PC-Compound ::= { id { id cid 3203167 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, n, n, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 32, 32, 32, 33, 33 }, aid2 { 23, 61, 25, 30, 32, 31, 33, 11, 15, 16, 8, 13, 14, 9, 13, 9, 25, 27, 58, 12, 13, 34, 17, 18, 35, 20, 21, 22, 19, 36, 37, 23, 38, 39, 40, 41, 42, 43, 44, 45, 24, 25, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 26, 57, 27, 28, 29, 30, 59, 31, 60, 31, 33, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 12, bottom 13, below 34, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 755, 10, -3 }, { 176, 10, -4 }, { -62416, 10, -4 }, { -68876, 10, -4 }, { 16565, 10, -4 }, { 4129, 10, -3 }, { 37391, 10, -4 }, { 45548, 10, -4 }, { 43134, 10, -4 }, { -22153, 10, -4 }, { 30817, 10, -4 }, { 38545, 10, -4 }, { 36538, 10, -4 }, { 4229, 10, -3 }, { 9133, 10, -4 }, { 11257, 10, -4 }, { 38026, 10, -4 }, { 53263, 10, -4 }, { -5378, 10, -4 }, { 28209, 10, -4 }, { 51191, 10, -4 }, { 48523, 10, -4 }, { 12651, 10, -4 }, { -15194, 10, -4 }, { -8735, 10, -4 }, { -29263, 10, -4 }, { -32481, 10, -4 }, { -39516, 10, -4 }, { -458, 10, -2 }, { -52848, 10, -4 }, { -55982, 10, -4 }, { -75208, 10, -4 }, { -78246, 10, -4 }, { 319, 10, -2 }, { 34685, 10, -4 }, { 9566, 10, -4 }, { 12674, 10, -4 }, { 15459, 10, -4 }, { 645, 10, -4 }, { 44256, 10, -4 }, { 41881, 10, -4 }, { 27835, 10, -4 }, { 58457, 10, -4 }, { 58642, 10, -4 }, { 54167, 10, -4 }, { 20843, 10, -4 }, { 24975, 10, -4 }, { 284, 10, -2 }, { 60088, 10, -4 }, { 54851, 10, -4 }, { 46137, 10, -4 }, { 49139, 10, -4 }, { 42586, 10, -4 }, { 58689, 10, -4 }, { 22971, 10, -4 }, { 6867, 10, -4 }, { -12935, 10, -4 }, { -24736, 10, -4 }, { -37185, 10, -4 }, { -48255, 10, -4 }, { 85, 10, -2 }, { -8268, 10, -3 }, { -75215, 10, -4 }, { -88249, 10, -4 }, { -77814, 10, -4 } }, y { { -19681, 10, -4 }, { -15979, 10, -4 }, { 1534, 10, -3 }, { -4682, 10, -4 }, { -9931, 10, -4 }, { 13062, 10, -4 }, { -3138, 10, -4 }, { 17517, 10, -4 }, { 7568, 10, -4 }, { -12089, 10, -4 }, { -7309, 10, -4 }, { -20571, 10, -4 }, { 761, 10, -4 }, { 21266, 10, -4 }, { 2526, 10, -4 }, { -18261, 10, -4 }, { -29893, 10, -4 }, { -17974, 10, -4 }, { 147, 10, -4 }, { 23663, 10, -4 }, { 14251, 10, -4 }, { 35212, 10, -4 }, { -11193, 10, -4 }, { 6633, 10, -4 }, { -9972, 10, -4 }, { 4082, 10, -4 }, { -5341, 10, -4 }, { 10862, 10, -4 }, { -8124, 10, -4 }, { 8202, 10, -4 }, { -1425, 10, -4 }, { 14434, 10, -4 }, { 38, 10, -4 }, { -1668, 10, -4 }, { -2598, 10, -3 }, { 8602, 10, -4 }, { 8548, 10, -4 }, { -28365, 10, -4 }, { -20585, 10, -4 }, { -26355, 10, -4 }, { -39778, 10, -4 }, { -31391, 10, -4 }, { -12119, 10, -4 }, { -27483, 10, -4 }, { -12985, 10, -4 }, { 25881, 10, -4 }, { 15937, 10, -4 }, { 32631, 10, -4 }, { 9819, 10, -4 }, { 21576, 10, -4 }, { 6798, 10, -4 }, { 41153, 10, -4 }, { 40945, 10, -4 }, { 34334, 10, -4 }, { -9162, 10, -4 }, { -1961, 10, -4 }, { 13994, 10, -4 }, { -18895, 10, -4 }, { 18283, 10, -4 }, { -15519, 10, -4 }, { -14942, 10, -4 }, { 18225, 10, -4 }, { 20937, 10, -4 }, { -744, 10, -4 }, { -654, 10, -3 } }, z { { -35967, 10, -4 }, { 18851, 10, -4 }, { -11351, 10, -4 }, { 8351, 10, -4 }, { -1556, 10, -4 }, { 6169, 10, -4 }, { 20049, 10, -4 }, { 18072, 10, -4 }, { 26522, 10, -4 }, { 15375, 10, -4 }, { -3732, 10, -4 }, { -6299, 10, -4 }, { 7873, 10, -4 }, { -5619, 10, -4 }, { -521, 10, -4 }, { -1238, 10, -3 }, { 5898, 10, -4 }, { -9825, 10, -4 }, { 2307, 10, -4 }, { -11509, 10, -4 }, { -1612, 10, -3 }, { -3065, 10, -4 }, { -25768, 10, -4 }, { -4152, 10, -4 }, { 1286, 10, -3 }, { -1152, 10, -4 }, { 8661, 10, -4 }, { -7818, 10, -4 }, { 11809, 10, -4 }, { -4605, 10, -4 }, { 5029, 10, -4 }, { -5023, 10, -4 }, { -1366, 10, -4 }, { -1282, 10, -3 }, { -14984, 10, -4 }, { -9476, 10, -4 }, { 7921, 10, -4 }, { -12626, 10, -4 }, { -10809, 10, -4 }, { 14164, 10, -4 }, { 3129, 10, -4 }, { 9583, 10, -4 }, { -2185, 10, -4 }, { -10774, 10, -4 }, { -19498, 10, -4 }, { -3747, 10, -4 }, { -18448, 10, -4 }, { -17867, 10, -4 }, { -11525, 10, -4 }, { -23439, 10, -4 }, { -22236, 10, -4 }, { -12258, 10, -4 }, { 4155, 10, -4 }, { 951, 10, -4 }, { -28675, 10, -4 }, { -26453, 10, -4 }, { -11805, 10, -4 }, { 22463, 10, -4 }, { -15421, 10, -4 }, { 1939, 10, -3 }, { -44406, 10, -4 }, { -12062, 10, -4 }, { 3812, 10, -4 }, { 3003, 10, -4 }, { -10136, 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 "0030E05F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 113415, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 71116, 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 17458348563663348785", "11181472 205 16629698232787744129", "12107698 1 18340486647426264948", "12236239 1 15913324685504229243", "12633257 1 17458891735149758856", "13533116 47 18343022168299882081", "14840074 17 17561086925614706149", "15183329 4 15430039851368784319", "1577012 14 15213024830557946775", "15799311 1 16559034896196657287", "15840311 113 17095516289022427169", "17844677 252 18337397037190825681", "17980427 23 17313667186516626071", "19319366 153 16415189036655679919", "20157964 124 18409449189072309249", "21033648 29 17603592966706437816", "21756936 100 17831299772716504268", "21859007 373 16661186072047193605", "22149856 69 17750821904010758705", "23559900 14 18261398823659718746", "244849 19 17825643600728138062", "249057 3 18202002106132118182", "3004659 81 16950574255074982423", "3044373 193 18410858754853433111", "3411729 13 17823140184956864316", "34797466 226 18409733967459132251", "4073 2 17676497193477611963", "4093350 32 18131073701681587669", "44317340 157 18412262818401779107", "504579 68 16773804671345219785", "5104073 3 17458068170939373185", "5109719 28 18041287646951590185", "513532 50 17676210165445686978", "6086070 43 17274543247444188898", "8509985 295 14490196003010418471", "9962374 69 18059846230122492382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62576, 10, -2 }, { 176, 10, -1 }, { 273, 10, -2 }, { 211, 10, -2 }, { 3047, 10, -2 }, { 84, 10, -2 }, { 69, 10, -2 }, { 657, 10, -2 }, { -41, 10, -2 }, { -503, 10, -2 }, { 47, 10, -2 }, { -23, 10, -1 }, { -79, 10, -2 }, { 161, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1340604, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3484, 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 "2010.05.05" }, value ivec { 1, 5, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.68", "10 -0.55", "11 0.45", "13 0.01", "14 0.26", "15 0.41", "16 0.27", "19 -0.12", "2 -0.57", "23 0.28", "24 -0.18", "25 0.62", "26 0.03", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.08", "32 0.28", "33 0.28", "4 -0.36", "5 -0.81", "57 0.15", "58 0.37", "59 0.15", "6 0.31", "60 0.15", "61 0.4", "7 -0.34", "8 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 12 17 18 hydrophobe", "3 6 7 13 cation", "4 14 20 21 22 hydrophobe", "5 6 7 8 9 13 rings", "6 10 19 24 25 26 27 rings", "6 26 27 28 29 30 31 rings", "6 3 4 30 31 32 33 rings" } } }, count { heavy-atom 33, 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 2 } }