PC-Compounds ::= { { id { id cid 72054374 }, 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 }, element { cl, s, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 19, 21, 9, 10, 7, 8, 11, 19, 20, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 12, 13, 15, 35, 16, 36, 15, 16, 17, 37, 38, 18, 39, 19, 26, 21, 22, 23, 24, 40, 25, 41, 25, 42 }, order { single, single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 39, right 18, rtop 19, rbottom 26, parity any, type planar } }, 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 }, conformers { { x { { 8254, 10, -3 }, { 35449, 10, -4 }, { -81285, 10, -4 }, { -53434, 10, -4 }, { 32764, 10, -4 }, { 1811, 10, -4 }, { -60101, 10, -4 }, { -60782, 10, -4 }, { -74544, 10, -4 }, { -75193, 10, -4 }, { -39455, 10, -4 }, { -32303, 10, -4 }, { -32667, 10, -4 }, { -11576, 10, -4 }, { -18364, 10, -4 }, { -18728, 10, -4 }, { 2959, 10, -4 }, { 11461, 10, -4 }, { 26132, 10, -4 }, { 46363, 10, -4 }, { 49815, 10, -4 }, { 56669, 10, -4 }, { 63176, 10, -4 }, { 69993, 10, -4 }, { 7318, 10, -3 }, { 612, 10, -3 }, { -59885, 10, -4 }, { -55084, 10, -4 }, { -60732, 10, -4 }, { -56205, 10, -4 }, { -79873, 10, -4 }, { -75069, 10, -4 }, { -75725, 10, -4 }, { -81003, 10, -4 }, { -37255, 10, -4 }, { -38065, 10, -4 }, { -12927, 10, -4 }, { -13582, 10, -4 }, { 7029, 10, -4 }, { 54133, 10, -4 }, { 65739, 10, -4 }, { 8355, 10, -3 } }, y { { 22138, 10, -4 }, { -18248, 10, -4 }, { 919, 10, -4 }, { 2963, 10, -4 }, { 7241, 10, -4 }, { -27418, 10, -4 }, { -10082, 10, -4 }, { 13086, 10, -4 }, { -8109, 10, -4 }, { 13819, 10, -4 }, { 3287, 10, -4 }, { 8393, 10, -4 }, { -1493, 10, -4 }, { 3938, 10, -4 }, { 8718, 10, -4 }, { -1169, 10, -4 }, { 4277, 10, -4 }, { -5466, 10, -4 }, { -4059, 10, -4 }, { 4738, 10, -4 }, { -8711, 10, -4 }, { 14382, 10, -4 }, { -12832, 10, -4 }, { 10349, 10, -4 }, { -3087, 10, -4 }, { -17576, 10, -4 }, { -14964, 10, -4 }, { -167, 10, -2 }, { 10316, 10, -4 }, { 22991, 10, -4 }, { -17666, 10, -4 }, { -4298, 10, -4 }, { 17761, 10, -4 }, { 20502, 10, -4 }, { 12069, 10, -4 }, { -5385, 10, -4 }, { 12703, 10, -4 }, { -4902, 10, -4 }, { 13502, 10, -4 }, { 24874, 10, -4 }, { -23304, 10, -4 }, { -6221, 10, -4 } }, z { { 136, 10, -4 }, { 144, 10, -3 }, { -2006, 10, -4 }, { 1159, 10, -4 }, { -1445, 10, -4 }, { -1124, 10, -3 }, { 2296, 10, -4 }, { -6504, 10, -4 }, { 676, 10, -3 }, { -1579, 10, -4 }, { 1535, 10, -4 }, { -9299, 10, -4 }, { 12744, 10, -4 }, { 2287, 10, -4 }, { -8923, 10, -4 }, { 13119, 10, -4 }, { 2679, 10, -4 }, { -1451, 10, -4 }, { -665, 10, -4 }, { -312, 10, -4 }, { 1342, 10, -4 }, { -684, 10, -4 }, { 2633, 10, -4 }, { 595, 10, -4 }, { 2231, 10, -4 }, { -6852, 10, -4 }, { -7526, 10, -4 }, { 9439, 10, -4 }, { -17118, 10, -4 }, { -5433, 10, -4 }, { 6489, 10, -4 }, { 17031, 10, -4 }, { 8642, 10, -4 }, { -8013, 10, -4 }, { -18241, 10, -4 }, { 21338, 10, -4 }, { -17455, 10, -4 }, { 21941, 10, -4 }, { 6793, 10, -4 }, { -1964, 10, -4 }, { 3913, 10, -4 }, { 3226, 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 "044B766600000001" }, { 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 { 80732, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40669, 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 18040432231495293072", "10050765 1 18051131389343648337", "10299344 5 18131068238419915943", "10319688 140 14404360368836041180", "10411042 1 17905606607047560642", "106641 1 18335985354122459923", "10835480 77 18337668608453058445", "11315181 36 18342740711658497233", "11638347 137 16877655748196803040", "11719270 70 18272367542652239894", "12236239 1 17346600737875075536", "12516196 113 18260548917845025348", "13533116 47 16988563442635005966", "13885169 127 18260829272463045133", "13914758 101 13334728012457128343", "13968360 50 18202002084098229470", "14118638 360 16056609707176549594", "14123256 10 17561363976141540338", "14251764 18 17749108893777779356", "14251764 46 18335139787158282059", "14856354 85 16774076298225554885", "14933364 13 18335701628504057149", "15131766 46 17534354624384796260", "15419008 47 17821440262096269197", "1577012 14 18201148936553197286", "15840311 113 18261396676914744508", "15849732 13 18410293627124869732", "17093844 174 17676207958223094665", "18006028 8 11241968183236927222", "18335252 98 18409171021901249419", "20105231 36 14620797128160829093", "20157964 124 18411702063303311414", "21033648 29 18336812148861298928", "21049683 271 18272931652653065537", "21130935 74 18187928330930552899", "21150785 3 17632858628900708825", "21365058 27 16988848293471751751", "21521721 280 18130787884097340994", "22224240 67 18334294266505418731", "22956985 138 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{ urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 9, 5, 10, 4, 7, 2, 6, 3 } } } } }, 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 { "34", "1 -0.18", "10 0.28", "11 0.1", "12 -0.15", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.18", "18 0.11", "19 0.33", "2 -0.08", "20 0.23", "21 0.04", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 0.49", "3 -0.56", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.56", "7 0.37", "8 0.37", "9 0.28" } }, { 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 { 42, 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 { "8", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 2 5 19 20 21 rings", "6 11 12 13 14 15 16 rings", "6 20 21 22 23 24 25 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }