PC-Compounds ::= { { id { id cid 53393840 }, 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 }, element { s, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 22, 23, 16, 25, 28, 24, 9, 11, 16, 20, 23, 23, 24, 46, 9, 10, 12, 13, 29, 30, 11, 14, 15, 31, 32, 33, 34, 35, 36, 17, 37, 18, 38, 19, 18, 20, 39, 21, 40, 41, 22, 42, 43, 44, 45, 25, 26, 27, 47, 28, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 27021, 10, -4 }, { -4689, 10, -3 }, { 69047, 10, -4 }, { 39606, 10, -4 }, { -46153, 10, -4 }, { 17915, 10, -4 }, { 41865, 10, -4 }, { -42053, 10, -4 }, { -52853, 10, -4 }, { -29605, 10, -4 }, { -32392, 10, -4 }, { -41028, 10, -4 }, { -44975, 10, -4 }, { -16639, 10, -4 }, { -22255, 10, -4 }, { -52405, 10, -4 }, { -641, 10, -3 }, { -9207, 10, -4 }, { -67315, 10, -4 }, { 7068, 10, -4 }, { -72853, 10, -4 }, { 10012, 10, -4 }, { 28951, 10, -4 }, { 46566, 10, -4 }, { 61318, 10, -4 }, { 69152, 10, -4 }, { 82557, 10, -4 }, { 81958, 10, -4 }, { -60564, 10, -4 }, { -57902, 10, -4 }, { -33113, 10, -4 }, { -3875, 10, -3 }, { -50438, 10, -4 }, { -45545, 10, -4 }, { -3716, 10, -3 }, { -54508, 10, -4 }, { -14791, 10, -4 }, { -24036, 10, -4 }, { -1314, 10, -4 }, { -72126, 10, -4 }, { -69348, 10, -4 }, { -68305, 10, -4 }, { -83654, 10, -4 }, { -7117, 10, -3 }, { 3427, 10, -4 }, { 48897, 10, -4 }, { 65689, 10, -4 }, { 91532, 10, -4 }, { 89417, 10, -4 } }, y { { 26621, 10, -4 }, { -28426, 10, -4 }, { 2164, 10, -4 }, { -16944, 10, -4 }, { -5708, 10, -4 }, { 3176, 10, -4 }, { 5769, 10, -4 }, { 17879, 10, -4 }, { 6817, 10, -4 }, { 10295, 10, -4 }, { -3109, 10, -4 }, { 23251, 10, -4 }, { 29295, 10, -4 }, { 15227, 10, -4 }, { -11804, 10, -4 }, { -17962, 10, -4 }, { 6551, 10, -4 }, { -6874, 10, -4 }, { -1795, 10, -3 }, { 11408, 10, -4 }, { -31826, 10, -4 }, { 24455, 10, -4 }, { 10128, 10, -4 }, { -7148, 10, -4 }, { -8729, 10, -4 }, { -19618, 10, -4 }, { -15127, 10, -4 }, { -1813, 10, -4 }, { 9167, 10, -4 }, { 5049, 10, -4 }, { 30777, 10, -4 }, { 15249, 10, -4 }, { 27929, 10, -4 }, { 25674, 10, -4 }, { 36972, 10, -4 }, { 34148, 10, -4 }, { 25649, 10, -4 }, { -22242, 10, -4 }, { -13722, 10, -4 }, { -10993, 10, -4 }, { -14725, 10, -4 }, { -39049, 10, -4 }, { -3188, 10, -3 }, { -35353, 10, -4 }, { 32694, 10, -4 }, { 12918, 10, -4 }, { -29568, 10, -4 }, { -20873, 10, -4 }, { 5816, 10, -4 } }, z { { 7746, 10, -4 }, { 483, 10, -3 }, { 193, 10, -4 }, { -3825, 10, -4 }, { -529, 10, -4 }, { 1772, 10, -4 }, { 2072, 10, -4 }, { -5638, 10, -4 }, { -4635, 10, -4 }, { -1711, 10, -4 }, { 1105, 10, -4 }, { -19957, 10, -4 }, { 416, 10, -3 }, { -776, 10, -4 }, { 4903, 10, -4 }, { 1412, 10, -4 }, { 3036, 10, -4 }, { 5856, 10, -4 }, { -1019, 10, -4 }, { 4086, 10, -4 }, { 1053, 10, -4 }, { 7445, 10, -4 }, { 3414, 10, -4 }, { -1376, 10, -4 }, { -2311, 10, -4 }, { -5357, 10, -4 }, { -4679, 10, -4 }, { -127, 10, -3 }, { 2796, 10, -4 }, { -14202, 10, -4 }, { -20866, 10, -4 }, { -27098, 10, -4 }, { -23063, 10, -4 }, { 14494, 10, -4 }, { 3829, 10, -4 }, { 1784, 10, -4 }, { -3199, 10, -4 }, { 7174, 10, -4 }, { 8889, 10, -4 }, { 5929, 10, -4 }, { -11279, 10, -4 }, { -5814, 10, -4 }, { -741, 10, -4 }, { 11287, 10, -4 }, { 9828, 10, -4 }, { 3786, 10, -4 }, { -7767, 10, -4 }, { -6454, 10, -4 }, { 413, 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 "032EB9B000000001" }, { 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 { 681101, 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 { 5083, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18190460459935702389", "10411042 1 18337955722879785169", "10670039 82 17458058253347845717", "10835480 77 18411414017322543752", "11315181 36 18413390916799387200", "11497681 19 18267020746750114319", "11524674 6 16917069988414748343", "11578080 2 16879610589576812551", "12516196 113 18202561757814003728", "12645989 146 18269273624827801399", "12954195 1 18409164399172221337", "13540713 4 18340188787271562001", "13668630 136 18272091582935289598", "13673619 4 18410858793292049265", "13685833 64 18343866628154222210", "13690498 29 18334571352399761695", "13782708 43 18410572919999574723", "14178184 131 17988639765443081279", "14294032 229 17314497155568314533", "14347332 77 18410289238116542675", "14790565 3 17402898821821666193", "15082195 135 17751649981499478372", "15183329 4 17822289059613447584", "15198563 99 17749653166042187901", "15419008 91 18267845269266890640", "18603816 31 17274252972570580559", "18608769 82 18411136961007077755", "18643901 69 18333450954826144607", "18681886 176 18409443705116633680", "2026 5 18343585127129185606", "21033650 10 17386283199460285525", "21049683 271 18341334487689789088", "21150785 3 16950281823267427686", "21267235 1 18409731794063314211", "21623969 137 17847065467545268422", "21682296 61 18341335573862106715", "21756936 100 15792018822707063005", "22393880 68 18261382339332565777", "23081809 10 16515676707301030720", "23198884 109 16877947113892527384", "23522609 53 18052574133067568129", "23559900 14 18341604924209905816", "23576562 1 17894348895398257205", "24771750 20 18194971970876988684", "255183 451 18335701705903392981", "3004659 81 18260829285574677040", "312425 54 13110966422632135492", "335352 9 18411133598717715133", "3383291 50 18411134770690282594", "3411729 13 9511469914194496360", "4046055 25 18115028494560272940", "4073 2 18187089473095252682", "4098825 35 18259987085116020124", "439807 62 18409171042721970974", "465052 167 18059859476375853268", "5104073 3 18201998845919430201", "5718773 13 18341612663165849455", "57527295 17 17967808306388762593", "59682541 35 18060127749219221354", "636775 8 18409738382427686374", "6691757 9 14836116668008737325", "999808 66 18411704296274998143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54753, 10, -2 }, { 228, 10, -1 }, { 333, 10, -2 }, { 9, 10, -1 }, { 3125, 10, -2 }, { 1, 10, -1 }, { 27, 10, -2 }, { 1725, 10, -2 }, { 377, 10, -2 }, { -497, 10, -2 }, { -15, 10, -2 }, { -54, 10, -2 }, { -44, 10, -2 }, { 215, 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 { 1184698, 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 { 3056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 28, 39, 53, 41, 44, 33, 50, 42, 27, 58, 20, 23, 24, 48, 49, 64, 9, 14, 29, 16, 66, 38, 47, 22, 15, 6, 57, 35, 26, 56, 67, 37, 46, 32, 30, 12, 13, 52, 59, 34, 51, 60, 21, 45, 31, 65, 62, 69, 11, 63, 55, 68, 5, 36, 43, 25, 8, 40, 54, 17, 2, 10, 4, 19, 3, 18, 7 } } } } }, 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 -0.08", "10 -0.14", "11 0.12", "14 -0.15", "15 -0.15", "16 0.57", "17 0.05", "18 -0.15", "19 0.06", "2 -0.57", "20 0.17", "22 -0.11", "23 0.44", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "6 -0.57", "7 -0.49", "8 0.14", "9 0.3" } }, { 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 { 66, 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 { "10", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 8 12 13 hydrophobe", "5 1 6 20 22 23 rings", "5 3 25 26 27 28 rings", "5 5 8 9 10 11 rings", "6 10 11 14 15 17 18 rings" } } }, count { heavy-atom 28, 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 3 } } }