PC-Compounds ::= { { id { id cid 6053 }, 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 }, element { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 4, 10, 11, 3, 7, 12, 5, 6, 8, 18, 9, 19, 8, 9, 20, 21, 22, 23, 24, 25, 26, 27, 13, 14, 15, 28, 16, 29, 17, 30, 17, 31, 32 }, order { single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 47219, 10, -4 }, { -8213, 10, -4 }, { -14112, 10, -4 }, { 33254, 10, -4 }, { 2636, 10, -3 }, { 26336, 10, -4 }, { 5702, 10, -4 }, { 1255, 10, -3 }, { 12525, 10, -4 }, { 55375, 10, -4 }, { 53613, 10, -4 }, { -27957, 10, -4 }, { -34857, 10, -4 }, { -3487, 10, -3 }, { -48666, 10, -4 }, { -4868, 10, -3 }, { -55578, 10, -4 }, { 31425, 10, -4 }, { 31411, 10, -4 }, { 725, 10, -3 }, { 7213, 10, -4 }, { 54805, 10, -4 }, { 6591, 10, -3 }, { 52294, 10, -4 }, { 63545, 10, -4 }, { 47833, 10, -4 }, { 54904, 10, -4 }, { -29562, 10, -4 }, { -29585, 10, -4 }, { -54038, 10, -4 }, { -54063, 10, -4 }, { -6633, 10, -3 } }, y { { 234, 10, -4 }, { -682, 10, -4 }, { 53, 10, -3 }, { 0, 10, 0 }, { -12121, 10, -4 }, { 11893, 10, -4 }, { -458, 10, -4 }, { -12351, 10, -4 }, { 11662, 10, -4 }, { -11083, 10, -4 }, { 1185, 10, -3 }, { 311, 10, -4 }, { -11808, 10, -4 }, { 12207, 10, -4 }, { -12031, 10, -4 }, { 11983, 10, -4 }, { -137, 10, -4 }, { -21544, 10, -4 }, { 21486, 10, -4 }, { -21834, 10, -4 }, { 20967, 10, -4 }, { -19064, 10, -4 }, { -8223, 10, -4 }, { -15055, 10, -4 }, { 9347, 10, -4 }, { 15793, 10, -4 }, { 19749, 10, -4 }, { -21129, 10, -4 }, { 21701, 10, -4 }, { -21466, 10, -4 }, { 21243, 10, -4 }, { -311, 10, -4 } }, z { { 1793, 10, -4 }, { -6019, 10, -4 }, { 4976, 10, -4 }, { -174, 10, -4 }, { 184, 10, -4 }, { -2475, 10, -4 }, { -4055, 10, -4 }, { -1763, 10, -4 }, { -4421, 10, -4 }, { -2142, 10, -4 }, { 7646, 10, -4 }, { 3026, 10, -4 }, { 3379, 10, -4 }, { 722, 10, -4 }, { 1428, 10, -4 }, { -1229, 10, -4 }, { -877, 10, -4 }, { 207, 10, -3 }, { -2937, 10, -4 }, { -1453, 10, -4 }, { -6241, 10, -4 }, { 5334, 10, -4 }, { -3103, 10, -4 }, { -11879, 10, -4 }, { 11543, 10, -4 }, { 16081, 10, -4 }, { 173, 10, -4 }, { 5175, 10, -4 }, { 435, 10, -4 }, { 1704, 10, -4 }, { -3023, 10, -4 }, { -2396, 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 "000017A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 616236, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 18339633551600994464", "11315181 36 18412548712752105393", "11401426 45 18334012796060707867", "12107183 9 17688870830832236129", "12236239 1 17989204849872843775", "12507557 5 18341614836798973097", "13167823 11 18408603682169465459", "13533116 47 13973694880535801214", "13675066 3 18343581863105955660", "1420 363 18342744013433338623", "14341114 176 18411142436963273008", "15196674 1 18410013242821775972", "15788980 27 18334299772779826395", "17834072 33 18411701006192470724", "17844677 252 18272095980549335912", "18222031 100 17458064863645243172", "19489759 90 18334856113137281905", "200 152 18272650151884600451", "20279233 1 18113627776353372691", "20645477 70 18199752457548363502", "21033648 29 17560784503549470577", "21267235 1 18335993020966306171", "21709351 56 18334289885902229181", "23402539 116 18335416872699586853", "23559900 14 18338229470725300249", "26918003 58 18335703857997973435", "300161 21 18334570222949943595", "351380 180 18408322202734088409", "3545911 37 18409731742623894213", "4073 2 18041285447195046602", "42 15 18334579044496291069", "4214541 1 18408605847064902869", "42788 4 18411138030321532930", "4463277 17 18335141995014227908", "5104073 3 18337956692730050643", "542803 24 15123511414948597249", "67856867 119 18262520432614989365", "77779 3 18409169913614680727", "9709674 26 18409176515112023975", "9971528 1 18186523198394103924" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33491, 10, -2 }, { 1394, 10, -2 }, { 147, 10, -2 }, { 71, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 3, 10, -2 }, { -131, 10, -2 }, { -11, 10, -2 }, { -1, 10, -2 }, { -16, 10, -2 }, { 5, 10, -2 }, { 46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 710577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.84", "10 0.37", "11 0.37", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "4 0.1", "5 -0.15", "6 -0.15", "7 0.18", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "3", "1 1 cation", "6 12 13 14 15 16 17 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 17, 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 1 } } }