PC-Compounds ::= { { id { id cid 52071994 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 9, 20, 9, 21, 17, 24, 25, 32, 33, 13, 14, 17, 18, 19, 22, 23, 25, 11, 12, 15, 16, 17, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 18, 43, 44, 19, 45, 46, 47, 48, 49, 50, 21, 51, 52, 53, 54, 23, 55, 56, 24, 26, 27, 57, 58, 59, 28, 29, 30, 60, 31, 61, 32, 62, 32, 63, 64, 65, 66 }, order { single, single, single, single, double, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 79168, 10, -4 }, { 83769, 10, -4 }, { 29685, 10, -4 }, { -43812, 10, -4 }, { -9384, 10, -3 }, { 45954, 10, -4 }, { -2053, 10, -4 }, { -35233, 10, -4 }, { 73593, 10, -4 }, { 22725, 10, -4 }, { 62134, 10, -4 }, { 68496, 10, -4 }, { 50199, 10, -4 }, { 56472, 10, -4 }, { 9045, 10, -4 }, { 22307, 10, -4 }, { 33011, 10, -4 }, { -2003, 10, -4 }, { 10821, 10, -4 }, { 93268, 10, -4 }, { 94477, 10, -4 }, { -12992, 10, -4 }, { -26288, 10, -4 }, { -31456, 10, -4 }, { -45345, 10, -4 }, { -26736, 10, -4 }, { -5781, 10, -3 }, { -60434, 10, -4 }, { -67291, 10, -4 }, { -72537, 10, -4 }, { -79395, 10, -4 }, { -82018, 10, -4 }, { -95881, 10, -4 }, { 24631, 10, -4 }, { 65617, 10, -4 }, { 58979, 10, -4 }, { 65747, 10, -4 }, { 76481, 10, -4 }, { 52854, 10, -4 }, { 42414, 10, -4 }, { 52712, 10, -4 }, { 59331, 10, -4 }, { 6623, 10, -4 }, { 909, 10, -3 }, { 31782, 10, -4 }, { 21149, 10, -4 }, { -669, 10, -4 }, { -11539, 10, -4 }, { 10649, 10, -4 }, { 1274, 10, -3 }, { 9809, 10, -3 }, { 97192, 10, -4 }, { 10406, 10, -3 }, { 92763, 10, -4 }, { -13398, 10, -4 }, { -11504, 10, -4 }, { -16695, 10, -4 }, { -33439, 10, -4 }, { -26391, 10, -4 }, { -53187, 10, -4 }, { -65627, 10, -4 }, { -73926, 10, -4 }, { -86748, 10, -4 }, { -88622, 10, -4 }, { -96007, 10, -4 }, { -105786, 10, -4 } }, y { { 14355, 10, -4 }, { -7879, 10, -4 }, { 9502, 10, -4 }, { -1854, 10, -3 }, { 19249, 10, -4 }, { 9334, 10, -4 }, { -11921, 10, -4 }, { -6182, 10, -4 }, { 2255, 10, -4 }, { 2885, 10, -4 }, { -2462, 10, -4 }, { 4848, 10, -4 }, { 7071, 10, -4 }, { 14263, 10, -4 }, { 848, 10, -3 }, { -1238, 10, -3 }, { 7533, 10, -4 }, { 2768, 10, -4 }, { -17388, 10, -4 }, { 12187, 10, -4 }, { -2671, 10, -4 }, { -17213, 10, -4 }, { -15912, 10, -4 }, { -23439, 10, -4 }, { -8228, 10, -4 }, { -34886, 10, -4 }, { -1156, 10, -4 }, { 9594, 10, -4 }, { -5042, 10, -4 }, { 16458, 10, -4 }, { 1822, 10, -4 }, { 12571, 10, -4 }, { 30123, 10, -4 }, { 6924, 10, -4 }, { -3309, 10, -4 }, { -12518, 10, -4 }, { -4691, 10, -4 }, { 9162, 10, -4 }, { 16841, 10, -4 }, { 2864, 10, -4 }, { 15365, 10, -4 }, { 24249, 10, -4 }, { 6099, 10, -4 }, { 19426, 10, -4 }, { -16385, 10, -4 }, { -16381, 10, -4 }, { 6422, 10, -4 }, { 6765, 10, -4 }, { -28339, 10, -4 }, { -14736, 10, -4 }, { 18003, 10, -4 }, { 15325, 10, -4 }, { -6721, 10, -4 }, { -5538, 10, -4 }, { -12446, 10, -4 }, { -27939, 10, -4 }, { -37978, 10, -4 }, { -43441, 10, -4 }, { -32352, 10, -4 }, { 12792, 10, -4 }, { -13362, 10, -4 }, { 24708, 10, -4 }, { -1251, 10, -4 }, { 38153, 10, -4 }, { 26745, 10, -4 }, { 34273, 10, -4 } }, z { { -5964, 10, -4 }, { -28, 10, -4 }, { 21411, 10, -4 }, { 7227, 10, -4 }, { 2352, 10, -4 }, { 4826, 10, -4 }, { -4801, 10, -4 }, { -966, 10, -3 }, { -53, 10, -3 }, { -143, 10, -4 }, { -9564, 10, -4 }, { 13697, 10, -4 }, { -905, 10, -3 }, { 13748, 10, -4 }, { 3721, 10, -4 }, { -535, 10, -4 }, { 9695, 10, -4 }, { -5183, 10, -4 }, { -9308, 10, -4 }, { -595, 10, -3 }, { -7885, 10, -4 }, { -12946, 10, -4 }, { -6004, 10, -4 }, { 4246, 10, -4 }, { -1525, 10, -4 }, { 12108, 10, -4 }, { -521, 10, -4 }, { -9014, 10, -4 }, { 8943, 10, -4 }, { -8043, 10, -4 }, { 9916, 10, -4 }, { 1423, 10, -4 }, { -6661, 10, -4 }, { -10114, 10, -4 }, { -1993, 10, -3 }, { -6494, 10, -4 }, { 18383, 10, -4 }, { 19853, 10, -4 }, { -13255, 10, -4 }, { -15381, 10, -4 }, { 23969, 10, -4 }, { 10243, 10, -4 }, { 14167, 10, -4 }, { 2971, 10, -4 }, { -4324, 10, -4 }, { 9631, 10, -4 }, { -15453, 10, -4 }, { -1544, 10, -4 }, { -869, 10, -3 }, { -19789, 10, -4 }, { -13844, 10, -4 }, { 3783, 10, -4 }, { -4545, 10, -4 }, { -18316, 10, -4 }, { -22827, 10, -4 }, { -14798, 10, -4 }, { 9053, 10, -4 }, { 10835, 10, -4 }, { 22749, 10, -4 }, { -16464, 10, -4 }, { 15738, 10, -4 }, { -14946, 10, -4 }, { 17303, 10, -4 }, { -4987, 10, -4 }, { -17079, 10, -4 }, { -4527, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031A8E3A00000001" }, { 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 { 768625, 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 { 508, 10, -1 } }, { 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 18113898248145856897", "10162869 55 12679459794925274496", "10299344 5 16805320015670217378", "10674148 151 18261108604493285624", "11135609 99 8141788492353521713", "11181472 205 18411704253821035056", "11211813 128 11746932079990837496", "11211813 89 18060703909969909144", "11409948 35 18200879449273828254", "11409948 41 15338847404642972444", "1361 4 9727370025429093933", "14294032 229 18188490151772299116", "14856354 85 17458624574650777023", "14918687 75 14707219850812239913", "15142383 8 18201718475344860472", "15183329 4 16773804722979714382", "15289351 153 17703508805004995939", "15320295 40 13183022912562736186", "15350500 55 18410571748481312141", "15444296 121 17603873359625885099", "15461852 350 17917424372121649479", "1577012 14 18343011186802261847", "15890870 6 18409165486073533021", "15979999 66 11671777178355867995", "16087824 20 18340206298206577397", "18335252 114 16988560199507000600", "18335252 98 11746932088612368424", "19315958 150 18336551529670732383", "20105231 36 15936407832528471634", "20156587 128 14907907025424655633", "2026 5 8935010273691698513", "20737093 207 13542467506221785812", "21033648 29 18129930303740475170", "21049683 271 11818996288405612910", "21150785 3 12607407693491381950", "21585482 111 18269838606697003201", "21792934 111 17561075909750975360", "21895431 317 11887684940351019460", "21987483 16 8286206042085646236", "22149856 69 13912591711622474180", "23424782 7 11241965975903006578", "23522609 53 17024045906643901343", "23524908 199 16988566762755060636", "24771293 8 18335138666894693349", "249057 25 13398359030984569418", "2747138 104 12685088190025411830", "28498 318 17918278654186114238", "3178227 256 14418134028654202134", "335507 130 13045945715601476266", "3552219 110 16226046674253328148", "3633792 109 16271933696289102734", "4144715 1 18047751791194770330", "437795 83 17632297810322517337", "439807 62 18341896273985991698", "4461854 278 14201404876076384633", "45270241 37 18261399975628488732", "474113 269 16702028526999515566", "4760202 170 16701730653674444400", "5028188 123 18335144254262172758", "54039377 194 8430311329886675577", "57303763 176 16844179947740789384", "59682541 35 12324243879873760436", "6009941 240 18411141371822427075", "6086070 43 16988554757873503674", "6201320 82 17273144497657599617", "636775 8 9871745802440276189", "6371380 46 17917990620493999906", "6394761 36 17775286075650165408", "9663363 56 7925912570300667713", "9962374 69 12108081019292666467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63483, 10, -2 }, { 3417, 10, -2 }, { 249, 10, -2 }, { 128, 10, -2 }, { 462, 10, -2 }, { 93, 10, -2 }, { -31, 10, -2 }, { -2294, 10, -2 }, { 177, 10, -2 }, { -532, 10, -2 }, { -18, 10, -2 }, { 7, 10, -1 }, { 0, 10, 0 }, { 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 { 1361826, 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 { 3504, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 49, 10, 11, 61, 72, 50, 34, 64, 44, 22, 79, 39, 75, 32, 78, 51, 68, 15, 52, 45, 36, 69, 30, 27, 9, 82, 57, 54, 4, 74, 62, 28, 14, 35, 60, 77, 21, 71, 31, 58, 37, 26, 65, 19, 16, 66, 70, 25, 47, 38, 53, 76, 5, 7, 81, 59, 3, 46, 40, 63, 23, 83, 67, 56, 24, 41, 80, 20, 43, 17, 2, 12, 18, 13, 8, 42, 29, 33, 6, 48, 73 } } } } }, 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 -0.56", "10 0.06", "13 0.3", "14 0.3", "17 0.57", "18 0.27", "19 0.27", "2 -0.56", "20 0.28", "21 0.28", "22 0.45", "23 0.05", "24 -0.04", "25 0.43", "26 0.18", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.28", "5 -0.36", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.81", "8 -0.57", "9 0.56" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 cation", "5 1 2 9 20 21 rings", "5 4 8 23 24 25 rings", "6 27 28 29 30 31 32 rings", "6 6 9 11 12 13 14 rings", "6 7 10 15 16 18 19 rings" } } }, count { heavy-atom 33, 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 1 } } }