PC-Compounds ::= { { id { id cid 71079820 }, 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 }, element { i, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28 }, aid2 { 16, 19, 22, 17, 22, 27, 45, 8, 10, 17, 11, 21, 9, 29, 30, 11, 14, 11, 15, 13, 15, 16, 17, 19, 18, 20, 31, 22, 23, 21, 24, 32, 33, 25, 34, 35, 26, 36, 37, 38, 27, 39, 40, 41, 42, 28, 43, 28, 44 }, order { single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 1, top 22, bottom 12, below 23, 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 }, conformers { { x { { -40124, 10, -4 }, { -56328, 10, -4 }, { -23095, 10, -4 }, { -64688, 10, -4 }, { 7052, 10, -3 }, { -805, 10, -3 }, { 15203, 10, -4 }, { 4567, 10, -4 }, { 14849, 10, -4 }, { -5584, 10, -4 }, { 8832, 10, -4 }, { -29359, 10, -4 }, { -3196, 10, -3 }, { 28579, 10, -4 }, { -15523, 10, -4 }, { -40546, 10, -4 }, { -20733, 10, -4 }, { 35806, 10, -4 }, { -45769, 10, -4 }, { 35194, 10, -4 }, { 28677, 10, -4 }, { -54766, 10, -4 }, { -39244, 10, -4 }, { 49843, 10, -4 }, { 40714, 10, -4 }, { 36049, 10, -4 }, { 56917, 10, -4 }, { 50018, 10, -4 }, { 4986, 10, -4 }, { 4784, 10, -4 }, { -13408, 10, -4 }, { -47466, 10, -4 }, { -47168, 10, -4 }, { 43148, 10, -4 }, { 28192, 10, -4 }, { -47581, 10, -4 }, { -30087, 10, -4 }, { -39254, 10, -4 }, { 55574, 10, -4 }, { 48199, 10, -4 }, { 45407, 10, -4 }, { 32677, 10, -4 }, { 30906, 10, -4 }, { 5543, 10, -3 }, { 73638, 10, -4 } }, y { { 23448, 10, -4 }, { -5416, 10, -4 }, { -31842, 10, -4 }, { 15254, 10, -4 }, { 12096, 10, -4 }, { -14324, 10, -4 }, { 13102, 10, -4 }, { -22004, 10, -4 }, { -1118, 10, -3 }, { -723, 10, -4 }, { 1315, 10, -4 }, { 3507, 10, -4 }, { -9682, 10, -4 }, { -11839, 10, -4 }, { 8181, 10, -4 }, { 13634, 10, -4 }, { -19784, 10, -4 }, { 203, 10, -4 }, { -15181, 10, -4 }, { -25219, 10, -4 }, { 12522, 10, -4 }, { 796, 10, -3 }, { 24458, 10, -4 }, { 192, 10, -4 }, { -2941, 10, -3 }, { 24315, 10, -4 }, { 12179, 10, -4 }, { 24235, 10, -4 }, { -28483, 10, -4 }, { -27913, 10, -4 }, { 18804, 10, -4 }, { -21228, 10, -4 }, { -21677, 10, -4 }, { -2532, 10, -3 }, { -32944, 10, -4 }, { 31579, 10, -4 }, { 30383, 10, -4 }, { 19912, 10, -4 }, { -9022, 10, -4 }, { -22449, 10, -4 }, { -39273, 10, -4 }, { -30086, 10, -4 }, { 33905, 10, -4 }, { 33656, 10, -4 }, { 2888, 10, -4 } }, z { { -2008, 10, -3 }, { 127, 10, -3 }, { 1408, 10, -4 }, { 82, 10, -3 }, { 917, 10, -4 }, { 1083, 10, -4 }, { 478, 10, -4 }, { 1435, 10, -4 }, { 1198, 10, -4 }, { 704, 10, -4 }, { 777, 10, -4 }, { 271, 10, -4 }, { 696, 10, -4 }, { 1324, 10, -4 }, { 32, 10, -3 }, { -111, 10, -4 }, { 11, 10, -2 }, { 1019, 10, -4 }, { 76, 10, -3 }, { 1777, 10, -4 }, { 6, 10, -2 }, { 637, 10, -4 }, { 10765, 10, -4 }, { 1117, 10, -4 }, { -11816, 10, -4 }, { 308, 10, -4 }, { 812, 10, -4 }, { 412, 10, -4 }, { -7371, 10, -4 }, { 10641, 10, -4 }, { -34, 10, -4 }, { -8214, 10, -4 }, { 9468, 10, -4 }, { 9324, 10, -4 }, { 5175, 10, -4 }, { 10491, 10, -4 }, { 9784, 10, -4 }, { 20745, 10, -4 }, { 1546, 10, -4 }, { -15698, 10, -4 }, { -11057, 10, -4 }, { -19233, 10, -4 }, { -12, 10, -4 }, { 175, 10, -4 }, { 1196, 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 "043C978C00000001" }, { 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 { 894712, 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 { 61661, 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 { "10 15 18040437685449728833", "10050765 1 18411138052071553002", "10411042 1 17690280409451834258", "10595046 47 18342737433770054073", "11497681 19 18270956964445615023", "11595378 159 16733250275391332621", "12107183 9 17836933304132524625", "12236239 1 17989487402844219017", "12403259 415 18115306662132200725", "12788726 201 17346324743414058289", "13140716 1 18335421236091376362", "13533116 47 18060135392947535986", "13785724 45 17905603307853281754", "14341114 176 18410581652200850545", "14790565 3 18339365158545793937", "15081414 286 18409732824924641204", "15183329 4 18342462508755730416", "15196674 1 18411138017626885955", "1601671 61 18409165524432722620", "17844677 252 18269563753693666675", "1813 80 16877664556330721350", "18335252 98 18410578431418951547", "18608769 82 18266180711456335795", "19611394 137 17751935859038590155", "20645477 56 18335420179639723249", "21033648 144 18335697213720477205", "21033648 29 17313665932876545645", "21033650 10 14907912543861720939", "21236236 1 18339641247960595351", "21279426 13 18339362933467878719", "21315764 268 18261388902179646725", "21421861 104 17895461532915133186", "21859007 373 17533480262577490932", "23559900 14 18271242721277807298", "245318 6 17100039872838013828", "3004659 81 18336830793319352122", "335352 9 18410857647305758886", "3411729 13 18408602574611085762", "34934 24 18411133654156423530", "350125 39 18409448106777792129", "3545911 37 18411138056323679208", "3633792 109 18338228259808351365", "38695281 34 18201440311651389574", "4073 2 18187089485231412666", "4093350 32 17346606231433698510", "4214541 1 18410011073921593161", "5104073 3 18334298638956122251", "5265222 85 17979646959662342236", "59755656 215 18411704292359533892", "59755656 520 17023179465727026386", "9709674 26 18411142449896303630", "9995097 60 18411138056492243852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55472, 10, -2 }, { 149, 10, -1 }, { 34, 10, -1 }, { 94, 10, -2 }, { 182, 10, -2 }, { 9, 10, -1 }, { 44, 10, -2 }, { -715, 10, -2 }, { 21, 10, -2 }, { 1, 10, 0 }, { 49, 10, -2 }, { -83, 10, -2 }, { -43, 10, -2 }, { 125, 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 { 1228656, 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 { 3058, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, 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 { "30", "1 -0.19", "10 0.08", "11 0.34", "12 -0.14", "13 -0.12", "14 -0.14", "15 -0.15", "16 0.39", "17 0.62", "19 0.42", "2 -0.43", "20 0.14", "21 0.31", "22 0.66", "24 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "3 -0.57", "31 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.45", "5 -0.53", "6 -0.47", "7 -0.62", "8 0.44", "9 -0.14" } }, { 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 { 18, 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 { "12", "1 1 hydrophobe", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 acceptor", "3 1 16 23 hydrophobe", "5 6 8 9 10 11 rings", "6 18 21 24 26 27 28 rings", "6 2 12 13 16 19 22 rings", "6 6 10 12 13 15 17 rings", "6 7 9 11 14 18 21 rings" } } }, count { heavy-atom 28, 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 3 } } }