PC-Compounds ::= { { id { id cid 68738892 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 13, 25, 29, 30, 8, 9, 12, 10, 11, 13, 12, 20, 25, 27, 53, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 15, 14, 16, 17, 18, 39, 21, 24, 23, 40, 19, 41, 20, 25, 42, 22, 43, 23, 26, 44, 45, 46, 47, 50, 51, 52, 28, 48, 49, 29, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, 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, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -50377, 10, -4 }, { 5544, 10, -3 }, { 86604, 10, -4 }, { -3912, 10, -4 }, { -31336, 10, -4 }, { 14091, 10, -4 }, { 56096, 10, -4 }, { -10465, 10, -4 }, { -12651, 10, -4 }, { -22589, 10, -4 }, { -24691, 10, -4 }, { 9522, 10, -4 }, { -44799, 10, -4 }, { -53171, 10, -4 }, { 1734, 10, -3 }, { -54572, 10, -4 }, { -59779, 10, -4 }, { 30706, 10, -4 }, { 35774, 10, -4 }, { 27134, 10, -4 }, { -62579, 10, -4 }, { -69183, 10, -4 }, { -67783, 10, -4 }, { -47619, 10, -4 }, { 49689, 10, -4 }, { -77744, 10, -4 }, { 69824, 10, -4 }, { 79609, 10, -4 }, { 76928, 10, -4 }, { 8449, 10, -3 }, { -3547, 10, -4 }, { -13597, 10, -4 }, { -1597, 10, -3 }, { -7396, 10, -4 }, { -27974, 10, -4 }, { -19411, 10, -4 }, { -21468, 10, -4 }, { -31478, 10, -4 }, { 13451, 10, -4 }, { -58756, 10, -4 }, { 36908, 10, -4 }, { 30423, 10, -4 }, { -63688, 10, -4 }, { -72859, 10, -4 }, { -36766, 10, -4 }, { -50516, 10, -4 }, { -50191, 10, -4 }, { 70515, 10, -4 }, { 72283, 10, -4 }, { -85794, 10, -4 }, { -82493, 10, -4 }, { -71705, 10, -4 }, { 50918, 10, -4 }, { 79193, 10, -4 }, { 89859, 10, -4 }, { 77636, 10, -4 }, { 66919, 10, -4 }, { 92214, 10, -4 }, { 74698, 10, -4 }, { 85283, 10, -4 } }, y { { 20624, 10, -4 }, { 20691, 10, -4 }, { -18317, 10, -4 }, { 7298, 10, -4 }, { 7129, 10, -4 }, { 1937, 10, -3 }, { -2331, 10, -4 }, { 19826, 10, -4 }, { -2949, 10, -4 }, { 16876, 10, -4 }, { -5491, 10, -4 }, { 797, 10, -3 }, { 10126, 10, -4 }, { 5, 10, -3 }, { -3247, 10, -4 }, { -167, 10, -4 }, { -9422, 10, -4 }, { -2733, 10, -4 }, { 8822, 10, -4 }, { 19499, 10, -4 }, { -9854, 10, -4 }, { -19327, 10, -4 }, { -19111, 10, -4 }, { 9866, 10, -4 }, { 9669, 10, -4 }, { -29691, 10, -4 }, { -3109, 10, -4 }, { -486, 10, -3 }, { -17447, 10, -4 }, { -29762, 10, -4 }, { 26179, 10, -4 }, { 25363, 10, -4 }, { 496, 10, -4 }, { -12446, 10, -4 }, { 26155, 10, -4 }, { 12573, 10, -4 }, { -10029, 10, -4 }, { -12541, 10, -4 }, { -12189, 10, -4 }, { -936, 10, -3 }, { -11408, 10, -4 }, { 288, 10, -2 }, { -10081, 10, -4 }, { -26449, 10, -4 }, { 8834, 10, -4 }, { 20039, 10, -4 }, { 8625, 10, -4 }, { -1158, 10, -3 }, { 5987, 10, -4 }, { -32918, 10, -4 }, { -25789, 10, -4 }, { -38419, 10, -4 }, { -11053, 10, -4 }, { 3858, 10, -4 }, { -5163, 10, -4 }, { -26309, 10, -4 }, { -1709, 10, -3 }, { -29949, 10, -4 }, { -29256, 10, -4 }, { -38913, 10, -4 } }, z { { -13335, 10, -4 }, { 10209, 10, -4 }, { -12724, 10, -4 }, { -578, 10, -3 }, { -12275, 10, -4 }, { 3747, 10, -4 }, { 12899, 10, -4 }, { -9899, 10, -4 }, { 115, 10, -4 }, { -18712, 10, -4 }, { -8935, 10, -4 }, { -1903, 10, -4 }, { -10182, 10, -4 }, { -355, 10, -3 }, { -415, 10, -3 }, { 10328, 10, -4 }, { -11375, 10, -4 }, { -351, 10, -4 }, { 5493, 10, -4 }, { 7308, 10, -4 }, { 1638, 10, -3 }, { 8555, 10, -4 }, { -5323, 10, -4 }, { 18942, 10, -4 }, { 9567, 10, -4 }, { 15012, 10, -4 }, { 17352, 10, -4 }, { 5814, 10, -4 }, { -2347, 10, -4 }, { -2088, 10, -3 }, { -15566, 10, -4 }, { -957, 10, -4 }, { 9979, 10, -4 }, { 1603, 10, -4 }, { -20883, 10, -4 }, { -28286, 10, -4 }, { -18386, 10, -4 }, { -4093, 10, -4 }, { -891, 10, -3 }, { -22197, 10, -4 }, { -2398, 10, -4 }, { 11842, 10, -4 }, { 27195, 10, -4 }, { -11528, 10, -4 }, { 18097, 10, -4 }, { 16108, 10, -4 }, { 29518, 10, -4 }, { 2426, 10, -3 }, { 22937, 10, -4 }, { 8321, 10, -4 }, { 24079, 10, -4 }, { 17683, 10, -4 }, { 12749, 10, -4 }, { -839, 10, -4 }, { 9707, 10, -4 }, { 4068, 10, -4 }, { -6797, 10, -4 }, { -28615, 10, -4 }, { -25739, 10, -4 }, { -14932, 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 "0418DF4C00000002" }, { 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 { 92018, 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 { 40597, 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 { "10369192 42 11959740404237843217", "10533779 1 13469587473766762547", "11181472 205 13542473094548672082", "11456790 92 16702300136199204522", "11475781 23 11167950190195125792", "11761917 87 17846224307064964742", "13673619 4 18260543433467395388", "13782708 43 18113609071686272752", "14344974 204 18197776807158346055", "14444916 359 18272655632248020982", "14675020 138 14045745911853541132", "14849402 71 17558542758196924377", "16993089 31 18409730630148718046", "1754911 235 13045944591132525442", "20105231 36 18413390917812399502", "21130935 74 17632284718792115550", "21150785 3 15213301911645846632", "21267235 1 18413103953613841496", "21756936 100 14979957004348190957", "21781051 124 18409175420121976806", "21792965 106 11311240675789033143", "23389318 12 15430039872680168310", "23559900 14 9007053582657207863", "23576562 1 12180141894116403187", "328311 84 18412260628142440358", "4093350 32 14836413514973879478", "445580 167 14923951141645734054", "504579 68 14634868647565384615", "54076057 127 18341894147824453192", "5718773 13 17533216608565024235", "57634706 306 11530779119636070406", "58083652 198 17346300618456669113", "5937810 71 7853310743514064007", "636775 8 18113621183768711062", "70634741 139 13046243683189573161", "999808 66 18410008845097252335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57985, 10, -2 }, { 2796, 10, -2 }, { 265, 10, -2 }, { 18, 10, -1 }, { 3157, 10, -2 }, { 1, 10, 0 }, { 3, 10, -2 }, { 2407, 10, -2 }, { -312, 10, -2 }, { 2, 10, -1 }, { 53, 10, -2 }, { -7, 10, -2 }, { 26, 10, -2 }, { 487, 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 { 1216308, 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 { 327, 10, 0 } } } } }, 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 { 2, 119, 179, 196, 163, 107, 46, 164, 193, 185, 58, 172, 195, 149, 91, 157, 89, 121, 90, 189, 138, 146, 162, 190, 144, 192, 92, 177, 88, 191, 137, 194, 97, 182, 125, 186, 139, 132, 153, 86, 120, 183, 136, 159, 81, 78, 188, 116, 118, 101, 134, 100, 128, 165, 9, 87, 169, 66, 133, 173, 110, 56, 143, 176, 49, 94, 187, 152, 126, 20, 167, 84, 171, 17, 18, 135, 51, 105, 124, 52, 131, 114, 178, 45, 198, 108, 130, 166, 27, 180, 65, 6, 142, 85, 181, 155, 102, 109, 14, 55, 99, 156, 71, 154, 117, 47, 53, 111, 158, 50, 141, 170, 7, 147, 174, 59, 161, 175, 31, 127, 83, 148, 16, 112, 30, 54, 19, 104, 115, 151, 34, 77, 168, 197, 13, 41, 80, 21, 29, 150, 75, 1, 39, 36, 98, 122, 184, 106, 42, 57, 82, 61, 95, 43, 140, 28, 70, 24, 63, 76, 5, 22, 96, 40, 15, 32, 67, 73, 10, 93, 62, 35, 12, 69, 68, 3, 160, 60, 79, 33, 44, 26, 145, 23, 4, 129, 38, 113, 64, 25, 72, 8, 11, 37, 123, 74, 103, 48 } } } } }, 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 { "36", "1 -0.57", "10 0.3", "11 0.3", "12 0.41", "13 0.54", "14 0.09", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 0.16", "21 -0.15", "22 -0.14", "23 -0.15", "24 0.14", "25 0.54", "26 0.14", "27 0.3", "29 0.28", "3 -0.56", "30 0.28", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.66", "53 0.37", "6 -0.62", "7 -0.73", "8 0.37", "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 { 102, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "3 4 6 12 cation", "6 14 16 17 21 22 23 rings", "6 4 5 8 9 10 11 rings", "6 6 12 15 18 19 20 rings" } } }, count { heavy-atom 30, 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 6 } } }