PC-Compounds ::= { { id { id cid 69850765 }, 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 }, element { o, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 18, 24, 27, 11, 12, 14, 14, 17, 18, 21, 51, 29, 32, 32, 63, 64, 9, 10, 13, 34, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 43, 44, 45, 15, 16, 18, 19, 46, 19, 20, 47, 48, 49, 50, 22, 23, 25, 52, 26, 53, 25, 26, 54, 55, 28, 56, 57, 29, 58, 59, 30, 31, 60, 33, 61, 33, 62 }, order { double, single, single, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -25413, 10, -4 }, { 37097, 10, -4 }, { -34715, 10, -4 }, { -57083, 10, -4 }, { -17466, 10, -4 }, { 60362, 10, -4 }, { 62968, 10, -4 }, { -15366, 10, -4 }, { -18653, 10, -4 }, { -17402, 10, -4 }, { -32789, 10, -4 }, { -31526, 10, -4 }, { -109, 10, -3 }, { -44572, 10, -4 }, { -40938, 10, -4 }, { -5078, 10, -3 }, { -66382, 10, -4 }, { -27363, 10, -4 }, { -6377, 10, -3 }, { -80211, 10, -4 }, { -3582, 10, -4 }, { 4758, 10, -4 }, { 1748, 10, -4 }, { 23756, 10, -4 }, { 18427, 10, -4 }, { 15416, 10, -4 }, { 43069, 10, -4 }, { 57692, 10, -4 }, { 5928, 10, -3 }, { 59549, 10, -4 }, { 61027, 10, -4 }, { 61783, 10, -4 }, { 62172, 10, -4 }, { -22218, 10, -4 }, { -11454, 10, -4 }, { -17685, 10, -4 }, { -1556, 10, -3 }, { -10109, 10, -4 }, { -3433, 10, -3 }, { -40202, 10, -4 }, { -38847, 10, -4 }, { -32145, 10, -4 }, { 285, 10, -4 }, { 1171, 10, -4 }, { 6222, 10, -4 }, { -48467, 10, -4 }, { -71533, 10, -4 }, { -83336, 10, -4 }, { -80737, 10, -4 }, { -87243, 10, -4 }, { -20494, 10, -4 }, { 733, 10, -4 }, { -4068, 10, -4 }, { 24882, 10, -4 }, { 19121, 10, -4 }, { 42491, 10, -4 }, { 38019, 10, -4 }, { 62953, 10, -4 }, { 62581, 10, -4 }, { 58628, 10, -4 }, { 61277, 10, -4 }, { 63319, 10, -4 }, { 68119, 10, -4 }, { 6274, 10, -3 } }, y { { -21122, 10, -4 }, { -21599, 10, -4 }, { 12801, 10, -4 }, { 7164, 10, -4 }, { -10631, 10, -4 }, { -1572, 10, -4 }, { 14846, 10, -4 }, { 33905, 10, -4 }, { 23644, 10, -4 }, { 27539, 10, -4 }, { 18085, 10, -4 }, { 21911, 10, -4 }, { 39092, 10, -4 }, { 3016, 10, -4 }, { -1028, 10, -3 }, { -19939, 10, -4 }, { -251, 10, -3 }, { -14441, 10, -4 }, { -16063, 10, -4 }, { 201, 10, -3 }, { -1342, 10, -3 }, { -8713, 10, -4 }, { -20874, 10, -4 }, { -18918, 10, -4 }, { -11462, 10, -4 }, { -23624, 10, -4 }, { -23069, 10, -4 }, { -18793, 10, -4 }, { -4277, 10, -4 }, { 5372, 10, -4 }, { 18649, 10, -4 }, { 11443, 10, -4 }, { 21828, 10, -4 }, { 42426, 10, -4 }, { 15364, 10, -4 }, { 28217, 10, -4 }, { 34935, 10, -4 }, { 19473, 10, -4 }, { 10225, 10, -4 }, { 25937, 10, -4 }, { 30076, 10, -4 }, { 16634, 10, -4 }, { 4381, 10, -3 }, { 46566, 10, -4 }, { 30987, 10, -4 }, { -30513, 10, -4 }, { -23507, 10, -4 }, { -2072, 10, -4 }, { 1293, 10, -3 }, { -1274, 10, -4 }, { -5225, 10, -4 }, { -2884, 10, -4 }, { -24906, 10, -4 }, { -7761, 10, -4 }, { -29703, 10, -4 }, { -33601, 10, -4 }, { -16902, 10, -4 }, { -24861, 10, -4 }, { -20701, 10, -4 }, { 2791, 10, -4 }, { 26505, 10, -4 }, { 32169, 10, -4 }, { 2321, 10, -3 }, { 7221, 10, -4 } }, z { { -14675, 10, -4 }, { 326, 10, -3 }, { -1515, 10, -4 }, { 3259, 10, -4 }, { 4752, 10, -4 }, { 7994, 10, -4 }, { 25067, 10, -4 }, { -5836, 10, -4 }, { -16729, 10, -4 }, { 7946, 10, -4 }, { -15088, 10, -4 }, { 9527, 10, -4 }, { -7379, 10, -4 }, { 257, 10, -4 }, { -1163, 10, -4 }, { 61, 10, -3 }, { 4911, 10, -4 }, { -4403, 10, -4 }, { 3707, 10, -4 }, { 8227, 10, -4 }, { 4377, 10, -4 }, { 14517, 10, -4 }, { -6141, 10, -4 }, { 3628, 10, -4 }, { 14144, 10, -4 }, { -6515, 10, -4 }, { -9615, 10, -4 }, { -903, 10, -3 }, { -5208, 10, -4 }, { -15148, 10, -4 }, { -11293, 10, -4 }, { 1136, 10, -3 }, { 2195, 10, -4 }, { -6833, 10, -4 }, { -16308, 10, -4 }, { -26645, 10, -4 }, { 15828, 10, -4 }, { 9395, 10, -4 }, { -22584, 10, -4 }, { -17027, 10, -4 }, { 9784, 10, -4 }, { 19123, 10, -4 }, { -17165, 10, -4 }, { 298, 10, -4 }, { -647, 10, -3 }, { -369, 10, -4 }, { 5118, 10, -4 }, { 17891, 10, -4 }, { 8847, 10, -4 }, { 508, 10, -4 }, { 12828, 10, -4 }, { 22763, 10, -4 }, { -14307, 10, -4 }, { 22064, 10, -4 }, { -14717, 10, -4 }, { -12592, 10, -4 }, { -1717, 10, -3 }, { -155, 10, -3 }, { -18656, 10, -4 }, { -25643, 10, -4 }, { -18785, 10, -4 }, { 5277, 10, -4 }, { 27526, 10, -4 }, { 31725, 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 "0429D68D00000001" }, { 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 { 1189304, 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 { 60898, 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 { "10290309 65 18262230011727932899", "10838868 160 18127965511655490312", "11991303 11 17060335244943069758", "12664476 115 18410857638520749470", "13561361 72 18334289839285875332", "14394314 77 18337401461097532581", "14415361 192 17022890255456888429", "15001296 14 17969503899817659540", "15183329 4 17060347335634287338", "15276724 80 18340491075463798199", "15351334 14 16199283538814550960", "15419008 145 18262507093358502626", "15961568 22 18407761439109048452", "15968369 153 18343015627561049328", "18393751 57 18341057337502441839", "19611394 137 17970644089033321395", "21792965 2 17391914047355072651", "34797466 226 18130795529477192790", "3552219 110 18059308599702017913", "3918712 181 18335701689335648340", "44317340 157 18202563965147722886", "469060 322 16878229662500065589", "497634 4 18059300855258882105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64248, 10, -2 }, { 1998, 10, -2 }, { 396, 10, -2 }, { 149, 10, -2 }, { 64, 10, -1 }, { 269, 10, -2 }, { 23, 10, -2 }, { 82, 10, -2 }, { 274, 10, -2 }, { 53, 10, -2 }, { -93, 10, -2 }, { 165, 10, -2 }, { 47, 10, -2 }, { 102, 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 { 137412, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 38, 84, 77, 83, 51, 20, 22, 2, 46, 32, 53, 19, 4, 55, 81, 44, 24, 42, 73, 5, 62, 43, 66, 47, 12, 30, 8, 74, 36, 45, 37, 48, 63, 26, 60, 9, 69, 71, 25, 52, 57, 21, 54, 76, 86, 18, 61, 70, 64, 80, 59, 78, 35, 28, 33, 11, 56, 7, 49, 72, 27, 79, 13, 14, 85, 6, 40, 58, 41, 34, 50, 67, 3, 82, 16, 15, 29, 17, 65, 23, 75, 68, 39, 10 } } } } }, 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 { "41", "1 -0.57", "11 0.37", "12 0.37", "14 0.41", "15 0.09", "16 -0.15", "17 0.17", "18 0.54", "19 -0.15", "2 -0.36", "20 0.14", "21 0.12", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "28 0.14", "29 0.17", "3 -0.84", "30 -0.15", "31 -0.15", "32 0.41", "33 -0.15", "4 -0.62", "46 0.15", "47 0.15", "5 -0.55", "51 0.37", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "64 0.4", "7 -0.9" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "6 21 22 23 24 25 26 rings", "6 3 8 9 10 11 12 rings", "6 4 14 15 16 17 19 rings", "6 6 29 30 31 32 33 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 42 } } }