PC-Compounds ::= { { id { id cid 60193907 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 16, 22, 57, 25, 29, 32, 10, 11, 16, 12, 15, 25, 14, 19, 42, 25, 30, 56, 10, 11, 12, 13, 34, 35, 36, 37, 38, 39, 14, 17, 15, 22, 40, 18, 19, 26, 20, 21, 41, 27, 23, 43, 44, 24, 45, 46, 47, 48, 24, 49, 50, 51, 52, 28, 53, 29, 54, 29, 55, 31, 58, 59, 33, 60, 61, 62, 63, 64, 65, 66, 67 }, order { 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, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 22, bottom 14, below 40, parity counterclockwise, 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 }, conformers { { x { { -38565, 10, -4 }, { 41412, 10, -4 }, { 30351, 10, -4 }, { -29577, 10, -4 }, { -17597, 10, -4 }, { 24393, 10, -4 }, { 11253, 10, -4 }, { 41715, 10, -4 }, { 299, 10, -4 }, { -11197, 10, -4 }, { -6273, 10, -4 }, { 13945, 10, -4 }, { 1005, 10, -4 }, { 13296, 10, -4 }, { 2659, 10, -3 }, { -30135, 10, -4 }, { -9017, 10, -4 }, { -3303, 10, -3 }, { -2238, 10, -4 }, { -29575, 10, -4 }, { -47952, 10, -4 }, { 35808, 10, -4 }, { -42327, 10, -4 }, { -53486, 10, -4 }, { 32022, 10, -4 }, { -23096, 10, -4 }, { -8852, 10, -4 }, { -29821, 10, -4 }, { -22786, 10, -4 }, { 50405, 10, -4 }, { 63244, 10, -4 }, { -21808, 10, -4 }, { 71594, 10, -4 }, { -16981, 10, -4 }, { -8696, 10, -4 }, { -1377, 10, -4 }, { -8595, 10, -4 }, { 16425, 10, -4 }, { 13901, 10, -4 }, { 30922, 10, -4 }, { -27497, 10, -4 }, { 18504, 10, -4 }, { -21393, 10, -4 }, { -26413, 10, -4 }, { -53271, 10, -4 }, { -4922, 10, -3 }, { 3052, 10, -3 }, { 44076, 10, -4 }, { -42489, 10, -4 }, { -43162, 10, -4 }, { -55242, 10, -4 }, { -62886, 10, -4 }, { -28864, 10, -4 }, { -2825, 10, -4 }, { -40676, 10, -4 }, { 43721, 10, -4 }, { 47283, 10, -4 }, { 45038, 10, -4 }, { 52703, 10, -4 }, { 69222, 10, -4 }, { 60875, 10, -4 }, { -16363, 10, -4 }, { -15211, 10, -4 }, { -28801, 10, -4 }, { 66337, 10, -4 }, { 74068, 10, -4 }, { 80969, 10, -4 } }, y { { -20821, 10, -4 }, { 26058, 10, -4 }, { -28798, 10, -4 }, { 54006, 10, -4 }, { -15629, 10, -4 }, { -6476, 10, -4 }, { 27744, 10, -4 }, { -12899, 10, -4 }, { -5355, 10, -4 }, { -8884, 10, -4 }, { -14733, 10, -4 }, { -10014, 10, -4 }, { 9478, 10, -4 }, { 14837, 10, -4 }, { 8057, 10, -4 }, { -2096, 10, -3 }, { 19154, 10, -4 }, { -27078, 10, -4 }, { 30638, 10, -4 }, { -42012, 10, -4 }, { -26168, 10, -4 }, { 14195, 10, -4 }, { -49273, 10, -4 }, { -39911, 10, -4 }, { -16909, 10, -4 }, { 19594, 10, -4 }, { 42486, 10, -4 }, { 31382, 10, -4 }, { 42655, 10, -4 }, { -22354, 10, -4 }, { -24907, 10, -4 }, { 65216, 10, -4 }, { -12319, 10, -4 }, { -589, 10, -4 }, { -15824, 10, -4 }, { -24395, 10, -4 }, { -10186, 10, -4 }, { -4963, 10, -4 }, { -20777, 10, -4 }, { 938, 10, -3 }, { -21852, 10, -4 }, { 34178, 10, -4 }, { -44286, 10, -4 }, { -45383, 10, -4 }, { -1815, 10, -3 }, { -2443, 10, -3 }, { 1656, 10, -3 }, { 7405, 10, -4 }, { -506, 10, -2 }, { -59153, 10, -4 }, { -40731, 10, -4 }, { -42026, 10, -4 }, { 1095, 10, -3 }, { 50887, 10, -4 }, { 31646, 10, -4 }, { -3133, 10, -4 }, { 29761, 10, -4 }, { -31786, 10, -4 }, { -18228, 10, -4 }, { -32385, 10, -4 }, { -29098, 10, -4 }, { 63129, 10, -4 }, { 6875, 10, -3 }, { 73355, 10, -4 }, { -488, 10, -3 }, { -7783, 10, -4 }, { -14754, 10, -4 } }, z { { -15886, 10, -4 }, { -7539, 10, -4 }, { -2275, 10, -4 }, { 7866, 10, -4 }, { -8099, 10, -4 }, { -5035, 10, -4 }, { 216, 10, -3 }, { 9764, 10, -4 }, { -9522, 10, -4 }, { -19224, 10, -4 }, { 908, 10, -4 }, { -14887, 10, -4 }, { -4855, 10, -4 }, { -1862, 10, -4 }, { -2339, 10, -4 }, { -6929, 10, -4 }, { -2309, 10, -4 }, { 6437, 10, -4 }, { 2003, 10, -4 }, { 6308, 10, -4 }, { 967, 10, -3 }, { -12853, 10, -4 }, { 10457, 10, -4 }, { 6186, 10, -4 }, { 63, 10, -3 }, { -3001, 10, -4 }, { 5455, 10, -4 }, { 436, 10, -4 }, { 4573, 10, -4 }, { 16402, 10, -4 }, { 86, 10, -2 }, { 12029, 10, -4 }, { 673, 10, -3 }, { -23355, 10, -4 }, { -2732, 10, -3 }, { 2462, 10, -4 }, { 10579, 10, -4 }, { -24303, 10, -4 }, { -16904, 10, -4 }, { 7613, 10, -4 }, { 143, 10, -2 }, { 5023, 10, -4 }, { 13226, 10, -4 }, { -3638, 10, -4 }, { 4454, 10, -4 }, { 20434, 10, -4 }, { -22152, 10, -4 }, { -15203, 10, -4 }, { 21341, 10, -4 }, { 5838, 10, -4 }, { -4602, 10, -4 }, { 11361, 10, -4 }, { -6129, 10, -4 }, { 8677, 10, -4 }, { -148, 10, -4 }, { 11398, 10, -4 }, { -14348, 10, -4 }, { 1789, 10, -3 }, { 26285, 10, -4 }, { 13936, 10, -4 }, { -1251, 10, -4 }, { 21301, 10, -4 }, { 4031, 10, -4 }, { 14212, 10, -4 }, { 662, 10, -4 }, { 1638, 10, -3 }, { 163, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C7300000001" }, { 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 { 751187, 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 { 71232, 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 { "10006869 2 18342455992878963949", "10074138 170 18122605185477533338", "1100329 8 18336821970701983284", "11456790 92 18335428993857413139", "12107183 9 18409738361385548947", "12293681 4 18410570661495857663", "12788726 201 18336558173969178438", "13140716 1 18411135831308833437", "13540713 5 18187377497955209468", "14363568 33 17619637221095126269", "14790565 3 16754946187361860589", "14849402 71 17331976421952180497", "14866123 147 18193268598835290099", "14910700 183 17401488143791192560", "14955137 171 17836946854749036167", "15081414 286 17695074692127817933", "15324884 4 17559407846683540246", "15439362 3 16828977387417599945", "15475509 84 18409732871899755763", "15878777 1 12851167694744944279", "15927050 60 17764864702189083263", "16992752 21 18337120046677079974", "18393751 57 17761776169911171128", "19301679 30 18411422773938375670", "19302320 297 18053696774507341323", "19319366 153 17686061999952030780", "21033648 29 16772974570004978347", "24771293 8 17052460757766976256", "3380486 145 17841117216511762828", "3886686 26 18121777228127448306", "4015057 19 18194379308144596063", "6679774 75 17179418684934175123", "6697151 62 18122602098077315207", "79837 15 18124597470830594481", "9658208 31 17838343977973233350", "9896288 288 18339637824840908626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63572, 10, -2 }, { 1137, 10, -2 }, { 874, 10, -2 }, { 133, 10, -2 }, { 1444, 10, -2 }, { 1053, 10, -2 }, { -24, 10, -2 }, { -1571, 10, -2 }, { 439, 10, -2 }, { -1272, 10, -2 }, { 449, 10, -2 }, { 13, 10, -2 }, { -41, 10, -2 }, { -142, 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 { 1368098, 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 { 3532, 10, -1 } } } } }, 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 { 1, 27, 21, 23, 17, 5, 22, 6, 14, 9, 26, 10, 4, 15, 12, 20, 25, 3, 13, 16, 24, 2, 8, 18, 7, 11, 19 } } } } }, 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 { "32", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 -0.33", "15 0.48", "16 0.57", "18 0.06", "19 -0.15", "2 -0.68", "22 0.28", "25 0.69", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.3", "32 0.28", "4 -0.36", "42 0.27", "5 -0.51", "53 0.15", "54 0.15", "55 0.15", "56 0.37", "57 0.4", "6 -0.66", "7 0.03", "8 -0.73", "9 0.16" } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 33 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "4 5 9 10 11 rings", "5 18 20 21 23 24 rings", "5 7 13 14 17 19 rings", "6 17 19 26 27 28 29 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }