PC-Compounds ::= { { id { id cid 56951837 }, 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 }, element { 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, c, c, 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, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 12, 5, 6, 30, 7, 18, 34, 9, 13, 29, 7, 11, 12, 10, 11, 14, 16, 17, 12, 15, 31, 32, 33, 19, 35, 20, 36, 21, 37, 22, 38, 24, 25, 20, 39, 40, 23, 41, 23, 42, 43, 26, 44, 27, 45, 28, 46, 28, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 9, bottom 13, below 29, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 23328, 10, -4 }, { 19183, 10, -4 }, { -1534, 10, -4 }, { -3782, 10, -4 }, { -10457, 10, -4 }, { 9045, 10, -4 }, { 8, 10, -1 }, { 34327, 10, -4 }, { -24557, 10, -4 }, { 33246, 10, -4 }, { 22329, 10, -4 }, { 2009, 10, -3 }, { -9367, 10, -4 }, { 46905, 10, -4 }, { 44739, 10, -4 }, { -2896, 10, -3 }, { -33147, 10, -4 }, { -12425, 10, -4 }, { 58336, 10, -4 }, { 57254, 10, -4 }, { -41955, 10, -4 }, { -46141, 10, -4 }, { -50544, 10, -4 }, { -24087, 10, -4 }, { -9395, 10, -4 }, { -32717, 10, -4 }, { -18024, 10, -4 }, { -29686, 10, -4 }, { -736, 10, -3 }, { -93, 10, -4 }, { -12373, 10, -4 }, { 931, 10, -4 }, { -15806, 10, -4 }, { -4878, 10, -4 }, { 48013, 10, -4 }, { 4416, 10, -3 }, { -22583, 10, -4 }, { -29842, 10, -4 }, { 68081, 10, -4 }, { 66156, 10, -4 }, { -45395, 10, -4 }, { -52828, 10, -4 }, { -6066, 10, -3 }, { -2657, 10, -3 }, { -404, 10, -4 }, { -41803, 10, -4 }, { -15669, 10, -4 }, { -36409, 10, -4 } }, y { { 2482, 10, -3 }, { -21652, 10, -4 }, { 17121, 10, -4 }, { -8096, 10, -4 }, { 22571, 10, -4 }, { 9011, 10, -4 }, { -2712, 10, -4 }, { 6145, 10, -4 }, { 17609, 10, -4 }, { -5972, 10, -4 }, { 14156, 10, -4 }, { -1095, 10, -3 }, { 37804, 10, -4 }, { 10779, 10, -4 }, { -13507, 10, -4 }, { 1507, 10, -3 }, { 15574, 10, -4 }, { -16731, 10, -4 }, { 3257, 10, -4 }, { -8872, 10, -4 }, { 10495, 10, -4 }, { 11, 10, -1 }, { 846, 10, -3 }, { -21212, 10, -4 }, { -20872, 10, -4 }, { -29833, 10, -4 }, { -29493, 10, -4 }, { -33972, 10, -4 }, { 19292, 10, -4 }, { 22876, 10, -4 }, { 41969, 10, -4 }, { 4101, 10, -3 }, { 42268, 10, -4 }, { -8049, 10, -4 }, { 20209, 10, -4 }, { -23, 10, -1 }, { 16697, 10, -4 }, { 17518, 10, -4 }, { 6862, 10, -4 }, { -14725, 10, -4 }, { 8539, 10, -4 }, { 9408, 10, -4 }, { 4895, 10, -4 }, { -1806, 10, -3 }, { -1759, 10, -3 }, { -33312, 10, -4 }, { -32716, 10, -4 }, { -4068, 10, -3 } }, z { { 11975, 10, -4 }, { -13951, 10, -4 }, { 4627, 10, -4 }, { -9459, 10, -4 }, { -5236, 10, -4 }, { 1509, 10, -4 }, { -5031, 10, -4 }, { 3069, 10, -4 }, { -2855, 10, -4 }, { -3685, 10, -4 }, { 5986, 10, -4 }, { -8018, 10, -4 }, { -5107, 10, -4 }, { 7138, 10, -4 }, { -6397, 10, -4 }, { 10134, 10, -4 }, { -13654, 10, -4 }, { -2686, 10, -4 }, { 4425, 10, -4 }, { -2335, 10, -4 }, { 12326, 10, -4 }, { -11464, 10, -4 }, { 1526, 10, -4 }, { -8891, 10, -4 }, { 10284, 10, -4 }, { -2126, 10, -4 }, { 1705, 10, -3 }, { 10844, 10, -4 }, { -15257, 10, -4 }, { 12895, 10, -4 }, { 4579, 10, -4 }, { -7041, 10, -4 }, { -12763, 10, -4 }, { -19557, 10, -4 }, { 12427, 10, -4 }, { -11656, 10, -4 }, { 18776, 10, -4 }, { -23821, 10, -4 }, { 7586, 10, -4 }, { -4446, 10, -4 }, { 2244, 10, -3 }, { -19872, 10, -4 }, { 323, 10, -3 }, { -18993, 10, -4 }, { 15426, 10, -4 }, { -6954, 10, -4 }, { 2715, 10, -3 }, { 16114, 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 "0365041D00000001" }, { 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 { 1039559, 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 { 50771, 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 { "10119406 146 18051707555418634710", "10675989 125 16892003013203584253", "108634 29 18341056207598352590", "10906281 52 18129677317514180964", "1100329 8 18335142024757570229", "11135609 12 18189339142061839977", "12035758 1 18338250309858803785", "12293681 25 17986414225080126926", "12422481 6 18195269908388927163", "12633257 1 18410848841974040136", "12788726 201 18267859493617754944", "13140716 1 18340488975362284712", "13402501 40 18413671300838080061", "14787075 74 18272365313505781700", "14790565 3 17474111376686257272", "14866123 147 18334852775711018074", "15209289 33 18201721687437501193", "15361156 5 18341898511051893980", "17349148 13 17988359261296777056", "17627616 140 18042957680164803275", "19591789 44 18049161060027135634", "21033648 144 18341882018130102748", "21033648 29 18189881059281617445", "21236236 1 18412261774286960646", "22182313 1 18060153037359042558", "23559900 14 18341325669646618016", "24893992 56 17752203041288390459", "3052486 1 18187366562124448322", "3380486 145 18269853019677924603", "3383291 50 18122623843275500522", "350125 39 18199188571661089584", "392239 28 18339373989526049585", "4015057 19 18059562611803834032", "404807 14 15189412615607216023", "469060 322 17312820507367006007", "5104073 3 18341323479566251408", "56638632 10 16194791097359774777", "70251023 43 17764857383934023855", "7226269 152 18335700516112464438", "9709674 26 18340763853036613342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55453, 10, -2 }, { 1068, 10, -2 }, { 395, 10, -2 }, { 128, 10, -2 }, { 964, 10, -2 }, { 94, 10, -2 }, { -1, 10, -1 }, { -44, 10, -2 }, { -33, 10, -2 }, { -395, 10, -2 }, { -51, 10, -2 }, { -66, 10, -2 }, { 28, 10, -2 }, { 158, 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 { 1226654, 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 { 2951, 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, 14, 33, 16, 54, 4, 52, 40, 41, 39, 31, 42, 26, 13, 2, 48, 53, 10, 55, 35, 27, 7, 44, 12, 51, 18, 38, 43, 8, 36, 29, 37, 25, 49, 57, 17, 50, 56, 28, 34, 45, 24, 11, 3, 46, 6, 9, 21, 20, 23, 5, 32, 47, 22, 30, 15, 58, 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 { "43", "1 -0.57", "10 0.09", "11 0.47", "12 0.47", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.87", "30 0.4", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.51", "6 0.11", "7 0.11", "8 0.09", "9 -0.14" } }, { 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 { 5, 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 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 18 24 25 26 27 28 rings", "6 6 7 8 10 11 12 rings", "6 8 10 14 15 19 20 rings", "6 9 16 17 21 22 23 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 22 } } }