PC-Compounds ::= { { id { id cid 55781011 }, 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 }, element { s, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 20, 12, 16, 13, 29, 19, 21, 10, 19, 36, 21, 26, 45, 18, 20, 10, 11, 14, 31, 32, 13, 33, 13, 15, 15, 34, 35, 21, 37, 38, 18, 24, 25, 22, 23, 23, 39, 40, 27, 41, 28, 42, 30, 43, 44, 28, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 22, ltop 19, lbottom 39, right 23, rtop 40, rbottom 20, parity opposite, type planar } }, 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 }, conformers { { x { { 61186, 10, -4 }, { -47523, 10, -4 }, { -41045, 10, -4 }, { 14576, 10, -4 }, { -7365, 10, -3 }, { 8021, 10, -4 }, { -75928, 10, -4 }, { 54046, 10, -4 }, { -15926, 10, -4 }, { -4484, 10, -4 }, { -23306, 10, -4 }, { -37174, 10, -4 }, { -3393, 10, -3 }, { -19169, 10, -4 }, { -29795, 10, -4 }, { -54458, 10, -4 }, { 71834, 10, -4 }, { 66303, 10, -4 }, { 16505, 10, -4 }, { 50433, 10, -4 }, { -68949, 10, -4 }, { 28669, 10, -4 }, { 38512, 10, -4 }, { 84193, 10, -4 }, { 73412, 10, -4 }, { -89948, 10, -4 }, { 91022, 10, -4 }, { 85721, 10, -4 }, { -37078, 10, -4 }, { -92072, 10, -4 }, { -3354, 10, -4 }, { -6377, 10, -4 }, { -20332, 10, -4 }, { -1349, 10, -3 }, { -31788, 10, -4 }, { 10468, 10, -4 }, { -54573, 10, -4 }, { -49754, 10, -4 }, { 29666, 10, -4 }, { 36931, 10, -4 }, { 88394, 10, -4 }, { 69363, 10, -4 }, { -9377, 10, -3 }, { -95243, 10, -4 }, { -71052, 10, -4 }, { 100604, 10, -4 }, { 91176, 10, -4 }, { -38332, 10, -4 }, { -26936, 10, -4 }, { -43811, 10, -4 }, { -88411, 10, -4 }, { -86754, 10, -4 }, { -102717, 10, -4 } }, y { { -4901, 10, -4 }, { 3844, 10, -4 }, { -21893, 10, -4 }, { -26412, 10, -4 }, { 789, 10, -3 }, { -16643, 10, -4 }, { 23405, 10, -4 }, { 5884, 10, -4 }, { -16432, 10, -4 }, { -23725, 10, -4 }, { -22574, 10, -4 }, { -2877, 10, -4 }, { -15796, 10, -4 }, { -3513, 10, -4 }, { 3264, 10, -4 }, { 13285, 10, -4 }, { 6738, 10, -4 }, { 11421, 10, -4 }, { -18633, 10, -4 }, { -2769, 10, -4 }, { 14371, 10, -4 }, { -1006, 10, -3 }, { -10359, 10, -4 }, { 11389, 10, -4 }, { 21103, 10, -4 }, { 26301, 10, -4 }, { 20969, 10, -4 }, { 25777, 10, -4 }, { -35102, 10, -4 }, { 36048, 10, -4 }, { -33816, 10, -4 }, { -24767, 10, -4 }, { -32615, 10, -4 }, { 1398, 10, -4 }, { 13407, 10, -4 }, { -9869, 10, -4 }, { 10255, 10, -4 }, { 23125, 10, -4 }, { -3467, 10, -4 }, { -17182, 10, -4 }, { 768, 10, -3 }, { 24927, 10, -4 }, { 30487, 10, -4 }, { 16932, 10, -4 }, { 28334, 10, -4 }, { 24703, 10, -4 }, { 33228, 10, -4 }, { -42129, 10, -4 }, { -35281, 10, -4 }, { -384, 10, -2 }, { 31963, 10, -4 }, { 45443, 10, -4 }, { 38306, 10, -4 } }, z { { 16275, 10, -4 }, { 6121, 10, -4 }, { 1438, 10, -3 }, { 3595, 10, -4 }, { 11535, 10, -4 }, { -1645, 10, -3 }, { -5639, 10, -4 }, { -604, 10, -3 }, { -11609, 10, -4 }, { -18038, 10, -4 }, { -1491, 10, -4 }, { 352, 10, -4 }, { 4491, 10, -4 }, { -15748, 10, -4 }, { -9768, 10, -4 }, { -2017, 10, -4 }, { 9315, 10, -4 }, { -2642, 10, -4 }, { -5691, 10, -4 }, { 3145, 10, -4 }, { 2223, 10, -4 }, { -6574, 10, -4 }, { 3041, 10, -4 }, { 14091, 10, -4 }, { -10061, 10, -4 }, { -3701, 10, -4 }, { 6556, 10, -4 }, { -5365, 10, -4 }, { 18015, 10, -4 }, { 7698, 10, -4 }, { -13918, 10, -4 }, { -28781, 10, -4 }, { 1332, 10, -4 }, { -23607, 10, -4 }, { -13097, 10, -4 }, { -23617, 10, -4 }, { -12572, 10, -4 }, { -939, 10, -4 }, { -15149, 10, -4 }, { 11387, 10, -4 }, { 2339, 10, -3 }, { -19388, 10, -4 }, { -13062, 10, -4 }, { -1675, 10, -4 }, { -13065, 10, -4 }, { 10075, 10, -4 }, { -11091, 10, -4 }, { 9707, 10, -4 }, { 22151, 10, -4 }, { 25996, 10, -4 }, { 17174, 10, -4 }, { 5856, 10, -4 }, { 8852, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0353269300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 750285, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5083, 10, -2 } }, { 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 18186522098597457412", "10029044 110 18059013866447042489", "10533779 1 18271799107883280465", "10930396 42 17603300458497061037", "11409948 8 18334870420586072585", "12522641 68 17775282768452216839", "13560911 23 18115020947606063490", "13782708 43 13552006917050090450", "14359421 15 10592044648203897437", "14849402 71 17460598276386841732", "14904525 67 17985822864640845768", "14931854 50 15626506077133514371", "14965480 1 11815027077590172877", "15152005 77 11963389648490990633", "15183329 4 14692580922871948638", "15198563 99 12823294556107866915", "15350500 55 18413389813477796289", "15510800 12 11891325427302031064", "1577012 14 18271800242397692166", "15840311 113 18337674122895518246", "18643901 69 9727635016748090227", "19302320 297 18187366549983942828", "2026 5 8574440824272637456", "20691028 202 18340482391636329772", "21307412 95 11383532518028587701", "22899556 105 11743838024226805789", "23516275 100 18268430135990465845", "23569943 247 8142074370009853749", "24771293 8 18410855448156234501", "312425 54 17530964692001264394", "3663271 9 17894623799612613362", "3918712 181 18201716267410528040", "406291 66 8070025571136123440", "4403749 210 18413110576596402151", "54039377 194 7997967985708995480", "5470011 282 11311765198901204706", "5718773 13 7853570205943670524", "6327066 14 18131348609321292519", "9953998 17 17530962509693277170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58282, 10, -2 }, { 3269, 10, -2 }, { 385, 10, -2 }, { 153, 10, -2 }, { 689, 10, -2 }, { 25, 10, -2 }, { 6, 10, -2 }, { 432, 10, -1 }, { 882, 10, -2 }, { -633, 10, -2 }, { 49, 10, -2 }, { 27, 10, -2 }, { -76, 10, -2 }, { 2, 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 { 1222811, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 80, 58, 104, 11, 82, 29, 96, 105, 91, 62, 68, 95, 101, 67, 50, 81, 18, 102, 26, 78, 16, 85, 53, 89, 69, 36, 64, 13, 25, 72, 61, 44, 54, 33, 43, 88, 30, 97, 39, 83, 103, 34, 60, 3, 75, 15, 17, 71, 56, 20, 100, 55, 77, 28, 46, 40, 7, 73, 87, 47, 49, 45, 74, 35, 32, 79, 92, 19, 63, 8, 84, 31, 10, 98, 9, 76, 57, 41, 4, 65, 48, 99, 14, 94, 38, 2, 23, 59, 22, 70, 12, 52, 27, 66, 86, 1, 24, 6, 37, 51, 93, 90, 21, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.44", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 0.34", "17 0.04", "18 0.23", "19 0.62", "2 -0.36", "20 0.33", "21 0.57", "22 -0.14", "23 -0.11", "24 -0.15", "25 -0.15", "26 0.3", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "45 0.37", "46 0.15", "47 0.15", "5 -0.57", "6 -0.73", "7 -0.73", "8 -0.57", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 8 17 18 20 rings", "6 17 18 24 25 27 28 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }