PC-Compounds ::= { { id { id cid 56951849 }, 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, 53, 54 }, element { o, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 13, 15, 6, 7, 10, 8, 9, 11, 12, 23, 42, 8, 32, 33, 9, 34, 35, 36, 37, 38, 39, 12, 13, 17, 18, 15, 14, 16, 19, 16, 20, 21, 40, 22, 41, 24, 43, 25, 44, 26, 45, 26, 46, 27, 28, 25, 47, 48, 49, 29, 50, 30, 51, 31, 52, 31, 53, 54 }, order { double, double, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, 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, 53, 54 }, conformers { { x { { 15565, 10, -4 }, { 40126, 10, -4 }, { -214, 10, -4 }, { -28822, 10, -4 }, { 13087, 10, -4 }, { -717, 10, -3 }, { -8384, 10, -4 }, { -21577, 10, -4 }, { -21075, 10, -4 }, { 13339, 10, -4 }, { -42632, 10, -4 }, { 19535, 10, -4 }, { 21168, 10, -4 }, { 35862, 10, -4 }, { 34436, 10, -4 }, { 42265, 10, -4 }, { -50511, 10, -4 }, { -48592, 10, -4 }, { 43425, 10, -4 }, { 56257, 10, -4 }, { -6435, 10, -3 }, { -6243, 10, -3 }, { 4027, 10, -4 }, { 57359, 10, -4 }, { 63767, 10, -4 }, { -70309, 10, -4 }, { 4995, 10, -4 }, { -5989, 10, -4 }, { -4051, 10, -4 }, { -15038, 10, -4 }, { -14068, 10, -4 }, { -7323, 10, -4 }, { -1947, 10, -4 }, { -11262, 10, -4 }, { -2695, 10, -4 }, { -21678, 10, -4 }, { -26332, 10, -4 }, { -18447, 10, -4 }, { -26903, 10, -4 }, { -46199, 10, -4 }, { -4273, 10, -3 }, { 17028, 10, -4 }, { 38663, 10, -4 }, { 61493, 10, -4 }, { -70491, 10, -4 }, { -67072, 10, -4 }, { 63209, 10, -4 }, { 74615, 10, -4 }, { -81084, 10, -4 }, { 12754, 10, -4 }, { -6844, 10, -4 }, { -3291, 10, -4 }, { -2284, 10, -3 }, { -21114, 10, -4 } }, y { { 26304, 10, -4 }, { -18076, 10, -4 }, { 5892, 10, -4 }, { 9408, 10, -4 }, { -18187, 10, -4 }, { 8717, 10, -4 }, { 492, 10, -3 }, { 3603, 10, -4 }, { 13368, 10, -4 }, { 4243, 10, -4 }, { 11105, 10, -4 }, { -6951, 10, -4 }, { 16071, 10, -4 }, { 15245, 10, -4 }, { -7904, 10, -4 }, { 3675, 10, -4 }, { 2369, 10, -4 }, { 21543, 10, -4 }, { 262, 10, -2 }, { 3009, 10, -4 }, { 4069, 10, -4 }, { 23244, 10, -4 }, { -26252, 10, -4 }, { 25513, 10, -4 }, { 13932, 10, -4 }, { 14507, 10, -4 }, { -27511, 10, -4 }, { -33044, 10, -4 }, { -35562, 10, -4 }, { -41095, 10, -4 }, { -42354, 10, -4 }, { 19536, 10, -4 }, { 4038, 10, -4 }, { -5478, 10, -4 }, { 8314, 10, -4 }, { -7329, 10, -4 }, { 6308, 10, -4 }, { 2399, 10, -3 }, { 11974, 10, -4 }, { -5951, 10, -4 }, { 28611, 10, -4 }, { -22478, 10, -4 }, { 35347, 10, -4 }, { -5913, 10, -4 }, { -2752, 10, -4 }, { 3139, 10, -3 }, { 34015, 10, -4 }, { 13402, 10, -4 }, { 15832, 10, -4 }, { -22401, 10, -4 }, { -32133, 10, -4 }, { -36554, 10, -4 }, { -46378, 10, -4 }, { -4862, 10, -3 } }, z { { 6375, 10, -4 }, { -10243, 10, -4 }, { -1683, 10, -4 }, { -814, 10, -4 }, { -10716, 10, -4 }, { 10872, 10, -4 }, { -13775, 10, -4 }, { 10511, 10, -4 }, { -12593, 10, -4 }, { -2095, 10, -4 }, { -396, 10, -4 }, { -6288, 10, -4 }, { 2573, 10, -4 }, { 2536, 10, -4 }, { -6403, 10, -4 }, { -1792, 10, -4 }, { 7099, 10, -4 }, { -7473, 10, -4 }, { 6897, 10, -4 }, { -1775, 10, -4 }, { 7516, 10, -4 }, { -7058, 10, -4 }, { -3785, 10, -4 }, { 6905, 10, -4 }, { 2573, 10, -4 }, { 437, 10, -4 }, { 10071, 10, -4 }, { -10723, 10, -4 }, { 16992, 10, -4 }, { -3803, 10, -4 }, { 10055, 10, -4 }, { 12656, 10, -4 }, { 19306, 10, -4 }, { -15565, 10, -4 }, { -2252, 10, -3 }, { 9663, 10, -4 }, { 20019, 10, -4 }, { -11815, 10, -4 }, { -21782, 10, -4 }, { 12599, 10, -4 }, { -13281, 10, -4 }, { -19033, 10, -4 }, { 10326, 10, -4 }, { -5105, 10, -4 }, { 13323, 10, -4 }, { -12541, 10, -4 }, { 1029, 10, -3 }, { 258, 10, -3 }, { 76, 10, -3 }, { 15713, 10, -4 }, { -21522, 10, -4 }, { 27781, 10, -4 }, { -9203, 10, -4 }, { 15445, 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 "0365042900000001" }, { 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 { 1290324, 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 { 55848, 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 { "10190206 1 18193543678763654015", "10411042 1 17695070999094279670", "10675989 125 17831577575174248121", "1100329 8 18264479608249847370", "11007060 377 18270674393919459529", "11421498 54 17202487693515486539", "11578080 2 16843868983882913546", "11991303 11 18335423525086976959", "12422481 6 17905926830227271123", "12597179 24 18411983580538689619", "12730499 353 18335145233271895449", "12788726 201 17831565836622271242", "13140716 1 18341607183863298016", "13150687 139 18342179938214511878", "13540713 4 18127984194883773918", "13692114 37 18129928096154191215", "14068700 686 18263362487045200365", "14725015 67 18192708939369681674", "14955137 171 17831569886645237986", "15338160 23 17976538635262474412", "15664445 248 17695351373978814727", "15927050 60 18410569608675664010", "16728300 4 17172619404502469506", "20197701 30 18409451379912078371", "20642791 13 18193271029929133030", "21033648 29 18337659897584759544", "21049683 118 18195500749225668818", "21197605 99 18341057423401696823", "21304304 249 18339358549314084706", "21521721 280 18342181050969451705", "22182313 1 17986974023302395662", "22224240 67 18408602570015438061", "23516275 137 17274282573384951415", "23558518 356 17974565007415794212", "23559900 14 18408602544473020305", "335352 9 18272092682963849900", "350125 39 17765154261006082872", "38695281 34 18409446964780403451", "4058900 60 18338242561326844881", "4258327 124 17970361510302710884", "4340502 62 18411140225150158597", "437795 51 18201721764968082081", "4403749 210 18262231239840276497", "469060 322 17168132503376071399", "5104073 3 18194666293954270008", "5171179 24 17270028776795364289", "57527293 21 17750500958158587364", "59755656 520 18409721889462515430", "6086070 43 16845009139118020554", "6669772 16 18410573959809616838", "7399639 24 18114738218868356197", "9658208 31 18336554884235057622", "9777508 108 18267019646943379547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61128, 10, -2 }, { 1441, 10, -2 }, { 47, 10, -1 }, { 122, 10, -2 }, { 754, 10, -2 }, { 621, 10, -2 }, { 4, 10, -2 }, { -1538, 10, -2 }, { 89, 10, -2 }, { 91, 10, -2 }, { 72, 10, -2 }, { 3, 10, -1 }, { 49, 10, -2 }, { 177, 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 { 13565, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3228, 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, 20, 2, 21, 8, 3, 23, 4, 7, 5, 18, 25, 10, 6, 17, 11, 14, 22, 13, 9, 15, 12, 16, 24, 19 } } } } }, 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 { "46", "1 -0.57", "10 0.11", "11 0.1", "12 0.11", "13 0.47", "14 0.09", "15 0.47", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 -0.15", "31 -0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.37", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 52, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 10 12 13 14 15 16 rings", "6 11 17 18 21 22 26 rings", "6 14 16 19 20 24 25 rings", "6 23 27 28 29 30 31 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }