PC-Compounds ::= { { id { id cid 70093793 }, 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 }, element { f, o, n, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 9, 9, 10, 33, 5, 7, 8, 22, 6, 23, 24, 9, 25, 26, 27, 28, 29, 30, 31, 32, 12, 14, 12, 13, 15, 34, 17, 18, 16, 35, 16, 36, 37, 19, 38, 20, 39, 21, 21, 40, 41 }, order { single, double, 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, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 66576, 10, -4 }, { -32183, 10, -4 }, { -16615, 10, -4 }, { -65153, 10, -4 }, { -54197, 10, -4 }, { -40012, 10, -4 }, { -63549, 10, -4 }, { -79237, 10, -4 }, { -29336, 10, -4 }, { -4175, 10, -4 }, { 19979, 10, -4 }, { 7717, 10, -4 }, { 32312, 10, -4 }, { -3803, 10, -4 }, { 20349, 10, -4 }, { 8458, 10, -4 }, { 43727, 10, -4 }, { 32782, 10, -4 }, { 55612, 10, -4 }, { 44667, 10, -4 }, { 56082, 10, -4 }, { -63996, 10, -4 }, { -55645, 10, -4 }, { -55358, 10, -4 }, { -38535, 10, -4 }, { -38243, 10, -4 }, { -54548, 10, -4 }, { -7201, 10, -3 }, { -63112, 10, -4 }, { -80598, 10, -4 }, { -86823, 10, -4 }, { -81086, 10, -4 }, { -16009, 10, -4 }, { 708, 10, -3 }, { -12563, 10, -4 }, { 29648, 10, -4 }, { 8754, 10, -4 }, { 43767, 10, -4 }, { 24244, 10, -4 }, { 4506, 10, -3 }, { 6534, 10, -3 } }, y { { -691, 10, -4 }, { -16898, 10, -4 }, { 687, 10, -4 }, { 10985, 10, -4 }, { 186, 10, -4 }, { 5899, 10, -4 }, { 193, 10, -2 }, { 505, 10, -3 }, { -4968, 10, -4 }, { -6056, 10, -4 }, { -5416, 10, -4 }, { 1235, 10, -4 }, { 2148, 10, -4 }, { -2, 10, 0 }, { -19359, 10, -4 }, { -26651, 10, -4 }, { -3025, 10, -4 }, { 14623, 10, -4 }, { 4276, 10, -4 }, { 21923, 10, -4 }, { 16752, 10, -4 }, { 17659, 10, -4 }, { -5882, 10, -4 }, { -6674, 10, -4 }, { 12126, 10, -4 }, { 12105, 10, -4 }, { 25508, 10, -4 }, { 26161, 10, -4 }, { 12947, 10, -4 }, { -79, 10, -3 }, { 12946, 10, -4 }, { -1562, 10, -4 }, { 10846, 10, -4 }, { 12088, 10, -4 }, { -2633, 10, -3 }, { -24974, 10, -4 }, { -37509, 10, -4 }, { -12553, 10, -4 }, { 18918, 10, -4 }, { 31605, 10, -4 }, { 22426, 10, -4 } }, z { { -10604, 10, -4 }, { 1079, 10, -4 }, { 1246, 10, -4 }, { 665, 10, -4 }, { 1269, 10, -4 }, { 1339, 10, -4 }, { -12085, 10, -4 }, { 1218, 10, -4 }, { 1177, 10, -4 }, { 1141, 10, -4 }, { 1168, 10, -4 }, { 1257, 10, -4 }, { 1296, 10, -4 }, { 937, 10, -4 }, { 964, 10, -4 }, { 85, 10, -3 }, { -4828, 10, -4 }, { 7521, 10, -4 }, { -4729, 10, -4 }, { 7622, 10, -4 }, { 1495, 10, -4 }, { 9299, 10, -4 }, { 10302, 10, -4 }, { -7226, 10, -4 }, { 1024, 10, -3 }, { -7506, 10, -4 }, { -11791, 10, -4 }, { -13297, 10, -4 }, { -20997, 10, -4 }, { 10381, 10, -4 }, { 112, 10, -3 }, { -7315, 10, -4 }, { 1387, 10, -4 }, { 1104, 10, -4 }, { 848, 10, -4 }, { 1201, 10, -4 }, { 762, 10, -4 }, { -10049, 10, -4 }, { 12689, 10, -4 }, { 12531, 10, -4 }, { 1585, 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 "042D8BE100000002" }, { 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 { 585384, 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 { 25372, 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 17967816046710866785", "106641 1 10953746629570228630", "10763959 59 18333734641247230748", "12403259 415 18341053037690662706", "12730499 353 18409451358189361067", "13533116 47 17531237310517618450", "14251757 52 17530974626598106980", "14251764 18 11674879987599981711", "14461889 52 17894639171268878635", "14528608 73 18272083907564682079", "14933364 13 18411702080488357913", "15048467 5 18408604760332558469", "15183329 4 17918280835074750936", "15475509 35 16082199702637678082", "15961568 22 18114181896107728773", "16079462 125 17968087591675917645", "17980427 23 17458631189153387247", "18335252 114 18271802402249238260", "18335252 98 18409453596911976707", "19784866 240 9943806712113783299", "20157964 124 18273497857932597206", "20281389 69 18259701186269999897", "20645477 56 18260264136444681535", "21033648 29 18339070622732103848", "21049683 118 18191284148019425146", "21150785 3 14045739348431147992", "21279426 13 18271814540290838814", "221357 26 17989209226872299656", "22224240 67 18040152937934668411", "23402539 116 18201437025605314302", "23522609 53 9582392953629312099", "23559900 14 18131347557122746744", "2838139 119 18411128135102115557", "2916195 48 18186516580345255689", "293599 30 18410292523265565571", "29717793 49 16917355826898506076", "300161 21 18407755933187685115", "335352 9 18342181060155394270", "34797466 226 17989210322389049453", "3545911 37 18409450284853387569", "4073 2 18114186379610461019", "4340502 62 16587740932298738274", "465052 167 8358258167727710520", "5104073 3 18187931638783066011", "59682541 35 18186812392292027249", "59682541 52 17489039192942554980", "59755656 215 18410577253721842412", "59755656 520 18259980496341009451", "6025842 7 18271525290933374887", "633830 44 18270672177610905054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41405, 10, -2 }, { 19, 10, 0 }, { 226, 10, -2 }, { 8, 10, -1 }, { 2268, 10, -2 }, { 63, 10, -2 }, { -9, 10, -2 }, { -1225, 10, -2 }, { -282, 10, -2 }, { -98, 10, -2 }, { 13, 10, -2 }, { -14, 10, -2 }, { -23, 10, -2 }, { 119, 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 { 871209, 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 { 2343, 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, 25, 77, 35, 56, 41, 63, 81, 22, 74, 54, 28, 26, 68, 52, 42, 7, 50, 11, 29, 73, 76, 37, 44, 69, 43, 9, 5, 47, 61, 3, 48, 66, 58, 64, 8, 62, 53, 12, 1, 80, 79, 72, 49, 10, 24, 75, 45, 57, 55, 67, 4, 15, 38, 71, 23, 60, 14, 46, 36, 78, 16, 51, 59, 13, 65, 6, 33, 31, 70, 17, 19, 34, 18, 21, 40, 30, 32, 39, 27, 20 } } } } }, 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 { "24", "1 -0.19", "10 0.12", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.55", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "6 0.06", "9 0.57" } }, { 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 { 6, 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 { "5", "1 2 acceptor", "1 3 donor", "3 4 7 8 hydrophobe", "6 10 11 12 14 15 16 rings", "6 13 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 3 } } }