PC-Compounds ::= { { id { id cid 10091294 }, 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 }, element { f, o, o, o, o, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 14, 6, 18, 13, 16, 9, 26, 9, 7, 8, 9, 11, 29, 30, 10, 12, 13, 31, 32, 33, 34, 14, 35, 15, 15, 36, 17, 37, 38, 20, 22, 39, 40, 41, 20, 21, 24, 42, 23, 25, 23, 43, 44, 27, 45, 28, 46, 47, 48, 49, 28, 50, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 7, below 9, parity counterclockwise, 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 }, conformers { { x { { 30595, 10, -4 }, { 36235, 10, -4 }, { -6535, 10, -4 }, { 3686, 10, -3 }, { 32409, 10, -4 }, { 3864, 10, -3 }, { 54021, 10, -4 }, { 29351, 10, -4 }, { 35647, 10, -4 }, { 15588, 10, -4 }, { 62623, 10, -4 }, { 34422, 10, -4 }, { 6985, 10, -4 }, { 2573, 10, -3 }, { 11966, 10, -4 }, { -10957, 10, -4 }, { -25862, 10, -4 }, { 38347, 10, -4 }, { -47269, 10, -4 }, { -33232, 10, -4 }, { -53927, 10, -4 }, { -32409, 10, -4 }, { -46349, 10, -4 }, { -54845, 10, -4 }, { -67965, 10, -4 }, { 34044, 10, -4 }, { -68785, 10, -4 }, { -75332, 10, -4 }, { 57211, 10, -4 }, { 56535, 10, -4 }, { 12191, 10, -4 }, { 60579, 10, -4 }, { 73213, 10, -4 }, { 61158, 10, -4 }, { 45037, 10, -4 }, { 5235, 10, -4 }, { -7736, 10, -4 }, { -7041, 10, -4 }, { 48982, 10, -4 }, { 33196, 10, -4 }, { 34308, 10, -4 }, { -28027, 10, -4 }, { -26784, 10, -4 }, { -51256, 10, -4 }, { -4994, 10, -3 }, { -73293, 10, -4 }, { 40997, 10, -4 }, { 35385, 10, -4 }, { 23692, 10, -4 }, { -74526, 10, -4 }, { -86184, 10, -4 } }, y { { 37852, 10, -4 }, { -7829, 10, -4 }, { 12526, 10, -4 }, { -17144, 10, -4 }, { -28932, 10, -4 }, { -5178, 10, -4 }, { -2558, 10, -4 }, { 5476, 10, -4 }, { -18604, 10, -4 }, { 4005, 10, -4 }, { -14412, 10, -4 }, { 16909, 10, -4 }, { 13975, 10, -4 }, { 2687, 10, -3 }, { 25397, 10, -4 }, { 603, 10, -4 }, { 538, 10, -4 }, { 3819, 10, -4 }, { -5206, 10, -4 }, { -5068, 10, -4 }, { 416, 10, -4 }, { 6069, 10, -4 }, { 6015, 10, -4 }, { -10808, 10, -4 }, { 279, 10, -4 }, { -28828, 10, -4 }, { -10858, 10, -4 }, { -5325, 10, -4 }, { 6346, 10, -4 }, { -587, 10, -4 }, { -505, 10, -3 }, { -17345, 10, -4 }, { -11686, 10, -4 }, { -23118, 10, -4 }, { 18504, 10, -4 }, { 33179, 10, -4 }, { -8274, 10, -4 }, { -21, 10, -4 }, { 5837, 10, -4 }, { 12785, 10, -4 }, { 1752, 10, -4 }, { -9349, 10, -4 }, { 10488, 10, -4 }, { 10399, 10, -4 }, { -15189, 10, -4 }, { 4546, 10, -4 }, { -36866, 10, -4 }, { -26302, 10, -4 }, { -32005, 10, -4 }, { -1522, 10, -3 }, { -5367, 10, -4 } }, z { { -16509, 10, -4 }, { 18796, 10, -4 }, { -1001, 10, -4 }, { -15752, 10, -4 }, { 3528, 10, -4 }, { 4791, 10, -4 }, { 358, 10, -3 }, { 42, 10, -4 }, { -2217, 10, -4 }, { 1773, 10, -4 }, { 7876, 10, -4 }, { -6134, 10, -4 }, { -2686, 10, -4 }, { -10581, 10, -4 }, { -8853, 10, -4 }, { 5366, 10, -4 }, { 5955, 10, -4 }, { 26499, 10, -4 }, { -4074, 10, -4 }, { -448, 10, -3 }, { 7076, 10, -4 }, { 16919, 10, -4 }, { 17491, 10, -4 }, { -14489, 10, -4 }, { 7481, 10, -4 }, { -23517, 10, -4 }, { -13922, 10, -4 }, { -2959, 10, -4 }, { 9091, 10, -4 }, { -6931, 10, -4 }, { 6675, 10, -4 }, { 18216, 10, -4 }, { 7246, 10, -4 }, { 1415, 10, -4 }, { -7677, 10, -4 }, { -12334, 10, -4 }, { -244, 10, -4 }, { 15609, 10, -4 }, { 28022, 10, -4 }, { 22976, 10, -4 }, { 36473, 10, -4 }, { -13032, 10, -4 }, { 25102, 10, -4 }, { 26156, 10, -4 }, { -23157, 10, -4 }, { 15954, 10, -4 }, { -20917, 10, -4 }, { -34067, 10, -4 }, { -21954, 10, -4 }, { -22044, 10, -4 }, { -2523, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0099FB1E00000001" }, { 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 { 937937, 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 { 35558, 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 { "10 15 14692564442285686464", "10670039 82 14562800020310498255", "10673678 19 16010458965327433500", "11059845 2 16697258698389709811", "11505856 67 15808077593447045708", "12166972 35 18341891900575401657", "12236239 1 18272371992970958025", "12596602 18 17203324520147513323", "12616971 3 18411987979513544185", "12623949 98 17631178485556638598", "13150687 139 18191609625838332236", "13533116 47 17775569719369420511", "1361 2 18343023259475737679", "13617811 41 14418130738883612439", "13782708 43 17386012823380136435", "13914758 101 18409446948318244557", "14211702 104 18339932618875077435", "14251740 57 17846224306442284238", "14347332 77 18410011010225298541", "15119646 104 18343021099412187951", "15183329 4 17603860084166705833", "15250474 111 18130505340307133839", "1577012 14 18342747347267165049", "17349148 13 18273220807083333793", "17818456 19 17700149711315383697", "17844677 252 18040435490980078829", "17857418 61 18202282507292560187", "1813 80 18337403625549111396", "18222031 100 18334570235645117208", "19315092 285 18127962015108941826", "20028762 73 18343018886945679975", "20369508 70 17675918807401296048", "20511986 3 18131339835082654533", "20645477 70 18114466746379730489", "22061861 79 17822007632018442659", "221357 26 17748818623061844973", "2215653 11 17240759597392285609", "22224240 67 18201430403346005818", "2303208 19 16877950464557765017", "23081809 10 18271812367496485457", "23559900 14 15574708101940007305", "29717793 49 18409730664692799405", "3004659 81 18409445912212839313", "34797466 226 15719403858130815511", "3886686 26 15835110714887253231", "394071 54 18335709359482113496", "46194498 28 18113334232217964949", "513532 50 16845303726366291526", "5372103 7 16300389152649395230", "9841814 1 17894908538484991504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54548, 10, -2 }, { 1829, 10, -2 }, { 272, 10, -2 }, { 188, 10, -2 }, { 2559, 10, -2 }, { 24, 10, -2 }, { -29, 10, -2 }, { -751, 10, -2 }, { -1, 10, 0 }, { -487, 10, -2 }, { 206, 10, -2 }, { -119, 10, -2 }, { 13, 10, -2 }, { -172, 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 { 1179482, 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 { 3016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 73, 110, 174, 93, 66, 168, 204, 212, 97, 98, 122, 181, 92, 121, 88, 101, 27, 95, 127, 103, 120, 148, 62, 219, 22, 166, 42, 169, 189, 100, 53, 39, 206, 81, 207, 58, 151, 160, 85, 213, 96, 111, 215, 87, 104, 203, 201, 159, 34, 106, 112, 221, 5, 117, 116, 29, 17, 30, 199, 56, 115, 171, 55, 61, 162, 208, 200, 123, 192, 179, 43, 152, 12, 198, 25, 140, 105, 193, 107, 155, 209, 218, 90, 86, 109, 205, 146, 44, 89, 161, 57, 211, 145, 118, 46, 223, 133, 224, 64, 4, 130, 75, 102, 60, 50, 163, 182, 72, 67, 41, 54, 150, 125, 68, 222, 196, 135, 195, 220, 144, 128, 7, 33, 74, 197, 178, 119, 113, 19, 76, 184, 15, 214, 191, 143, 59, 183, 11, 21, 190, 2, 139, 132, 108, 188, 13, 202, 134, 48, 216, 180, 165, 20, 77, 114, 172, 156, 194, 124, 6, 177, 82, 154, 136, 14, 45, 40, 175, 187, 153, 26, 186, 185, 217, 149, 28, 131, 170, 176, 91, 94, 69, 47, 35, 8, 167, 3, 70, 157, 24, 142, 147, 32, 158, 137, 52, 99, 164, 126, 210, 10, 65, 141, 9, 83, 31, 138, 37, 51, 84, 16, 36, 173, 79, 78, 18, 49, 71, 129, 23, 63, 38 } } } } }, 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 { "34", "1 -0.19", "10 -0.15", "12 -0.15", "13 0.08", "14 0.19", "15 -0.15", "16 0.42", "17 -0.14", "18 0.28", "2 -0.56", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 -0.15", "28 -0.15", "3 -0.36", "31 0.15", "35 0.15", "36 0.15", "4 -0.43", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.48", "8 -0.14", "9 0.66" } }, { 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 { 8, 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 { "7", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "6 17 19 20 21 22 23 rings", "6 19 21 24 25 27 28 rings", "6 8 10 12 13 14 15 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 1 } } }