PC-Compounds ::= { { id { id cid 71559635 }, 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 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 16, 5, 5, 6, 8, 10, 21, 7, 12, 11, 13, 14, 16, 10, 11, 15, 28, 29, 14, 30, 17, 18, 31, 19, 20, 23, 21, 32, 22, 33, 25, 34, 26, 35, 24, 24, 36, 37, 38, 39, 40, 27, 41, 27, 42, 43 }, order { double, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 34491, 10, -4 }, { -64591, 10, -4 }, { -49696, 10, -4 }, { 11141, 10, -4 }, { -52869, 10, -4 }, { -2298, 10, -4 }, { -6104, 10, -4 }, { 12642, 10, -4 }, { 17714, 10, -4 }, { 21027, 10, -4 }, { 3585, 10, -4 }, { -9133, 10, -4 }, { -19989, 10, -4 }, { 283, 10, -4 }, { 28292, 10, -4 }, { 25081, 10, -4 }, { -29788, 10, -4 }, { -23288, 10, -4 }, { 39593, 10, -4 }, { 26991, 10, -4 }, { -42888, 10, -4 }, { -36389, 10, -4 }, { 27505, 10, -4 }, { -46189, 10, -4 }, { 49594, 10, -4 }, { 3699, 10, -3 }, { 48293, 10, -4 }, { 31222, 10, -4 }, { 967, 10, -4 }, { -19765, 10, -4 }, { -1829, 10, -4 }, { -27026, 10, -4 }, { -15813, 10, -4 }, { 40892, 10, -4 }, { 18434, 10, -4 }, { -38959, 10, -4 }, { 21822, 10, -4 }, { 24459, 10, -4 }, { 38157, 10, -4 }, { -56287, 10, -4 }, { 58364, 10, -4 }, { 36003, 10, -4 }, { 56076, 10, -4 } }, y { { -31826, 10, -4 }, { 7127, 10, -4 }, { -4288, 10, -4 }, { -15976, 10, -4 }, { 2968, 10, -4 }, { -12985, 10, -4 }, { 858, 10, -4 }, { -29662, 10, -4 }, { 6785, 10, -4 }, { -628, 10, -3 }, { 10194, 10, -4 }, { -24921, 10, -4 }, { 5629, 10, -4 }, { -35408, 10, -4 }, { 16955, 10, -4 }, { -36563, 10, -4 }, { 2077, 10, -4 }, { 13688, 10, -4 }, { 1415, 10, -3 }, { 29374, 10, -4 }, { 6583, 10, -4 }, { 18193, 10, -4 }, { -50245, 10, -4 }, { 14641, 10, -4 }, { 23763, 10, -4 }, { 38988, 10, -4 }, { 36182, 10, -4 }, { -9721, 10, -4 }, { 20744, 10, -4 }, { -2601, 10, -3 }, { -46004, 10, -4 }, { -4157, 10, -4 }, { 16518, 10, -4 }, { 4737, 10, -4 }, { 31837, 10, -4 }, { 24455, 10, -4 }, { -57895, 10, -4 }, { -49906, 10, -4 }, { -52687, 10, -4 }, { 18334, 10, -4 }, { 21609, 10, -4 }, { 48643, 10, -4 }, { 4367, 10, -3 } }, z { { -7245, 10, -4 }, { -10023, 10, -4 }, { -21413, 10, -4 }, { 1386, 10, -4 }, { -1168, 10, -3 }, { 3313, 10, -4 }, { 3673, 10, -4 }, { 1378, 10, -4 }, { 131, 10, -4 }, { -17, 10, -3 }, { 2108, 10, -4 }, { 4582, 10, -4 }, { 5392, 10, -4 }, { 3331, 10, -4 }, { -1419, 10, -4 }, { -362, 10, -4 }, { -3877, 10, -4 }, { 16289, 10, -4 }, { -91, 10, -2 }, { 4796, 10, -4 }, { -225, 10, -3 }, { 17916, 10, -4 }, { 6179, 10, -4 }, { 8646, 10, -4 }, { -10565, 10, -4 }, { 3331, 10, -4 }, { -4349, 10, -4 }, { -1142, 10, -4 }, { 1928, 10, -4 }, { 6234, 10, -4 }, { 3819, 10, -4 }, { -12358, 10, -4 }, { 23662, 10, -4 }, { -1437, 10, -3 }, { 11022, 10, -4 }, { 2641, 10, -3 }, { 831, 10, -4 }, { 16674, 10, -4 }, { 5726, 10, -4 }, { 10239, 10, -4 }, { -16599, 10, -4 }, { 8206, 10, -4 }, { -5493, 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 "0443E9D300000001" }, { 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 { 89013, 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 { 45853, 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 { "10411042 1 17832991538068420906", "105312 117 18115585005539786389", "10693767 8 18059014978167988582", "1100329 8 18338809940172172618", "11135609 187 18338793528870292297", "11582403 64 17532631603052308369", "12128747 34 15793669168143151688", "12173636 292 18123477347702140196", "12730499 353 18336553789086760809", "12788726 201 17764860695311299146", "13009979 54 17629762271345189347", "13140716 1 18337120050681572154", "13540713 5 18058734585786643721", "13590594 115 17834119645450485298", "13690498 29 16542162571808820070", "138480 1 18049731724163645002", "13911987 19 18263365948588432733", "14784336 7 18059853965616639568", "14955137 171 17764054383599257235", "15042514 8 17256820412958712738", "15230672 131 18263379139498005316", "15324884 4 17458924643189089619", "15439362 3 18336548231082958356", "15664445 248 17840607902427140414", "15842332 3 17916875591091212297", "15927050 60 18341063998569235606", "16087824 20 16680353586939218441", "167882 2 18335985289798307098", "17138139 8 17771885376459045327", "1813 80 17840028433718183870", "19319366 153 18271235127659187455", "20554085 129 18129926997143464104", "20642791 105 17976534241051468448", "21796203 349 17618264656430936314", "22182313 1 18191047761298078938", "2255824 54 18268998587389791419", "23559900 14 18338230466772799091", "23569917 315 18411701028058632602", "24771293 8 18128250087629925306", "25147074 1 17988366945399614105", "266924 1 18131352964971992289", "283562 15 17979641456638344827", "3380486 145 16463338128109522338", "4258327 124 17390516542243828373", "4409770 3 17688585382842367266", "474 4 18411700988912673697", "6058803 2 18129945560113280369", "6371009 1 18411973672529673152", "6898599 12 17685787122077690116", "70251023 43 18119524341549464907", "9981440 41 18266175226381860746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52808, 10, -2 }, { 1097, 10, -2 }, { 585, 10, -2 }, { 122, 10, -2 }, { 1003, 10, -2 }, { 654, 10, -2 }, { -14, 10, -2 }, { -1062, 10, -2 }, { -426, 10, -2 }, { -983, 10, -2 }, { 101, 10, -2 }, { 161, 10, -2 }, { -44, 10, -2 }, { -113, 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 { 1178671, 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 { 2811, 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, 10, 3, 8, 5, 2, 9, 7, 4, 6 } } } } }, 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 { "40", "1 -0.57", "10 -0.18", "11 -0.15", "12 -0.15", "13 0.03", "14 -0.15", "15 0.03", "16 0.59", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.13", "22 -0.15", "23 0.06", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.91", "6 -0.2", "7 0.02", "8 -0.24", "9 -0.03" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "5 4 6 8 12 14 rings", "6 13 17 18 21 22 24 rings", "6 15 19 20 25 26 27 rings", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 27, 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 2 } } }