PC-Compounds ::= { { id { id cid 54425876 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 21, 9, 12, 5, 7, 8, 20, 21, 6, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 13, 14, 16, 43, 17, 44, 16, 17, 18, 45, 46, 22, 47, 20, 23, 24, 22, 48, 25, 49, 26, 50, 26, 51, 52 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 18, ltop 15, lbottom 47, right 22, rtop 21, rbottom 48, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 56514, 10, -4 }, { -33306, 10, -4 }, { -78304, 10, -4 }, { 50685, 10, -4 }, { -65894, 10, -4 }, { -5565, 10, -3 }, { -86306, 10, -4 }, { -85996, 10, -4 }, { -42488, 10, -4 }, { -98963, 10, -4 }, { -90124, 10, -4 }, { -20068, 10, -4 }, { -11259, 10, -4 }, { -15308, 10, -4 }, { 7069, 10, -4 }, { 2308, 10, -4 }, { -174, 10, -3 }, { 21407, 10, -4 }, { 69576, 10, -4 }, { 64482, 10, -4 }, { 45512, 10, -4 }, { 31747, 10, -4 }, { 83338, 10, -4 }, { 73503, 10, -4 }, { 92049, 10, -4 }, { 87216, 10, -4 }, { -674, 10, -2 }, { -61506, 10, -4 }, { -53777, 10, -4 }, { -59255, 10, -4 }, { -88696, 10, -4 }, { -80629, 10, -4 }, { -94731, 10, -4 }, { -79877, 10, -4 }, { -44074, 10, -4 }, { -38749, 10, -4 }, { -103506, 10, -4 }, { -106515, 10, -4 }, { -96864, 10, -4 }, { -95052, 10, -4 }, { -97433, 10, -4 }, { -81703, 10, -4 }, { -14923, 10, -4 }, { -21775, 10, -4 }, { 8773, 10, -4 }, { 181, 10, -3 }, { 23824, 10, -4 }, { 29174, 10, -4 }, { 87182, 10, -4 }, { 69837, 10, -4 }, { 10274, 10, -3 }, { 94143, 10, -4 } }, y { { -16699, 10, -4 }, { -10847, 10, -4 }, { 2341, 10, -4 }, { 8037, 10, -4 }, { 6871, 10, -4 }, { -4429, 10, -4 }, { -5337, 10, -4 }, { 13717, 10, -4 }, { 73, 10, -4 }, { -10685, 10, -4 }, { 2302, 10, -3 }, { -779, 10, -3 }, { -1657, 10, -3 }, { 4117, 10, -4 }, { -1537, 10, -4 }, { -13443, 10, -4 }, { 7243, 10, -4 }, { 1757, 10, -4 }, { -5464, 10, -4 }, { 7324, 10, -4 }, { -3937, 10, -4 }, { -7072, 10, -4 }, { -7799, 10, -4 }, { 18142, 10, -4 }, { 3078, 10, -4 }, { 15889, 10, -4 }, { 10655, 10, -4 }, { 15075, 10, -4 }, { -8068, 10, -4 }, { -13108, 10, -4 }, { 87, 10, -4 }, { -14155, 10, -4 }, { 10533, 10, -4 }, { 19304, 10, -4 }, { 3178, 10, -4 }, { 8587, 10, -4 }, { -18233, 10, -4 }, { -2918, 10, -4 }, { -1553, 10, -3 }, { 31795, 10, -4 }, { 18588, 10, -4 }, { 26882, 10, -4 }, { -25837, 10, -4 }, { 11088, 10, -4 }, { -20468, 10, -4 }, { 16531, 10, -4 }, { 12269, 10, -4 }, { -17576, 10, -4 }, { -17774, 10, -4 }, { 28191, 10, -4 }, { 1489, 10, -4 }, { 24228, 10, -4 } }, z { { 3634, 10, -4 }, { -5532, 10, -4 }, { 6799, 10, -4 }, { -763, 10, -4 }, { 634, 10, -4 }, { 43, 10, -3 }, { -276, 10, -3 }, { 11871, 10, -4 }, { -5762, 10, -4 }, { 3723, 10, -4 }, { 592, 10, -4 }, { -4721, 10, -4 }, { 1596, 10, -4 }, { -10213, 10, -4 }, { -3072, 10, -4 }, { 242, 10, -3 }, { -9387, 10, -4 }, { -2216, 10, -4 }, { 2949, 10, -4 }, { 503, 10, -4 }, { 696, 10, -4 }, { 42, 10, -4 }, { 4466, 10, -4 }, { -452, 10, -4 }, { 3475, 10, -4 }, { 1048, 10, -4 }, { -9558, 10, -4 }, { 647, 10, -3 }, { 10619, 10, -4 }, { -5207, 10, -4 }, { -11976, 10, -4 }, { -5945, 10, -4 }, { 17658, 10, -4 }, { 19074, 10, -4 }, { -16154, 10, -4 }, { 73, 10, -4 }, { -2795, 10, -4 }, { 5253, 10, -4 }, { 13322, 10, -4 }, { 4956, 10, -4 }, { -6227, 10, -4 }, { -5217, 10, -4 }, { 5928, 10, -4 }, { -15458, 10, -4 }, { 7594, 10, -4 }, { -13789, 10, -4 }, { -3702, 10, -4 }, { 1225, 10, -4 }, { 6363, 10, -4 }, { -2345, 10, -4 }, { 4618, 10, -4 }, { 308, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033E791400000001" }, { 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 { 65602, 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 { 30518, 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 18187082858017356923", "10299344 5 18341890805558869550", "106641 1 18113901576524062707", "11135609 99 11098154266311956073", "11181472 205 17274551927177169474", "11638347 137 16370719315146082240", "11672396 167 10807396087464788364", "12089408 11 18343580745982124054", "12498461 61 15140973881573288505", "12522641 33 18130787841180096511", "14117953 113 14261351375641714512", "14150022 121 18272373019506026673", "14251764 18 18413387640329729335", "14251764 46 18272088305600871030", "14617042 71 18336830900899821724", "15247644 1 14851606583626261489", "15461852 350 16988556940491785239", "15510794 2 16153698800165432619", "155225 1 17989209214657239465", "15690457 1 10665228159475320008", "15706992 2 18201450185511768209", "15840311 113 18334298691223814148", "16120349 18 18336262431401137492", "16728433 110 12179853817980661070", "1754911 235 11743840249077321393", "1818759 1 11746936477515115641", "18335252 98 14562808837740920784", "19315958 150 18271812297833198710", "21095086 128 11025797600125027016", "21150785 3 10879992458472021879", "21362267 20 17385723629820552027", "21362267 313 18267300933078595250", "21792934 111 17603864524588111316", "22224240 67 18040435490927292283", "232437 2 18408603664630945610", "23559900 14 18262509433952375544", "23576562 1 14619926319689851921", "246663 6 14562531777874545415", "249057 3 15410889686921677953", "3092352 35 18060698398704384175", "3711267 37 18272944820827765601", "395649 100 18337950203990157303", "4073 2 17676769881827142714", "4339292 15 14562532925533127955", "54039377 194 8574419925726211665", "5758199 1 18334858316476922131", "59682541 35 17822014220245099881", "6081469 158 13326859924718633376", "636775 8 11311758589917921909", "6691757 9 17060345158645446775", "67123 10 18411418423583877835", "9663363 56 16660361481998512575", "9953998 17 17676209083214291651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52309, 10, -2 }, { 3796, 10, -2 }, { 171, 10, -2 }, { 83, 10, -2 }, { 2928, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { 1161, 10, -2 }, { -874, 10, -2 }, { 29, 10, -2 }, { -16, 10, -2 }, { 68, 10, -2 }, { 8, 10, -2 }, { -82, 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 { 1088618, 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 { 3001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 20, 41, 40, 4, 13, 50, 5, 3, 37, 8, 26, 29, 19, 14, 31, 27, 17, 47, 32, 24, 2, 11, 7, 33, 9, 42, 49, 23, 6, 10, 18, 52, 12, 35, 46, 22, 15, 25, 30, 16, 38, 51, 21, 34, 44, 45, 43, 28, 39, 48 } } } } }, 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 { "33", "1 -0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.18", "19 0.04", "2 -0.36", "20 0.23", "21 0.33", "22 -0.11", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "7 0.27", "8 0.27", "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 { 9, 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 1 4 19 20 21 rings", "6 12 13 14 15 16 17 rings", "6 19 20 23 24 25 26 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 } } }