PC-Compounds ::= { { id { id cid 70972700 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 13, 9, 14, 9, 33, 13, 18, 42, 18, 43, 8, 9, 10, 11, 12, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 34, 35, 36, 16, 17, 18, 19, 20, 37, 38, 21, 39, 21, 40, 41 }, order { single, single, single, 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, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 3, bottom 7, below 24, parity any, 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 }, conformers { { x { { -5215, 10, -4 }, { -35239, 10, -4 }, { -44063, 10, -4 }, { 7888, 10, -4 }, { 39691, 10, -4 }, { 37345, 10, -4 }, { -28691, 10, -4 }, { -25846, 10, -4 }, { -32638, 10, -4 }, { -16284, 10, -4 }, { -40286, 10, -4 }, { -21856, 10, -4 }, { 6299, 10, -4 }, { -34277, 10, -4 }, { 17042, 10, -4 }, { 28936, 10, -4 }, { 15086, 10, -4 }, { 31294, 10, -4 }, { 38873, 10, -4 }, { 25023, 10, -4 }, { 36916, 10, -4 }, { -34746, 10, -4 }, { -17922, 10, -4 }, { -24331, 10, -4 }, { -13542, 10, -4 }, { -18522, 10, -4 }, { -43167, 10, -4 }, { -37509, 10, -4 }, { -49167, 10, -4 }, { -12584, 10, -4 }, { -2015, 10, -3 }, { -29692, 10, -4 }, { -43591, 10, -4 }, { -41494, 10, -4 }, { -24125, 10, -4 }, { -3654, 10, -3 }, { 588, 10, -3 }, { 21911, 10, -4 }, { 48311, 10, -4 }, { 23505, 10, -4 }, { 44667, 10, -4 }, { 37911, 10, -4 }, { 35047, 10, -4 } }, y { { 1511, 10, -4 }, { -13686, 10, -4 }, { -8079, 10, -4 }, { 6691, 10, -4 }, { 20669, 10, -4 }, { 15865, 10, -4 }, { 7519, 10, -4 }, { 13994, 10, -4 }, { -7455, 10, -4 }, { 8244, 10, -4 }, { 14958, 10, -4 }, { 28708, 10, -4 }, { 1497, 10, -4 }, { -27851, 10, -4 }, { -5817, 10, -4 }, { 529, 10, -4 }, { -19261, 10, -4 }, { 14917, 10, -4 }, { -6572, 10, -4 }, { -26362, 10, -4 }, { -20018, 10, -4 }, { 13129, 10, -4 }, { 8362, 10, -4 }, { -12565, 10, -4 }, { 18683, 10, -4 }, { 3621, 10, -4 }, { 10014, 10, -4 }, { 25229, 10, -4 }, { 15423, 10, -4 }, { 30326, 10, -4 }, { 32174, 10, -4 }, { 35001, 10, -4 }, { -16499, 10, -4 }, { -31925, 10, -4 }, { -30879, 10, -4 }, { -31857, 10, -4 }, { -24343, 10, -4 }, { 20573, 10, -4 }, { -1965, 10, -4 }, { -36835, 10, -4 }, { -25561, 10, -4 }, { 30227, 10, -4 }, { 24604, 10, -4 } }, z { { 2259, 10, -4 }, { 9145, 10, -4 }, { -12014, 10, -4 }, { 20464, 10, -4 }, { -7971, 10, -4 }, { 14898, 10, -4 }, { -1129, 10, -4 }, { -15035, 10, -4 }, { -3483, 10, -4 }, { 8117, 10, -4 }, { 5862, 10, -4 }, { -14869, 10, -4 }, { 9526, 10, -4 }, { 8563, 10, -4 }, { 2346, 10, -4 }, { -1236, 10, -4 }, { -808, 10, -4 }, { 2019, 10, -4 }, { -7974, 10, -4 }, { -7547, 10, -4 }, { -1113, 10, -3 }, { -21395, 10, -4 }, { -2013, 10, -3 }, { -8532, 10, -4 }, { 10053, 10, -4 }, { 17816, 10, -4 }, { 15204, 10, -4 }, { 8454, 10, -4 }, { -533, 10, -4 }, { -9306, 10, -4 }, { -25119, 10, -4 }, { -10566, 10, -4 }, { -16849, 10, -4 }, { 1424, 10, -4 }, { 5824, 10, -4 }, { 1848, 10, -3 }, { 195, 10, -3 }, { 1964, 10, -4 }, { -10761, 10, -4 }, { -9991, 10, -4 }, { -16343, 10, -4 }, { -8056, 10, -4 }, { 18487, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043AF51C00000001" }, { 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 { 540498, 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 { 55942, 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 { "10074138 170 17332489855517550810", "10498660 4 17967524667191528767", "10871710 139 16171447490945790460", "11405975 8 18339928112509313690", "11578080 2 16484980468446033440", "11715629 250 18041275465722666253", "11759241 127 18114746043892412060", "12173636 292 17970900073542198981", "12553582 1 17695074297011789010", "12596599 1 17894352202501169813", "12670546 177 18335990813152467854", "12707595 3 16917060040700186731", "128620 24 18272931669315332848", "13004483 165 16021671359405309962", "13224815 77 18187364332967622291", "15502722 9 18272371979721961624", "15961568 22 17749956694980221964", "16752209 62 15410056145407188441", "17349148 13 14851601089708655872", "18186145 218 18337391535089481504", "192875 21 14490461010976865759", "19930381 70 18265338489296209540", "20645477 56 18187928305624803365", "20645477 70 17703788085406307934", "20693207 138 18340498772040054438", "21709351 56 18410853231588768372", "21713013 43 18341333288512146703", "221490 88 18341905077830431846", "23114952 82 18338805511501351092", "23557571 272 18186240640927365869", "23559900 14 18341331085605529634", "2838139 119 16879383128251079486", "3323516 105 18272375299446942466", "4921388 177 18113629975651207819", "5104073 3 18342460330764369402", "5281201 14 18337113345831629604", "58051976 100 18340213981485624215", "58051976 378 18334848450414498274", "6049 1 18335704875488738020", "6287921 2 18188788217800881828", "6913067 236 18196071451399938184", "9709674 26 18411982438277972335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39695, 10, -2 }, { 913, 10, -2 }, { 299, 10, -2 }, { 144, 10, -2 }, { 8, 10, -1 }, { 56, 10, -2 }, { 12, 10, -2 }, { 46, 10, -2 }, { -155, 10, -2 }, { 31, 10, -2 }, { -54, 10, -2 }, { 16, 10, -2 }, { -44, 10, -2 }, { 182, 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 { 806437, 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 { 2297, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 112, 157, 93, 160, 53, 104, 108, 83, 126, 114, 107, 79, 162, 142, 116, 129, 50, 68, 67, 150, 132, 25, 61, 99, 118, 92, 45, 143, 130, 17, 98, 66, 29, 24, 57, 31, 125, 113, 148, 156, 36, 152, 22, 155, 117, 161, 44, 71, 30, 133, 65, 140, 82, 120, 110, 109, 27, 76, 106, 151, 37, 80, 73, 136, 47, 123, 14, 96, 146, 41, 19, 38, 34, 20, 87, 158, 35, 105, 33, 39, 58, 2, 95, 28, 16, 134, 115, 127, 63, 54, 145, 8, 59, 9, 62, 84, 52, 81, 26, 21, 48, 122, 97, 144, 89, 102, 90, 131, 32, 147, 6, 119, 46, 5, 159, 154, 11, 111, 18, 88, 139, 23, 91, 138, 85, 10, 74, 137, 49, 15, 42, 103, 13, 51, 153, 3, 60, 69, 4, 64, 141, 100, 101, 75, 94, 124, 72, 56, 7, 12, 149, 70, 135, 86, 40, 43, 77, 78, 128, 55, 121 } } } } }, 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 { "24", "1 -0.43", "10 0.28", "13 0.63", "14 0.28", "15 0.09", "16 -0.14", "17 -0.15", "18 0.7", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "3 -0.68", "33 0.4", "37 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.4", "43 0.4", "5 -0.68", "6 -0.68", "9 0.56" } }, { 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 { "11", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "6 15 16 17 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }