PC-Compounds ::= { { id { id cid 69383525 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { f, f, f, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 39, 39, 39, 18, 20, 26, 27, 13, 15, 18, 17, 26, 50, 20, 21, 53, 24, 27, 60, 33, 76, 77, 14, 20, 40, 16, 41, 42, 16, 43, 44, 45, 46, 18, 19, 47, 22, 23, 48, 25, 27, 49, 29, 51, 52, 54, 55, 56, 26, 30, 57, 28, 58, 59, 31, 61, 62, 65, 66, 67, 32, 63, 64, 33, 68, 69, 34, 35, 70, 71, 36, 72, 37, 73, 38, 74, 38, 75, 39 }, order { single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 20, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 19, bottom 18, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 22, bottom 23, below 48, parity any, type tetrahedral }, tetrahedral { center 21, above 10, top 25, bottom 27, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 11, top 26, bottom 30, below 57, parity clockwise, type tetrahedral } }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 67505, 10, -4 }, { 71244, 10, -4 }, { 73656, 10, -4 }, { -37298, 10, -4 }, { -22709, 10, -4 }, { -17348, 10, -4 }, { 178, 10, -4 }, { -39867, 10, -4 }, { -22373, 10, -4 }, { -15087, 10, -4 }, { 2724, 10, -4 }, { 46521, 10, -4 }, { -39069, 10, -4 }, { -43169, 10, -4 }, { -44323, 10, -4 }, { -51133, 10, -4 }, { -3676, 10, -3 }, { -38517, 10, -4 }, { -44407, 10, -4 }, { -24774, 10, -4 }, { -645, 10, -4 }, { -59558, 10, -4 }, { -41912, 10, -4 }, { 79, 10, -3 }, { 5159, 10, -4 }, { -13781, 10, -4 }, { 1259, 10, -4 }, { 20235, 10, -4 }, { -67408, 10, -4 }, { 10173, 10, -4 }, { 26099, 10, -4 }, { 24611, 10, -4 }, { 41096, 10, -4 }, { 31863, 10, -4 }, { 30726, 10, -4 }, { 45231, 10, -4 }, { 44094, 10, -4 }, { 51346, 10, -4 }, { 65629, 10, -4 }, { -45979, 10, -4 }, { -34539, 10, -4 }, { -49124, 10, -4 }, { -35481, 10, -4 }, { -51195, 10, -4 }, { -61495, 10, -4 }, { -5129, 10, -3 }, { -39602, 10, -4 }, { -40717, 10, -4 }, { 3861, 10, -4 }, { -18431, 10, -4 }, { -63572, 10, -4 }, { -61389, 10, -4 }, { -18301, 10, -4 }, { -31212, 10, -4 }, { -4611, 10, -3 }, { -46293, 10, -4 }, { 2215, 10, -4 }, { 314, 10, -3 }, { 401, 10, -4 }, { 3302, 10, -4 }, { 22266, 10, -4 }, { 25219, 10, -4 }, { 8768, 10, -4 }, { 7779, 10, -4 }, { -63085, 10, -4 }, { -67811, 10, -4 }, { -77744, 10, -4 }, { 20958, 10, -4 }, { 24268, 10, -4 }, { 42989, 10, -4 }, { 46287, 10, -4 }, { 27241, 10, -4 }, { 25171, 10, -4 }, { 50701, 10, -4 }, { 4877, 10, -3 }, { 41958, 10, -4 }, { 56407, 10, -4 } }, y { { 1091, 10, -3 }, { 6131, 10, -4 }, { 26525, 10, -4 }, { -2993, 10, -4 }, { -33079, 10, -4 }, { 20898, 10, -4 }, { -6653, 10, -4 }, { -8011, 10, -4 }, { 17481, 10, -4 }, { -21443, 10, -4 }, { 2819, 10, -4 }, { -58243, 10, -4 }, { -22531, 10, -4 }, { -28585, 10, -4 }, { -4763, 10, -4 }, { -17489, 10, -4 }, { 15593, 10, -4 }, { 817, 10, -4 }, { 24498, 10, -4 }, { -26196, 10, -4 }, { -21038, 10, -4 }, { 21707, 10, -4 }, { 39236, 10, -4 }, { 16735, 10, -4 }, { -32834, 10, -4 }, { 191, 10, -2 }, { -7772, 10, -4 }, { -34091, 10, -4 }, { 30539, 10, -4 }, { 25901, 10, -4 }, { -45769, 10, -4 }, { 23212, 10, -4 }, { -47202, 10, -4 }, { 13879, 10, -4 }, { 30045, 10, -4 }, { 1138, 10, -3 }, { 27549, 10, -4 }, { 18216, 10, -4 }, { 15521, 10, -4 }, { -25341, 10, -4 }, { -31268, 10, -4 }, { -37678, 10, -4 }, { -2419, 10, -4 }, { 3732, 10, -4 }, { -1774, 10, -3 }, { -18355, 10, -4 }, { 17835, 10, -4 }, { 22823, 10, -4 }, { -20555, 10, -4 }, { 16045, 10, -4 }, { 22968, 10, -4 }, { 11271, 10, -4 }, { -16287, 10, -4 }, { 41523, 10, -4 }, { 45892, 10, -4 }, { 41899, 10, -4 }, { 17792, 10, -4 }, { -32032, 10, -4 }, { -42111, 10, -4 }, { 801, 10, -4 }, { -35556, 10, -4 }, { -24789, 10, -4 }, { 24867, 10, -4 }, { 36387, 10, -4 }, { 30299, 10, -4 }, { 40919, 10, -4 }, { 26986, 10, -4 }, { -5505, 10, -3 }, { -44171, 10, -4 }, { -49016, 10, -4 }, { -37969, 10, -4 }, { 8505, 10, -4 }, { 37321, 10, -4 }, { 4072, 10, -4 }, { 32914, 10, -4 }, { -66943, 10, -4 }, { -59399, 10, -4 } }, z { { -14761, 10, -4 }, { 6118, 10, -4 }, { -1024, 10, -4 }, { -17447, 10, -4 }, { -1102, 10, -3 }, { 18608, 10, -4 }, { -14044, 10, -4 }, { 4889, 10, -4 }, { -3805, 10, -4 }, { 7663, 10, -4 }, { 7049, 10, -4 }, { -13284, 10, -4 }, { 2978, 10, -4 }, { 16424, 10, -4 }, { 18382, 10, -4 }, { 23157, 10, -4 }, { -2299, 10, -4 }, { -5753, 10, -4 }, { -11968, 10, -4 }, { -1043, 10, -4 }, { 5378, 10, -4 }, { -11885, 10, -4 }, { -8594, 10, -4 }, { 3183, 10, -4 }, { -2252, 10, -4 }, { 6976, 10, -4 }, { -1851, 10, -4 }, { -26, 10, -4 }, { -21478, 10, -4 }, { 10846, 10, -4 }, { -7989, 10, -4 }, { 7497, 10, -4 }, { -5455, 10, -4 }, { 14904, 10, -4 }, { -3014, 10, -4 }, { 11803, 10, -4 }, { -6115, 10, -4 }, { 1293, 10, -4 }, { -2042, 10, -4 }, { -5051, 10, -4 }, { 22623, 10, -4 }, { 15119, 10, -4 }, { 24395, 10, -4 }, { 18463, 10, -4 }, { 19567, 10, -4 }, { 34056, 10, -4 }, { 7992, 10, -4 }, { -22185, 10, -4 }, { 15362, 10, -4 }, { -1306, 10, -3 }, { -1753, 10, -4 }, { -14695, 10, -4 }, { 158, 10, -2 }, { -8158, 10, -4 }, { -16198, 10, -4 }, { 1088, 10, -4 }, { -7631, 10, -4 }, { -12999, 10, -4 }, { 1178, 10, -4 }, { 16992, 10, -4 }, { 10653, 10, -4 }, { -3015, 10, -4 }, { 21694, 10, -4 }, { 8637, 10, -4 }, { -3153, 10, -3 }, { -18055, 10, -4 }, { -22177, 10, -4 }, { -5186, 10, -4 }, { -1869, 10, -3 }, { 5182, 10, -4 }, { -8241, 10, -4 }, { 23142, 10, -4 }, { -8871, 10, -4 }, { 17694, 10, -4 }, { -14328, 10, -4 }, { -10572, 10, -4 }, { -11095, 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 "0422B56500000008" }, { 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 { 912866, 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 { 65973, 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 18412833494674701526", "11135926 11 18342741788936029537", "11285246 1 17194572609538704398", "11513181 2 18272355456608871415", "11578080 2 18187081715978075463", "12522641 33 18188196617334179061", "13540713 4 18261682476390778347", "14040221 97 18261402164775023340", "14415360 78 17827631457922646117", "15021287 119 17459465727264190108", "15183329 4 18338232803788525520", "15276724 80 18048319143316395276", "15439362 3 18193270784905305605", "15781502 409 18114471162329577762", "17627616 140 18411700963697004474", "20609170 92 18335140869036477277", "20771845 165 18043807589836880453", "21057603 95 17766566755069277481", "21792965 270 18261686874405673337", "23559900 14 18197487433498458946", "25223398 141 18261956374285952149", "3298306 158 18342170089833181836", "3383291 50 18270966881509043018", "5085150 59 18341601660514263098", "5265222 85 18192999442257248996" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7324, 10, -1 }, { 159, 10, -1 }, { 691, 10, -2 }, { 168, 10, -2 }, { 1263, 10, -2 }, { 788, 10, -2 }, { -25, 10, -2 }, { -988, 10, -2 }, { 354, 10, -2 }, { 512, 10, -2 }, { 235, 10, -2 }, { -201, 10, -2 }, { 5, 10, -2 }, { 497, 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 { 1519615, 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 { 4179, 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 { 8, 65, 7, 49, 32, 47, 51, 26, 16, 28, 53, 44, 48, 39, 43, 6, 10, 27, 56, 30, 66, 68, 50, 19, 21, 2, 63, 52, 67, 62, 61, 54, 36, 55, 25, 22, 45, 37, 38, 4, 60, 41, 23, 14, 46, 1, 42, 31, 57, 20, 64, 58, 59, 12, 24, 29, 13, 35, 40, 3, 5, 33, 34, 15, 18, 9, 11, 17 } } } } }, 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 { "39", "1 -0.34", "10 -0.73", "11 -0.73", "12 -0.99", "13 0.36", "15 0.3", "17 0.36", "18 0.57", "2 -0.34", "20 0.57", "21 0.36", "24 0.36", "26 0.57", "27 0.57", "3 -0.34", "30 0.14", "32 -0.14", "33 0.27", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.14", "39 1.16", "4 -0.57", "5 -0.57", "50 0.37", "53 0.37", "6 -0.57", "60 0.37", "7 -0.57", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.36", "77 0.36", "8 -0.66", "9 -0.73" } }, { 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 { 108, 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 { "13", "1 10 donor", "1 11 donor", "1 12 cation", "1 12 donor", "1 23 hydrophobe", "1 29 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 8 13 14 15 16 rings", "6 32 34 35 36 37 38 rings" } } }, count { heavy-atom 39, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 54 } } }