PC-Compounds ::= { { id { id cid 69979205 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 12, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37 }, aid2 { 27, 11, 13, 45, 16, 21, 47, 11, 15, 17, 27, 49, 16, 23, 34, 38, 38, 61, 62, 38, 63, 64, 11, 16, 39, 40, 14, 17, 41, 42, 15, 20, 18, 25, 24, 43, 44, 22, 28, 20, 26, 27, 46, 23, 30, 29, 33, 32, 26, 48, 31, 50, 51, 35, 52, 31, 53, 34, 54, 55, 36, 56, 37, 57, 36, 37, 58, 59, 60 }, order { double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -47075, 10, -4 }, { -833, 10, -4 }, { 36365, 10, -4 }, { 8234, 10, -4 }, { -50512, 10, -4 }, { 42298, 10, -4 }, { 73293, 10, -4 }, { 59756, 10, -4 }, { 77167, 10, -4 }, { 21786, 10, -4 }, { 9952, 10, -4 }, { -63316, 10, -4 }, { -10132, 10, -4 }, { -56989, 10, -4 }, { -4237, 10, -4 }, { 33643, 10, -4 }, { -63668, 10, -4 }, { -43964, 10, -4 }, { -29652, 10, -4 }, { -22806, 10, -4 }, { 47518, 10, -4 }, { -38559, 10, -4 }, { 5103, 10, -3 }, { -1126, 10, -3 }, { -64576, 10, -4 }, { -24, 10, -1 }, { -43191, 10, -4 }, { -36184, 10, -4 }, { -46337, 10, -4 }, { 5462, 10, -3 }, { -5926, 10, -3 }, { 62267, 10, -4 }, { -25533, 10, -4 }, { 65776, 10, -4 }, { -23262, 10, -4 }, { 69548, 10, -4 }, { -17946, 10, -4 }, { 70041, 10, -4 }, { 19183, 10, -4 }, { 25106, 10, -4 }, { -73705, 10, -4 }, { -59022, 10, -4 }, { -68811, 10, -4 }, { -69194, 10, -4 }, { -1808, 10, -4 }, { -26708, 10, -4 }, { 31101, 10, -4 }, { -6957, 10, -4 }, { -469, 10, -2 }, { -74664, 10, -4 }, { -29425, 10, -4 }, { -39594, 10, -4 }, { -42386, 10, -4 }, { 51603, 10, -4 }, { -65171, 10, -4 }, { 65279, 10, -4 }, { -21173, 10, -4 }, { -17326, 10, -4 }, { 78261, 10, -4 }, { -788, 10, -3 }, { 53516, 10, -4 }, { 58092, 10, -4 }, { 85056, 10, -4 }, { 74764, 10, -4 } }, y { { -20454, 10, -4 }, { -18132, 10, -4 }, { -4873, 10, -4 }, { -35386, 10, -4 }, { -12487, 10, -4 }, { -23539, 10, -4 }, { 21706, 10, -4 }, { 28417, 10, -4 }, { 41441, 10, -4 }, { -24957, 10, -4 }, { -26447, 10, -4 }, { 7476, 10, -4 }, { -21963, 10, -4 }, { 16688, 10, -4 }, { -32746, 10, -4 }, { -18079, 10, -4 }, { -7126, 10, -4 }, { 21665, 10, -4 }, { -2356, 10, -3 }, { -17068, 10, -4 }, { -1594, 10, -4 }, { 30353, 10, -4 }, { -1341, 10, -3 }, { -39149, 10, -4 }, { 20228, 10, -4 }, { -34406, 10, -4 }, { -18806, 10, -4 }, { 18207, 10, -4 }, { 33809, 10, -4 }, { 10331, 10, -4 }, { 28773, 10, -4 }, { -13521, 10, -4 }, { 35328, 10, -4 }, { 10039, 10, -4 }, { 23244, 10, -4 }, { -1664, 10, -4 }, { 31788, 10, -4 }, { 29875, 10, -4 }, { -19583, 10, -4 }, { -34923, 10, -4 }, { 10761, 10, -4 }, { 8201, 10, -4 }, { -13209, 10, -4 }, { -814, 10, -3 }, { -10499, 10, -4 }, { -8446, 10, -4 }, { 1385, 10, -4 }, { -47591, 10, -4 }, { -11872, 10, -4 }, { 16406, 10, -4 }, { -3942, 10, -3 }, { 11492, 10, -4 }, { 40472, 10, -4 }, { 19363, 10, -4 }, { 31527, 10, -4 }, { -22564, 10, -4 }, { 42017, 10, -4 }, { 2046, 10, -3 }, { -1688, 10, -4 }, { 35694, 10, -4 }, { 20427, 10, -4 }, { 35377, 10, -4 }, { 43889, 10, -4 }, { 47848, 10, -4 } }, z { { 24269, 10, -4 }, { -13941, 10, -4 }, { -17053, 10, -4 }, { -3261, 10, -4 }, { 2757, 10, -4 }, { -6548, 10, -4 }, { 1905, 10, -4 }, { 20688, 10, -4 }, { 1376, 10, -3 }, { -21415, 10, -4 }, { -12739, 10, -4 }, { 96, 10, -2 }, { -4619, 10, -4 }, { -364, 10, -4 }, { 1919, 10, -4 }, { -14793, 10, -4 }, { 4998, 10, -4 }, { 1317, 10, -4 }, { 8886, 10, -4 }, { -144, 10, -3 }, { -978, 10, -3 }, { -846, 10, -3 }, { -3313, 10, -4 }, { 12269, 10, -4 }, { -11525, 10, -4 }, { 15632, 10, -4 }, { 12735, 10, -4 }, { 12487, 10, -4 }, { -1963, 10, -3 }, { -8349, 10, -4 }, { -21139, 10, -4 }, { 5122, 10, -4 }, { -6779, 10, -4 }, { 85, 10, -4 }, { 13996, 10, -4 }, { 671, 10, -3 }, { 4381, 10, -4 }, { 11632, 10, -4 }, { -30624, 10, -4 }, { -24594, 10, -4 }, { 11095, 10, -4 }, { 19619, 10, -4 }, { 12522, 10, -4 }, { -4408, 10, -4 }, { -20506, 10, -4 }, { -6717, 10, -4 }, { -23005, 10, -4 }, { 17562, 10, -4 }, { -6701, 10, -4 }, { -12859, 10, -4 }, { 23617, 10, -4 }, { 20285, 10, -4 }, { -2727, 10, -3 }, { -13545, 10, -4 }, { -29825, 10, -4 }, { 10314, 10, -4 }, { -14171, 10, -4 }, { 22656, 10, -4 }, { 13224, 10, -4 }, { 5555, 10, -4 }, { 20525, 10, -4 }, { 27876, 10, -4 }, { 7875, 10, -4 }, { 21244, 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 "042BCC4500000004" }, { 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 { 944983, 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 { 76422, 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 { "10554248 39 16630253502801868894", "11399510 152 18187930629524267594", "13111901 137 18131346380190788633", "13165054 342 18187353359437023168", "14017578 170 17342651494071911301", "14040221 97 18268999850838631348", "14428016 30 18411980286583532284", "14739800 52 18189617142252415355", "15160629 35 17822833356017897283", "15274700 208 16701165547905942248", "15347590 135 17750537190233860827", "15781502 593 18339914949115553512", "15968369 153 18343310270469419629", "17686467 74 18339364184390727195", "21133410 221 18198613535253233185", "21458453 9 18411983563860246600", "21792965 158 18263076622890896713", "23516275 100 18341895212111789540", "354706 109 18116417155665064980", "3918712 181 18337103463386291729", "437795 96 18269554004324088096", "44575985 191 18194148363911654756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7363, 10, -1 }, { 2189, 10, -2 }, { 623, 10, -2 }, { 193, 10, -2 }, { 2743, 10, -2 }, { 82, 10, -2 }, { -13, 10, -2 }, { 2049, 10, -2 }, { 357, 10, -2 }, { -6, 10, -1 }, { 91, 10, -2 }, { -47, 10, -2 }, { 2, 10, -1 }, { 676, 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 { 1650191, 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 { 3874, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 60, 93, 21, 30, 88, 68, 79, 64, 71, 95, 69, 40, 18, 78, 20, 73, 54, 82, 65, 35, 49, 3, 58, 89, 94, 25, 50, 28, 22, 48, 74, 9, 81, 87, 57, 92, 44, 59, 63, 16, 36, 84, 47, 66, 62, 75, 34, 1, 14, 32, 8, 85, 23, 76, 52, 72, 45, 5, 10, 91, 56, 31, 83, 46, 29, 55, 38, 42, 33, 15, 67, 37, 7, 26, 90, 27, 24, 51, 2, 19, 11, 53, 86, 80, 43, 17, 41, 70, 6, 77, 61, 39, 12, 13 } } } } }, 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 { "56", "1 -0.57", "10 0.36", "11 0.01", "12 0.14", "13 -0.15", "14 -0.14", "15 0.23", "16 0.01", "17 0.3", "19 0.09", "2 0.03", "20 -0.15", "21 -0.15", "23 0.23", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 -0.15", "29 -0.15", "3 0.03", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.18", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.55", "4 -0.57", "45 0.27", "46 0.15", "47 0.27", "48 0.15", "49 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.4", "62 0.4", "63 0.4", "64 0.4", "7 -0.63", "8 -0.85", "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 { 8, 10, 0 } }, { 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 1 acceptor", "1 2 donor", "1 3 donor", "1 5 donor", "1 8 donor", "1 9 donor", "3 2 4 11 cation", "3 3 6 16 cation", "4 7 8 9 38 cation", "5 2 4 11 13 15 rings", "5 3 6 16 21 23 rings", "6 13 15 19 20 24 26 rings", "6 14 18 22 25 29 31 rings", "6 18 22 28 33 35 37 rings", "6 21 23 30 32 34 36 rings" } } }, count { heavy-atom 38, 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 62 } } }