PC-Compounds ::= { { id { id cid 55630228 }, 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 }, element { s, s, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 5, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32 }, aid2 { 3, 4, 9, 23, 6, 7, 10, 24, 24, 31, 33, 15, 16, 18, 19, 30, 33, 62, 13, 14, 17, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 20, 46, 47, 21, 48, 49, 22, 50, 51, 22, 52, 53, 54, 55, 25, 26, 27, 28, 56, 29, 57, 32, 58, 30, 59, 30, 60, 32, 33, 61 }, order { double, double, single, single, double, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 54053, 10, -4 }, { -55853, 10, -4 }, { 599, 10, -2 }, { 56445, 10, -4 }, { -31938, 10, -4 }, { -48648, 10, -4 }, { -68943, 10, -4 }, { -7, 10, -1 }, { 57848, 10, -4 }, { -56447, 10, -4 }, { -4803, 10, -4 }, { 57573, 10, -4 }, { 6127, 10, -3 }, { 60563, 10, -4 }, { 54355, 10, -4 }, { 53656, 10, -4 }, { 65031, 10, -4 }, { -43257, 10, -4 }, { -64737, 10, -4 }, { -45462, 10, -4 }, { -6725, 10, -3 }, { -54145, 10, -4 }, { 36594, 10, -4 }, { -45404, 10, -4 }, { 31364, 10, -4 }, { 28027, 10, -4 }, { -48708, 10, -4 }, { 17567, 10, -4 }, { 14231, 10, -4 }, { 8999, 10, -4 }, { -26585, 10, -4 }, { -36487, 10, -4 }, { -11807, 10, -4 }, { 46807, 10, -4 }, { 72144, 10, -4 }, { 58462, 10, -4 }, { 57249, 10, -4 }, { 71399, 10, -4 }, { 57702, 10, -4 }, { 43539, 10, -4 }, { 42799, 10, -4 }, { 56536, 10, -4 }, { 75876, 10, -4 }, { 62681, 10, -4 }, { 62182, 10, -4 }, { -37535, 10, -4 }, { -37461, 10, -4 }, { -59649, 10, -4 }, { -74416, 10, -4 }, { -50332, 10, -4 }, { -35808, 10, -4 }, { -73024, 10, -4 }, { -73273, 10, -4 }, { -48712, 10, -4 }, { -56224, 10, -4 }, { 37851, 10, -4 }, { 31879, 10, -4 }, { -5866, 10, -3 }, { 14299, 10, -4 }, { 7671, 10, -4 }, { -35123, 10, -4 }, { -10391, 10, -4 } }, y { { -1346, 10, -3 }, { -5048, 10, -4 }, { -23247, 10, -4 }, { -13965, 10, -4 }, { -11365, 10, -4 }, { -6702, 10, -4 }, { -10938, 10, -4 }, { -22131, 10, -4 }, { 225, 10, -3 }, { 11583, 10, -4 }, { -13707, 10, -4 }, { 29569, 10, -4 }, { 17602, 10, -4 }, { 26336, 10, -4 }, { 4849, 10, -4 }, { 1345, 10, -3 }, { 42132, 10, -4 }, { 18571, 10, -4 }, { 14897, 10, -4 }, { 33659, 10, -4 }, { 29932, 10, -4 }, { 37754, 10, -4 }, { -13533, 10, -4 }, { -11085, 10, -4 }, { -18004, 10, -4 }, { -9124, 10, -4 }, { -15872, 10, -4 }, { -18066, 10, -4 }, { -9185, 10, -4 }, { -13655, 10, -4 }, { -16385, 10, -4 }, { -19314, 10, -4 }, { -17795, 10, -4 }, { 31476, 10, -4 }, { 16099, 10, -4 }, { 19626, 10, -4 }, { 34594, 10, -4 }, { 25306, 10, -4 }, { -3461, 10, -4 }, { 6058, 10, -4 }, { 14797, 10, -4 }, { 11355, 10, -4 }, { 4083, 10, -3 }, { 44565, 10, -4 }, { 50714, 10, -4 }, { 16058, 10, -4 }, { 15547, 10, -4 }, { 11683, 10, -4 }, { 9818, 10, -4 }, { 36845, 10, -4 }, { 38813, 10, -4 }, { 32452, 10, -4 }, { 32917, 10, -4 }, { 35897, 10, -4 }, { 48502, 10, -4 }, { -21472, 10, -4 }, { -5573, 10, -4 }, { -16777, 10, -4 }, { -21665, 10, -4 }, { -5712, 10, -4 }, { -23413, 10, -4 }, { -10303, 10, -4 } }, z { { -8397, 10, -4 }, { -11607, 10, -4 }, { 508, 10, -4 }, { -22655, 10, -4 }, { -41, 10, -3 }, { -24052, 10, -4 }, { -9742, 10, -4 }, { 22186, 10, -4 }, { -2685, 10, -4 }, { -7498, 10, -4 }, { 344, 10, -4 }, { 7453, 10, -4 }, { 16314, 10, -4 }, { -7245, 10, -4 }, { 11586, 10, -4 }, { -11609, 10, -4 }, { 11885, 10, -4 }, { -7304, 10, -4 }, { 4465, 10, -4 }, { -6985, 10, -4 }, { 4941, 10, -4 }, { 4879, 10, -4 }, { -5806, 10, -4 }, { 1398, 10, -4 }, { 6329, 10, -4 }, { -15892, 10, -4 }, { 13863, 10, -4 }, { 8376, 10, -4 }, { -13844, 10, -4 }, { -171, 10, -3 }, { 11026, 10, -4 }, { 20117, 10, -4 }, { 11771, 10, -4 }, { 8483, 10, -4 }, { 16155, 10, -4 }, { 26717, 10, -4 }, { -13651, 10, -4 }, { -8677, 10, -4 }, { 17878, 10, -4 }, { 12753, 10, -4 }, { -11205, 10, -4 }, { -21957, 10, -4 }, { 11076, 10, -4 }, { 223, 10, -2 }, { 571, 10, -3 }, { -16293, 10, -4 }, { 1484, 10, -4 }, { 13615, 10, -4 }, { 3898, 10, -4 }, { -16287, 10, -4 }, { -6464, 10, -4 }, { 13905, 10, -4 }, { -3731, 10, -4 }, { 14225, 10, -4 }, { 4438, 10, -4 }, { 14323, 10, -4 }, { -25408, 10, -4 }, { 17973, 10, -4 }, { 18028, 10, -4 }, { -21786, 10, -4 }, { 30023, 10, -4 }, { -7456, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0350D99400000001" }, { 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 { 450266, 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 { 55862, 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 { "10 15 15068633668942184023", "10554248 39 17131561535423425646", "11007060 377 18261110734860958497", "11393246 34 9799694788123421401", "11476731 118 18341047531438191992", "11476731 99 18342450405296506000", "11479125 193 17771613827099690240", "12422481 6 15647318737505595030", "12728209 76 18131345302112280063", "12895837 130 18272087189463288213", "13690498 29 13110975223020189955", "13782708 43 9583523105046329610", "13878862 14 18342730854555351198", "14251764 30 9295290542714468882", "14394314 77 18116439146646739381", "14556957 393 16487265326401371729", "14739800 52 18187353316466328970", "15082195 135 17917434159961525106", "15183329 4 17676206874772803023", "15289351 153 18335413591845804144", "15705408 1 14333118702203518083", "15773879 53 18410283727004452917", "20058555 10 18411138051828752264", "20691028 202 18261679177634374721", "21033648 144 18129106786727321154", "21033648 29 18333733550288458450", "21424621 283 18261114045747669339", "21599406 157 17060623304035475245", "21756936 100 18261960623121067475", "21774942 28 18339923706337019994", "22033318 11 13190892035715715958", "23516275 100 18265605658038154788", "23569914 2 17979595135727709568", "2748736 6 18334288790495846064", "2838139 119 18337389348919869031", "373842 8 18261957461139518780", "3918712 181 18261658329831750777", "44249763 50 18058721550122959122", "44317340 157 18201442450080287806", "44880568 143 18059579044786337325", "504579 68 15482675666890300883", "50677037 204 18187364311968293613", "5104073 3 16226622903781358546", "6086070 43 18197788709134415786", "9831232 110 9583529711238917528" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63666, 10, -2 }, { 2307, 10, -2 }, { 446, 10, -2 }, { 186, 10, -2 }, { 51, 10, -2 }, { 539, 10, -2 }, { -9, 10, -2 }, { 1691, 10, -2 }, { -145, 10, -2 }, { 65, 10, -2 }, { 138, 10, -2 }, { 23, 10, -2 }, { -68, 10, -2 }, { 278, 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 { 1317866, 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 { 3638, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 58, 95, 120, 64, 90, 112, 68, 114, 83, 66, 102, 20, 99, 21, 115, 29, 94, 60, 34, 100, 109, 46, 89, 74, 47, 107, 86, 84, 113, 101, 7, 104, 67, 81, 72, 53, 103, 56, 62, 52, 119, 87, 43, 88, 69, 17, 77, 63, 93, 44, 97, 117, 106, 61, 82, 108, 80, 96, 85, 78, 5, 110, 55, 79, 70, 73, 75, 45, 38, 41, 116, 15, 98, 32, 111, 118, 76, 18, 71, 27, 23, 48, 57, 30, 3, 59, 31, 37, 50, 39, 91, 33, 51, 24, 36, 49, 65, 28, 35, 19, 25, 105, 26, 9, 92, 12, 16, 40, 4, 22, 42, 11, 14, 2, 10, 6, 13, 8 } } } } }, 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 { "33", "1 1.45", "10 -0.85", "11 -0.55", "15 0.36", "16 0.36", "18 0.36", "19 0.36", "2 1.5", "23 -0.01", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.12", "31 0.05", "32 -0.15", "33 0.71", "4 -0.65", "5 -0.28", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "60 0.15", "61 0.15", "62 0.37", "7 -0.65", "8 -0.57", "9 -0.85" } }, { 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 { 94, 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 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 5 24 27 31 32 rings", "6 10 18 19 20 21 22 rings", "6 23 25 26 28 29 30 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 33, 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 } } }