PC-Compounds ::= { { id { id cid 46944006 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 33, 34, 9, 10, 13, 11, 12, 14, 21, 22, 23, 22, 27, 25, 33, 56, 34, 36, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 16, 46, 47, 48, 19, 49, 20, 50, 18, 19, 20, 21, 24, 51, 52, 53, 25, 26, 27, 25, 54, 28, 29, 55, 30, 57, 31, 58, 32, 34, 32, 59, 60, 35, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { double, double, 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, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3603, 10, -4 }, { 34181, 10, -4 }, { -50463, 10, -4 }, { -77087, 10, -4 }, { 26853, 10, -4 }, { 44261, 10, -4 }, { 24782, 10, -4 }, { 13127, 10, -4 }, { -57615, 10, -4 }, { -55171, 10, -4 }, { -72738, 10, -4 }, { -70377, 10, -4 }, { -3706, 10, -3 }, { -91612, 10, -4 }, { -33596, 10, -4 }, { -27159, 10, -4 }, { -10332, 10, -4 }, { 3806, 10, -4 }, { -20232, 10, -4 }, { -13796, 10, -4 }, { 13481, 10, -4 }, { 31104, 10, -4 }, { 38122, 10, -4 }, { 7983, 10, -4 }, { 20958, 10, -4 }, { 38204, 10, -4 }, { 4865, 10, -3 }, { 32559, 10, -4 }, { 43926, 10, -4 }, { 32631, 10, -4 }, { 44001, 10, -4 }, { 38353, 10, -4 }, { 15863, 10, -4 }, { 26747, 10, -4 }, { 22827, 10, -4 }, { 4725, 10, -4 }, { 649, 10, -3 }, { -54962, 10, -4 }, { -54813, 10, -4 }, { -50651, 10, -4 }, { -52353, 10, -4 }, { -77711, 10, -4 }, { -75487, 10, -4 }, { -73585, 10, -4 }, { -73055, 10, -4 }, { -9662, 10, -3 }, { -9511, 10, -3 }, { -94894, 10, -4 }, { -41172, 10, -4 }, { -29481, 10, -4 }, { -17919, 10, -4 }, { -6466, 10, -4 }, { 11498, 10, -4 }, { -393, 10, -4 }, { 59209, 10, -4 }, { 34757, 10, -4 }, { 28159, 10, -4 }, { 48348, 10, -4 }, { 48447, 10, -4 }, { 38461, 10, -4 }, { 15815, 10, -4 }, { 31246, 10, -4 }, { 2647, 10, -3 }, { -3726, 10, -4 }, { 9859, 10, -4 }, { 945, 10, -4 }, { 2541, 10, -4 }, { 13448, 10, -4 }, { -1711, 10, -4 } }, y { { -55555, 10, -4 }, { 47587, 10, -4 }, { 627, 10, -4 }, { 108, 10, -2 }, { -10282, 10, -4 }, { -24167, 10, -4 }, { -46039, 10, -4 }, { 46578, 10, -4 }, { 196, 10, -4 }, { 107, 10, -2 }, { -26, 10, -3 }, { 9915, 10, -4 }, { -3388, 10, -4 }, { 10582, 10, -4 }, { -16325, 10, -4 }, { 5553, 10, -4 }, { -11378, 10, -4 }, { -156, 10, -2 }, { -20321, 10, -4 }, { 1559, 10, -4 }, { -6402, 10, -4 }, { -23337, 10, -4 }, { -2663, 10, -4 }, { -29472, 10, -4 }, { -33133, 10, -4 }, { 11544, 10, -4 }, { -11414, 10, -4 }, { 20348, 10, -4 }, { 16463, 10, -4 }, { 34071, 10, -4 }, { 30186, 10, -4 }, { 38989, 10, -4 }, { -56418, 10, -4 }, { 43256, 10, -4 }, { -69599, 10, -4 }, { 41219, 10, -4 }, { 55578, 10, -4 }, { 9064, 10, -4 }, { -8581, 10, -4 }, { 9104, 10, -4 }, { 20731, 10, -4 }, { 411, 10, -4 }, { -9936, 10, -4 }, { 18189, 10, -4 }, { 568, 10, -4 }, { 11608, 10, -4 }, { 1333, 10, -4 }, { 19046, 10, -4 }, { -23465, 10, -4 }, { 15724, 10, -4 }, { -304, 10, -2 }, { 8771, 10, -4 }, { 4014, 10, -4 }, { -35917, 10, -4 }, { -9225, 10, -4 }, { -48028, 10, -4 }, { 16622, 10, -4 }, { 9751, 10, -4 }, { 34016, 10, -4 }, { 49662, 10, -4 }, { -768, 10, -2 }, { -68396, 10, -4 }, { -73389, 10, -4 }, { 35969, 10, -4 }, { 34304, 10, -4 }, { 49603, 10, -4 }, { 64138, 10, -4 }, { 59154, 10, -4 }, { 50218, 10, -4 } }, z { { -6611, 10, -4 }, { -18731, 10, -4 }, { 1152, 10, -4 }, { 3043, 10, -4 }, { 218, 10, -3 }, { 255, 10, -4 }, { -4398, 10, -4 }, { -8624, 10, -4 }, { 13968, 10, -4 }, { -8405, 10, -4 }, { 11663, 10, -4 }, { -9982, 10, -4 }, { 965, 10, -4 }, { 1356, 10, -4 }, { 4867, 10, -4 }, { -3113, 10, -4 }, { 617, 10, -4 }, { 431, 10, -4 }, { 4691, 10, -4 }, { -3286, 10, -4 }, { 2421, 10, -4 }, { -47, 10, -4 }, { 3939, 10, -4 }, { -1962, 10, -4 }, { -2182, 10, -4 }, { 6519, 10, -4 }, { 2718, 10, -4 }, { -271, 10, -3 }, { 18253, 10, -4 }, { -207, 10, -4 }, { 20755, 10, -4 }, { 11526, 10, -4 }, { -6597, 10, -4 }, { -9826, 10, -4 }, { -8753, 10, -4 }, { 2064, 10, -4 }, { -17951, 10, -4 }, { 1987, 10, -3 }, { 19905, 10, -4 }, { -18274, 10, -4 }, { -4953, 10, -4 }, { 21415, 10, -4 }, { 7249, 10, -4 }, { -1643, 10, -3 }, { -15093, 10, -4 }, { 11047, 10, -4 }, { -3372, 10, -4 }, { -478, 10, -3 }, { 7992, 10, -4 }, { -6139, 10, -4 }, { 8019, 10, -4 }, { -6796, 10, -4 }, { 4594, 10, -4 }, { -3887, 10, -4 }, { 3469, 10, -4 }, { -4434, 10, -4 }, { -11942, 10, -4 }, { 25579, 10, -4 }, { 29893, 10, -4 }, { 13582, 10, -4 }, { -13061, 10, -4 }, { -15632, 10, -4 }, { 833, 10, -4 }, { -2496, 10, -4 }, { 8738, 10, -4 }, { 7995, 10, -4 }, { -12407, 10, -4 }, { -25581, 10, -4 }, { -22813, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4F0600000001" }, { 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 { 1312419, 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 { 55939, 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 { "10483366 6 18190762980484207740", "10673678 19 18342460395658058571", "11505856 67 17474958004511469798", "11763715 3 17761522204225819783", "12677640 9 17692526037022039981", "12925494 130 18265893743195185673", "14117953 113 18410292536509657556", "14725015 67 18189887635218516904", "14790565 3 17978515557005366803", "15082195 135 18195789989957047583", "15419008 47 17822008649699359117", "15439362 3 18269557312018475008", "15448158 71 17976537535851080072", "15483637 11 17977381629641884197", "19301679 30 17902220119238513394", "19319366 153 18131060554549538611", "19427546 62 18411981390338048923", "1979834 28 18334575767405095973", "21133410 38 18199448030567006445", "21716022 299 14044361544402833230", "22311459 1 18339924814048906611", "23559900 14 18411135809839954010", "24771750 20 18188787165739466829", "255183 451 17698730202975756550", "373842 8 18408604760591989393", "394071 54 18412830170664874649", "397830 11 18041853925783792731", "4573279 73 17981877851253425479", "5109719 28 18264782111443818705", "550186 72 16752687789707703699", "60111433 81 17558254690614661505", "6058803 2 17468742436048804656", "6609424 69 18265040358768413972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71982, 10, -2 }, { 1627, 10, -2 }, { 943, 10, -2 }, { 13, 10, -1 }, { 4756, 10, -2 }, { 683, 10, -2 }, { 12, 10, -2 }, { -939, 10, -2 }, { 402, 10, -2 }, { -158, 10, -1 }, { -486, 10, -2 }, { -65, 10, -2 }, { -151, 10, -2 }, { 129, 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 { 1570767, 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 { 3941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 27, 59, 46, 81, 94, 57, 76, 66, 84, 96, 20, 95, 67, 19, 77, 47, 100, 89, 13, 68, 26, 58, 78, 61, 21, 90, 73, 72, 86, 14, 60, 83, 35, 75, 24, 45, 82, 16, 93, 65, 63, 80, 34, 23, 22, 30, 32, 38, 51, 92, 41, 74, 98, 52, 36, 71, 25, 79, 43, 39, 18, 70, 29, 56, 50, 87, 17, 55, 48, 97, 54, 37, 44, 88, 91, 62, 6, 85, 15, 9, 28, 99, 40, 49, 33, 69, 42, 5, 53, 11, 10, 12, 3, 4, 31, 8, 7, 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 { "49", "1 -0.57", "10 0.37", "11 0.27", "12 0.27", "13 0.1", "14 0.27", "15 -0.15", "16 -0.15", "17 0.03", "18 -0.03", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.18", "22 0.14", "23 -0.2", "24 -0.15", "25 0.15", "26 0.05", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.84", "30 0.09", "31 -0.15", "32 -0.15", "33 0.57", "34 0.54", "35 0.06", "36 0.3", "37 0.3", "4 -0.81", "49 0.15", "5 0.33", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.54", "8 -0.66", "9 0.37" } }, { 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 { 82, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 7 donor", "3 5 6 22 cation", "5 5 6 22 23 27 rings", "6 13 15 16 17 19 20 rings", "6 26 28 29 30 31 32 rings", "6 3 4 9 10 11 12 rings", "6 5 18 21 22 24 25 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }