PC-Compounds ::= { { id { id cid 70916850 }, 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, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 17, 14, 18, 19, 19, 26, 54, 26, 8, 9, 10, 14, 11, 12, 13, 15, 16, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 18, 46, 47, 48, 49, 20, 21, 22, 23, 26, 24, 50, 25, 51, 25, 52, 53 }, order { single, single, double, single, single, double, 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, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 14, parity any, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 1758, 10, -3 }, { 36397, 10, -4 }, { -10161, 10, -4 }, { -27787, 10, -4 }, { -44967, 10, -4 }, { -24966, 10, -4 }, { 35091, 10, -4 }, { 24908, 10, -4 }, { 36667, 10, -4 }, { 49117, 10, -4 }, { 1311, 10, -3 }, { 31668, 10, -4 }, { 18209, 10, -4 }, { 30059, 10, -4 }, { 46076, 10, -4 }, { 41419, 10, -4 }, { 1186, 10, -3 }, { -1903, 10, -4 }, { -22921, 10, -4 }, { -30464, 10, -4 }, { -35937, 10, -4 }, { -32021, 10, -4 }, { -42969, 10, -4 }, { -39053, 10, -4 }, { -44527, 10, -4 }, { -34482, 10, -4 }, { 26847, 10, -4 }, { 54146, 10, -4 }, { 48352, 10, -4 }, { 55792, 10, -4 }, { 7728, 10, -4 }, { 5726, 10, -4 }, { 16123, 10, -4 }, { 38781, 10, -4 }, { 24255, 10, -4 }, { 3701, 10, -3 }, { 25711, 10, -4 }, { 12594, 10, -4 }, { 11054, 10, -4 }, { 45676, 10, -4 }, { 43196, 10, -4 }, { 565, 10, -2 }, { 42164, 10, -4 }, { 34701, 10, -4 }, { 51354, 10, -4 }, { 18294, 10, -4 }, { 11018, 10, -4 }, { -6322, 10, -4 }, { -1102, 10, -4 }, { -27835, 10, -4 }, { -47239, 10, -4 }, { -40264, 10, -4 }, { -49976, 10, -4 }, { -43908, 10, -4 } }, y { { -12409, 10, -4 }, { -15624, 10, -4 }, { -15307, 10, -4 }, { -24791, 10, -4 }, { 7195, 10, -4 }, { -3425, 10, -4 }, { 4058, 10, -4 }, { 1589, 10, -3 }, { 1419, 10, -4 }, { 6707, 10, -4 }, { 1696, 10, -3 }, { 29794, 10, -4 }, { 13643, 10, -4 }, { -9143, 10, -4 }, { -10402, 10, -4 }, { 13349, 10, -4 }, { -2428, 10, -3 }, { -26433, 10, -4 }, { -15778, 10, -4 }, { -3638, 10, -4 }, { 4973, 10, -4 }, { -916, 10, -4 }, { 16307, 10, -4 }, { 10419, 10, -4 }, { 1903, 10, -3 }, { 2403, 10, -4 }, { -152, 10, -3 }, { 15244, 10, -4 }, { 8723, 10, -4 }, { -1921, 10, -4 }, { 752, 10, -3 }, { 24285, 10, -4 }, { 20335, 10, -4 }, { 30608, 10, -4 }, { 37742, 10, -4 }, { 32115, 10, -4 }, { 11752, 10, -4 }, { 22542, 10, -4 }, { 5372, 10, -4 }, { -12765, 10, -4 }, { -19493, 10, -4 }, { -8103, 10, -4 }, { 1048, 10, -3 }, { 21904, 10, -4 }, { 16737, 10, -4 }, { -3286, 10, -3 }, { -22979, 10, -4 }, { -35619, 10, -4 }, { -27179, 10, -4 }, { -7551, 10, -4 }, { 23287, 10, -4 }, { 12541, 10, -4 }, { 2787, 10, -3 }, { 5425, 10, -4 } }, z { { 2922, 10, -4 }, { 1565, 10, -3 }, { 573, 10, -3 }, { -564, 10, -3 }, { -25967, 10, -4 }, { -24011, 10, -4 }, { 891, 10, -4 }, { 4946, 10, -4 }, { -14727, 10, -4 }, { 7076, 10, -4 }, { -5148, 10, -4 }, { 5239, 10, -4 }, { 18747, 10, -4 }, { 739, 10, -3 }, { -1793, 10, -3 }, { -23127, 10, -4 }, { 8506, 10, -4 }, { 2511, 10, -4 }, { 101, 10, -3 }, { 5032, 10, -4 }, { -4478, 10, -4 }, { 18622, 10, -4 }, { -397, 10, -4 }, { 22705, 10, -4 }, { 13195, 10, -4 }, { -18746, 10, -4 }, { -18657, 10, -4 }, { 2446, 10, -4 }, { 17826, 10, -4 }, { 608, 10, -3 }, { -6321, 10, -4 }, { -1631, 10, -4 }, { -15061, 10, -4 }, { 13529, 10, -4 }, { 6726, 10, -4 }, { -3988, 10, -4 }, { 265, 10, -2 }, { 21855, 10, -4 }, { 18783, 10, -4 }, { -28628, 10, -4 }, { -12576, 10, -4 }, { -15519, 10, -4 }, { -33685, 10, -4 }, { -22807, 10, -4 }, { -20031, 10, -4 }, { 6276, 10, -4 }, { 19357, 10, -4 }, { 6525, 10, -4 }, { -8397, 10, -4 }, { 26148, 10, -4 }, { -755, 10, -3 }, { 33288, 10, -4 }, { 16377, 10, -4 }, { -35558, 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 "043A1AF200000001" }, { 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 { 92119, 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 { 45739, 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 { "10498660 4 18334568087913471173", "11135609 201 17316220304509655156", "11595378 159 14345801547597233951", "12363563 72 11024108733053453259", "12422481 6 17313648435438295992", "12553582 1 18338239271466207696", "12596599 1 18130780191884793007", "12633257 1 18411132511436309224", "13224815 77 18408880771630807731", "13583140 156 16805878468888150443", "13726171 33 16733565813743288356", "14341114 328 14851904572192775806", "14468879 13 17531512214653178021", "151778 21 17967822630241934874", "15342168 16 18266746784024664499", "1601671 61 18410019814791756002", "18186145 218 18412830213303428050", "18219364 16 18187361004800770579", "21475661 188 17466226336806517737", "21864079 5 18341896320027631715", "22749437 52 18340473577835573753", "235170 7 15123214559572842987", "23557571 272 16056296398298218091", "23559900 14 17846228747997214872", "312425 83 16845580820102034136", "3459 83 18057338192950005734", "469060 322 17460318986989093939", "474 4 18269830926814767595", "4921388 177 15051729803151839547", "5252454 2 18187656828872807390", "57724786 102 18042133054706065069", "5895379 119 17489581269006796720", "633830 44 18272658947524123904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49985, 10, -2 }, { 113, 10, -1 }, { 278, 10, -2 }, { 233, 10, -2 }, { 83, 10, -2 }, { 36, 10, -2 }, { -113, 10, -2 }, { -388, 10, -2 }, { -217, 10, -2 }, { -5, 10, -1 }, { 76, 10, -2 }, { 91, 10, -2 }, { -3, 10, -1 }, { -69, 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 { 1022699, 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 { 289, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 132, 159, 44, 168, 7, 109, 184, 95, 29, 122, 187, 18, 82, 107, 48, 69, 57, 96, 74, 94, 66, 84, 37, 24, 149, 174, 72, 142, 131, 19, 120, 93, 16, 112, 2, 156, 170, 180, 162, 171, 150, 191, 12, 10, 42, 157, 105, 161, 138, 185, 102, 101, 6, 91, 178, 114, 133, 23, 136, 21, 113, 33, 68, 43, 38, 26, 188, 169, 126, 51, 77, 58, 89, 145, 147, 15, 125, 124, 13, 76, 154, 100, 28, 27, 98, 62, 139, 79, 59, 35, 5, 86, 189, 9, 34, 54, 115, 190, 45, 186, 41, 117, 90, 183, 8, 22, 104, 167, 182, 103, 119, 47, 92, 163, 56, 143, 127, 123, 137, 141, 155, 61, 46, 165, 36, 50, 179, 39, 129, 97, 108, 110, 17, 14, 153, 144, 111, 49, 60, 52, 88, 4, 75, 87, 99, 118, 32, 81, 175, 121, 31, 106, 128, 83, 78, 73, 30, 152, 140, 158, 53, 148, 65, 176, 130, 67, 40, 166, 173, 3, 172, 25, 134, 177, 151, 164, 70, 11, 63, 85, 20, 135, 146, 116, 192, 80, 71, 55, 181, 64, 160 } } } } }, 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 { "23", "1 -0.43", "14 0.66", "17 0.28", "18 0.28", "19 0.63", "2 -0.57", "20 0.09", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.63", "3 -0.43", "4 -0.57", "5 -0.65", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.57", "7 0.06" } }, { 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 { 1, 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 { "9", "1 10 hydrophobe", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 26 anion", "3 9 15 16 hydrophobe", "4 8 11 12 13 hydrophobe", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }