24, 10, -1 }, { -39537, 10, -4 }, { -14512, 10, -4 }, { -46428, 10, -4 }, { -52598, 10, -4 }, { -55982, 10, -4 }, { -4475, 10, -4 }, { -25914, 10, -4 }, { 46358, 10, -4 }, { -584, 10, -3 }, { -27281, 10, -4 }, { -17244, 10, -4 }, { 53617, 10, -4 }, { 53044, 10, -4 }, { -71623, 10, -4 }, { 16473, 10, -4 }, { 6756, 10, -3 }, { 66989, 10, -4 }, { 74247, 10, -4 }, { -7329, 10, -4 }, { -21921, 10, -4 }, { -11954, 10, -4 }, { 5584, 10, -4 }, { 5182, 10, -4 }, { 14901, 10, -4 }, { 4988, 10, -4 }, { -9448, 10, -4 }, { -23182, 10, -4 }, { -21877, 10, -4 }, { -1473, 10, -4 }, { 14663, 10, -4 }, { -37232, 10, -4 }, { -48405, 10, -4 }, { -60127, 10, -4 }, { 27786, 10, -4 }, { 626, 10, -4 }, { -33833, 10, -4 }, { 1528, 10, -4 }, { -36161, 10, -4 }, { -1832, 10, -3 }, { 49002, 10, -4 }, { 47508, 10, -4 }, { -82241, 10, -4 }, { -66, 10, -1 }, { -70133, 10, -4 }, { 24685, 10, -4 }, { 12516, 10, -4 }, { 20717, 10, -4 }, { 73224, 10, -4 }, { 72199, 10, -4 } }, y { { -7995, 10, -4 }, { -48867, 10, -4 }, { -31618, 10, -4 }, { -25138, 10, -4 }, { 4942, 10, -3 }, { 19572, 10, -4 }, { -18215, 10, -4 }, { -33696, 10, -4 }, { -9295, 10, -4 }, { -788, 10, -4 }, { 12679, 10, -4 }, { 7035, 10, -4 }, { -5224, 10, -4 }, { -12483, 10, -4 }, { -25338, 10, -4 }, { -29812, 10, -4 }, { -12888, 10, -4 }, { 28859, 10, -4 }, { -26397, 10, -4 }, { -35499, 10, -4 }, { -2054, 10, -3 }, { -3465, 10, -4 }, { 41638, 10, -4 }, { -3081, 10, -3 }, { -7757, 10, -4 }, { -21226, 10, -4 }, { 51314, 10, -4 }, { 43745, 10, -4 }, { -8961, 10, -4 }, { 63098, 10, -4 }, { 55531, 10, -4 }, { 65208, 10, -4 }, { -20839, 10, -4 }, { 3244, 10, -4 }, { -39075, 10, -4 }, { 59831, 10, -4 }, { -20511, 10, -4 }, { 3572, 10, -4 }, { -8306, 10, -4 }, { 15424, 10, -4 }, { 13655, 10, -4 }, { 5763, 10, -4 }, { 5165, 10, -4 }, { -6911, 10, -4 }, { 2472, 10, -4 }, { -37626, 10, -4 }, { 31455, 10, -4 }, { 24643, 10, -4 }, { -4376, 10, -3 }, { -2976, 10, -3 }, { -35665, 10, -4 }, { 7093, 10, -4 }, { -41434, 10, -4 }, { -41, 10, -3 }, { -183, 10, -4 }, { -52314, 10, -4 }, { 36314, 10, -4 }, { 71053, 10, -4 }, { 57174, 10, -4 }, { 74381, 10, -4 }, { -30583, 10, -4 }, { 12573, 10, -4 }, { -40387, 10, -4 }, { -44892, 10, -4 }, { -42755, 10, -4 }, { 56649, 10, -4 }, { 69137, 10, -4 }, { 61237, 10, -4 }, { -29748, 10, -4 }, { 13072, 10, -4 } }, z { { 3126, 10, -4 }, { -20608, 10, -4 }, { 6561, 10, -4 }, { 9595, 10, -4 }, { 9147, 10, -4 }, { 2755, 10, -4 }, { -4287, 10, -4 }, { -2311, 10, -4 }, { 291, 10, -3 }, { -2732, 10, -4 }, { -8256, 10, -4 }, { 10537, 10, -4 }, { -9978, 10, -4 }, { -1782, 10, -4 }, { -375, 10, -3 }, { -6527, 10, -4 }, { 1559, 10, -4 }, { 9063, 10, -4 }, { 974, 10, -4 }, { -20608, 10, -4 }, { 2033, 10, -4 }, { 5209, 10, -4 }, { 1209, 10, -4 }, { 3592, 10, -4 }, { 7863, 10, -4 }, { 7022, 10, -4 }, { 1624, 10, -4 }, { -6543, 10, -4 }, { 2968, 10, -4 }, { -5712, 10, -4 }, { -1388, 10, -3 }, { -13464, 10, -4 }, { 2071, 10, -4 }, { 3916, 10, -4 }, { 8565, 10, -4 }, { 8985, 10, -4 }, { 2121, 10, -4 }, { 3965, 10, -4 }, { 3067, 10, -4 }, { -18209, 10, -4 }, { -8624, 10, -4 }, { 17844, 10, -4 }, { 15779, 10, -4 }, { -20637, 10, -4 }, { -9579, 10, -4 }, { 766, 10, -4 }, { 1906, 10, -3 }, { 10936, 10, -4 }, { -3218, 10, -4 }, { -28086, 10, -4 }, { -23542, 10, -4 }, { 6053, 10, -4 }, { 288, 10, -3 }, { 10617, 10, -4 }, { 3515, 10, -4 }, { -29625, 10, -4 }, { -6963, 10, -4 }, { -5881, 10, -4 }, { -19913, 10, -4 }, { -19181, 10, -4 }, { 1047, 10, -4 }, { 462, 10, -3 }, { 109, 10, -2 }, { 1595, 10, -3 }, { -1643, 10, -4 }, { 15493, 10, -4 }, { 13195, 10, -4 }, { -1014, 10, -4 }, { 1367, 10, -4 }, { 4703, 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 "03966F1600000001" }, { 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 { 1330083, 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 { 76308, 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 { "10050765 1 18120654626750753482", "10653451 467 18342453708579348201", "11445158 3 18196653123918079071", "12107183 9 17400916896368059745", "12741549 16 17967252023036941791", "12925494 130 17907287755450889354", "14068700 675 18187368752874085614", "14190465 44 17978204099336522240", "14394314 77 18122067765274189412", "14849402 71 18049732003532016403", "14937079 2 18196376042534558451", "14955137 171 18264491869721808643", "15198563 99 18410571760543470109", "15347591 1 17905047307795404451", "15400415 2 17472133973901421596", "16993438 75 18191590739775237928", "23845131 108 17615403662676859621", "24771293 8 18201728315183852075", "25019877 29 17131840901265687719", "550186 72 18338237063884886828", "6677587 24 15076171714556281789", "9896288 288 18263923237848733074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75193, 10, -2 }, { 1508, 10, -2 }, { 1062, 10, -2 }, { 119, 10, -2 }, { 2266, 10, -2 }, { 2314, 10, -2 }, { -45, 10, -2 }, { -1865, 10, -2 }, { 563, 10, -2 }, { -1008, 10, -2 }, { -275, 10, -2 }, { -49, 10, -2 }, { -13, 10, -2 }, { 257, 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 { 1655711, 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 { 4088, 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, 60, 92, 102, 94, 95, 54, 77, 97, 99, 34, 57, 98, 58, 90, 5, 85, 100, 51, 22, 52, 78, 50, 40, 29, 65, 96, 30, 23, 88, 43, 41, 24, 53, 44, 10, 87, 69, 7, 56, 67, 66, 47, 31, 74, 71, 8, 42, 38, 32, 3, 17, 101, 72, 68, 4, 48, 9, 36, 79, 13, 62, 86, 26, 15, 25, 39, 75, 16, 45, 46, 64, 19, 61, 73, 82, 21, 12, 84, 59, 89, 49, 37, 76, 27, 6, 91, 33, 103, 20, 55, 93, 80, 18, 35, 28, 14, 83, 11, 70, 81, 63, 2 } } } } }, 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 { "52", "1 -0.19", "10 0.16", "11 0.21", "12 0.21", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 0.41", "19 -0.15", "2 -0.68", "20 0.28", "21 0.69", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "36 0.28", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.36", "49 0.27", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.69", "60 0.15", "61 0.15", "62 0.15", "69 0.15", "7 -0.66", "70 0.15", "8 0.03", "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 { 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 { "15", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 10 11 12 rings", "5 8 14 15 17 19 rings", "6 17 19 22 24 25 26 rings", "6 23 27 28 30 31 32 rings", "6 29 33 34 37 38 39 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, 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 2 } } }