PC-Compounds ::= { { id { id cid 1369587 }, 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 }, element { br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 15, 24, 9, 11, 19, 40, 7, 9, 10, 11, 26, 9, 11, 12, 17, 18, 13, 27, 14, 16, 15, 28, 19, 20, 29, 21, 30, 22, 31, 20, 32, 23, 33, 23, 34, 25, 35, 36, 37, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 13, rbottom 27, parity same, 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 }, conformers { { x { { 65503, 10, -4 }, { -44852, 10, -4 }, { 1746, 10, -4 }, { 8492, 10, -4 }, { -5157, 10, -3 }, { 20716, 10, -4 }, { 2241, 10, -3 }, { 54, 10, -3 }, { 7171, 10, -4 }, { 30933, 10, -4 }, { 10516, 10, -4 }, { -12693, 10, -4 }, { -22785, 10, -4 }, { -29088, 10, -4 }, { -3876, 10, -3 }, { -26155, 10, -4 }, { 28141, 10, -4 }, { 44147, 10, -4 }, { -4213, 10, -3 }, { -35826, 10, -4 }, { 38424, 10, -4 }, { 5443, 10, -3 }, { 5157, 10, -3 }, { -36483, 10, -4 }, { -44396, 10, -4 }, { 3152, 10, -3 }, { -16578, 10, -4 }, { -26524, 10, -4 }, { -21328, 10, -4 }, { 1831, 10, -3 }, { 46878, 10, -4 }, { -38355, 10, -4 }, { 36041, 10, -4 }, { 64621, 10, -4 }, { -27684, 10, -4 }, { -33126, 10, -4 }, { -38298, 10, -4 }, { -5326, 10, -3 }, { -4795, 10, -3 }, { -52583, 10, -4 } }, y { { -31124, 10, -4 }, { -12902, 10, -4 }, { -324, 10, -3 }, { 41074, 10, -4 }, { -14326, 10, -4 }, { 9359, 10, -4 }, { 22545, 10, -4 }, { 19762, 10, -4 }, { 6887, 10, -4 }, { 123, 10, -4 }, { 29585, 10, -4 }, { 22123, 10, -4 }, { 12658, 10, -4 }, { 4293, 10, -4 }, { -479, 10, -3 }, { 11938, 10, -4 }, { -12807, 10, -4 }, { 3636, 10, -4 }, { -5507, 10, -4 }, { 2856, 10, -4 }, { -22102, 10, -4 }, { -5659, 10, -4 }, { -18529, 10, -4 }, { -21739, 10, -4 }, { -34115, 10, -4 }, { 26182, 10, -4 }, { 31947, 10, -4 }, { 491, 10, -3 }, { 18389, 10, -4 }, { -16467, 10, -4 }, { 13513, 10, -4 }, { 2401, 10, -4 }, { -32095, 10, -4 }, { -2719, 10, -4 }, { -24682, 10, -4 }, { -16648, 10, -4 }, { -41078, 10, -4 }, { -31439, 10, -4 }, { -39216, 10, -4 }, { -13413, 10, -4 } }, z { { -4924, 10, -4 }, { 10745, 10, -4 }, { -4893, 10, -4 }, { 10365, 10, -4 }, { -16187, 10, -4 }, { 184, 10, -3 }, { 6334, 10, -4 }, { 2358, 10, -4 }, { -864, 10, -4 }, { 297, 10, -4 }, { 6937, 10, -4 }, { 1224, 10, -4 }, { -3257, 10, -4 }, { 5957, 10, -4 }, { 1653, 10, -4 }, { -16775, 10, -4 }, { -4268, 10, -4 }, { 3289, 10, -4 }, { -11865, 10, -4 }, { -21078, 10, -4 }, { -5821, 10, -4 }, { 1737, 10, -4 }, { -2819, 10, -4 }, { 1818, 10, -3 }, { 21836, 10, -4 }, { 8794, 10, -4 }, { 3821, 10, -4 }, { 16511, 10, -4 }, { -24077, 10, -4 }, { -6831, 10, -4 }, { 6861, 10, -4 }, { -31637, 10, -4 }, { -938, 10, -3 }, { 4118, 10, -4 }, { 12322, 10, -4 }, { 2728, 10, -3 }, { 27661, 10, -4 }, { 27682, 10, -4 }, { 12822, 10, -4 }, { -25818, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0014E5F300000001" }, { 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 { 83663, 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 { 45671, 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 { "10622 236 17272259591715885927", "11049842 53 16160131918456838693", "11796584 16 17967523571536940514", "12107183 9 18059303063521354001", "12342043 65 18042978751500743115", "12363563 72 18342176635437233052", "12403259 118 12391216223821828202", "12422481 6 16844739607939036110", "12623949 98 17904787792052353387", "12788726 201 17836917910975413008", "13103583 49 16272210786135625290", "13402501 40 18334020514170407795", "13544653 18 18341611490908595284", "14251740 79 17749118754944005578", "14950920 106 17844266209809867787", "15352361 1 18343014467692623612", "15510800 12 18334853947999673891", "17138139 8 17675928694769771402", "17780758 139 17202760384935851952", "17870717 6 17748825198725061007", "1813 80 17917718997782162420", "18927931 339 18057605374148441846", "20693207 138 18113897212663346661", "21307412 95 18186516623290271351", "21315759 227 18260266356368234842", "21401589 2 11815633964815437091", "21796203 349 18058192646522979970", "221490 88 18409450327413086224", "22950370 63 18273214166937488660", "23379529 103 18042697263233117291", "23559900 14 17968370255905076989", "25025965 108 17698415773163539278", "314194 84 18272087236106431188", "329604 57 18335146388581122878", "4015057 19 18270101535856535221", "4073 2 18335704884716859194", "46194498 28 17895748612149120380", "484985 159 18261684671050261491", "5104073 3 17986947450307937624", "5365585 94 18337398132070070914", "5486654 36 18340778052494270153", "58260988 647 18268421499512022119", "6371380 46 18335139748947032673", "6431902 208 18340768131394356598", "6669772 16 17910114943522790068", "7970288 3 18272642433554836646", "9709674 26 18336537330941108421", "9862886 166 18040155128204601978", "9980921 52 17913483829944423183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48699, 10, -2 }, { 1357, 10, -2 }, { 397, 10, -2 }, { 156, 10, -2 }, { 115, 10, -1 }, { 53, 10, -2 }, { -15, 10, -2 }, { -1486, 10, -2 }, { -177, 10, -2 }, { 7, 10, -2 }, { 22, 10, -1 }, { -285, 10, -2 }, { -77, 10, -2 }, { 307, 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 { 1043486, 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 { 2758, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 3, 5, 6, 4, 2 } } } } }, 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 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "40 0.45", "5 -0.53", "6 -0.18", "7 -0.43", "8 0.03", "9 0.62" } }, { 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 { 44, 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 17 18 21 22 23 rings", "6 13 14 15 16 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }