PC-Compounds ::= { { id { id cid 66525074 }, 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 { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 20, 16, 6, 7, 8, 12, 13, 39, 16, 17, 40, 12, 14, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 11, 29, 30, 31, 32, 33, 34, 15, 16, 35, 36, 37, 38, 17, 18, 19, 20, 41, 21, 42, 21, 43 }, order { 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 12, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 16, below 35, 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 }, conformers { { x { { -5244, 10, -3 }, { -3412, 10, -4 }, { 35114, 10, -4 }, { -2047, 10, -4 }, { -25895, 10, -4 }, { 21994, 10, -4 }, { 37644, 10, -4 }, { 45644, 10, -4 }, { 5112, 10, -3 }, { 59384, 10, -4 }, { 62496, 10, -4 }, { 11365, 10, -4 }, { -11899, 10, -4 }, { 19672, 10, -4 }, { -25914, 10, -4 }, { -12677, 10, -4 }, { -33691, 10, -4 }, { -31504, 10, -4 }, { -47093, 10, -4 }, { -4507, 10, -3 }, { -52793, 10, -4 }, { 21575, 10, -4 }, { 30304, 10, -4 }, { 37376, 10, -4 }, { 45802, 10, -4 }, { 44345, 10, -4 }, { 52992, 10, -4 }, { 50843, 10, -4 }, { 59688, 10, -4 }, { 67112, 10, -4 }, { 63898, 10, -4 }, { 71876, 10, -4 }, { 13829, 10, -4 }, { 11343, 10, -4 }, { -9688, 10, -4 }, { 2146, 10, -3 }, { 25851, 10, -4 }, { 9414, 10, -4 }, { -415, 10, -3 }, { -29429, 10, -4 }, { -2548, 10, -3 }, { -53019, 10, -4 }, { -63337, 10, -4 } }, y { { -29695, 10, -4 }, { 27378, 10, -4 }, { -199, 10, -3 }, { -1897, 10, -4 }, { 21827, 10, -4 }, { -7528, 10, -4 }, { -3114, 10, -4 }, { -8672, 10, -4 }, { 3076, 10, -4 }, { -2661, 10, -4 }, { -3142, 10, -4 }, { -484, 10, -4 }, { 4678, 10, -4 }, { -5845, 10, -4 }, { -14, 10, -3 }, { 19412, 10, -4 }, { 10373, 10, -4 }, { -1261, 10, -3 }, { 8962, 10, -4 }, { -14311, 10, -4 }, { -3619, 10, -4 }, { -18286, 10, -4 }, { 2385, 10, -4 }, { -13603, 10, -4 }, { -19465, 10, -4 }, { -7295, 10, -4 }, { 1706, 10, -4 }, { 13893, 10, -4 }, { 7752, 10, -4 }, { -8097, 10, -4 }, { -13566, 10, -4 }, { 2129, 10, -4 }, { 10166, 10, -4 }, { -4755, 10, -4 }, { 4149, 10, -4 }, { 4464, 10, -4 }, { -12588, 10, -4 }, { -8407, 10, -4 }, { -11868, 10, -4 }, { 30703, 10, -4 }, { -20789, 10, -4 }, { 1722, 10, -3 }, { -5044, 10, -4 } }, z { { 4802, 10, -4 }, { 1173, 10, -4 }, { -2552, 10, -4 }, { -2921, 10, -4 }, { -2782, 10, -4 }, { -5892, 10, -4 }, { 11882, 10, -4 }, { -10327, 10, -4 }, { 15618, 10, -4 }, { -7317, 10, -4 }, { 7597, 10, -4 }, { 2673, 10, -4 }, { 5537, 10, -4 }, { -20907, 10, -4 }, { 3232, 10, -4 }, { 1183, 10, -4 }, { -1588, 10, -4 }, { 5318, 10, -4 }, { -457, 10, -3 }, { 2375, 10, -4 }, { -2534, 10, -4 }, { -366, 10, -3 }, { 17846, 10, -4 }, { 15119, 10, -4 }, { -8318, 10, -4 }, { -21096, 10, -4 }, { 2633, 10, -3 }, { 13777, 10, -4 }, { -10773, 10, -4 }, { -12869, 10, -4 }, { 1071, 10, -3 }, { 9659, 10, -4 }, { 3453, 10, -4 }, { 12779, 10, -4 }, { 16265, 10, -4 }, { -2418, 10, -3 }, { -2692, 10, -3 }, { -23764, 10, -4 }, { -3486, 10, -4 }, { -6153, 10, -4 }, { 9142, 10, -4 }, { -8334, 10, -4 }, { -4791, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F7179200000002" }, { 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 { 406884, 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 { 40685, 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 18201706385196493778", "10912923 1 17676209057080386776", "11089746 13 17095530599964110572", "11315181 36 18041000647955515036", "12107183 9 17249193714797351616", "12166972 35 17458348575809499740", "12236239 1 17458344130745129746", "12403259 415 17775563118368423720", "12596602 18 18040713684690984768", "12616971 3 17240494593351424085", "12730499 353 17489590065722473318", "13288520 33 18408604777786760243", "13402501 40 18131069342036808306", "13533116 47 17385998430749249762", "13740256 8 18338238271113036227", "13782708 43 17917159286787912094", "13911882 115 17918002654665316190", "1420 363 18060139838481325750", "14386348 63 18131354094120863199", "14848160 23 18342457040988263766", "15183329 4 13984652646786326850", "15188451 53 18114172064732194506", "15961568 22 18335422413503785452", "16988056 13 14322360170515772308", "17138139 8 17459462436802199619", "17349148 13 17603592919419554082", "1768 85 17058916944115908496", "17844677 252 16845296016646910768", "18681886 176 18334017229015544676", "18927931 339 18409171021795754215", "192875 21 16950289494184611292", "19489759 90 18187644682626004161", "200 152 16443063889438472765", "20374829 77 18335419093282029307", "20511986 3 17313372440248771042", "21033648 29 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}, { -388, 10, -2 }, { 16, 10, -2 }, { 173, 10, -2 }, { -22, 10, -2 }, { 108, 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 { 862553, 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 { 2363, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 8, 94, 40, 43, 26, 24, 90, 95, 66, 42, 54, 60, 100, 83, 1, 45, 96, 63, 67, 32, 92, 36, 11, 84, 70, 48, 55, 44, 102, 23, 75, 56, 93, 51, 18, 38, 89, 22, 68, 50, 78, 33, 21, 34, 65, 52, 10, 86, 27, 25, 17, 30, 69, 71, 12, 3, 5, 28, 64, 72, 16, 79, 99, 74, 13, 35, 9, 7, 15, 76, 47, 91, 98, 31, 85, 19, 97, 87, 14, 29, 101, 88, 6, 53, 4, 59, 20, 80, 81, 39, 41, 49, 57, 37, 77, 82, 58, 73, 62, 46, 61 } } } } }, 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 { "22", "1 -0.18", "12 0.27", "13 0.47", "15 -0.14", "16 0.57", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.18", "21 -0.15", "3 -0.81", "39 0.36", "4 -0.9", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.55", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { 56, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 donor", "5 5 13 15 16 17 rings", "6 15 17 18 19 20 21 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }