PC-Compounds ::= { { id { id cid 34903272 }, 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 { cl, s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 17, 6, 8, 5, 8, 21, 6, 13, 14, 11, 12, 15, 9, 11, 21, 12, 16, 20, 22, 23, 17, 24, 18, 25, 19, 26, 19, 27, 18, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, triple, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 21, right 11, rtop 22, rbottom 7, 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 }, conformers { { x { { 66236, 10, -4 }, { 17159, 10, -4 }, { 15745, 10, -4 }, { -1746, 10, -3 }, { 29212, 10, -4 }, { 31991, 10, -4 }, { -28628, 10, -4 }, { 8553, 10, -4 }, { -5553, 10, -4 }, { -50078, 10, -4 }, { -13969, 10, -4 }, { -36168, 10, -4 }, { 39992, 10, -4 }, { 4514, 10, -3 }, { -34997, 10, -4 }, { -56446, 10, -4 }, { 53107, 10, -4 }, { 55625, 10, -4 }, { -48906, 10, -4 }, { -58134, 10, -4 }, { -1242, 10, -3 }, { -9893, 10, -4 }, { -31229, 10, -4 }, { 3798, 10, -3 }, { 4718, 10, -3 }, { -29257, 10, -4 }, { -67274, 10, -4 }, { 65833, 10, -4 }, { -53864, 10, -4 }, { -59075, 10, -4 }, { -53454, 10, -4 }, { -68174, 10, -4 } }, y { { 19873, 10, -4 }, { -18098, 10, -4 }, { 7602, 10, -4 }, { -27293, 10, -4 }, { 4364, 10, -4 }, { -9304, 10, -4 }, { 6062, 10, -4 }, { -3373, 10, -4 }, { -3972, 10, -4 }, { 5451, 10, -4 }, { 6951, 10, -4 }, { 6301, 10, -4 }, { 13481, 10, -4 }, { -14152, 10, -4 }, { 4973, 10, -4 }, { 4362, 10, -4 }, { 8724, 10, -4 }, { -4918, 10, -4 }, { 4121, 10, -4 }, { 5694, 10, -4 }, { -16848, 10, -4 }, { 17019, 10, -4 }, { 7134, 10, -4 }, { 24136, 10, -4 }, { -24789, 10, -4 }, { 4776, 10, -4 }, { 3671, 10, -4 }, { -8614, 10, -4 }, { 3266, 10, -4 }, { -4428, 10, -4 }, { 12097, 10, -4 }, { 9684, 10, -4 } }, z { { 571, 10, -4 }, { 77, 10, -3 }, { -897, 10, -4 }, { -193, 10, -4 }, { -99, 10, -4 }, { 88, 10, -3 }, { -2902, 10, -4 }, { -532, 10, -4 }, { -1119, 10, -4 }, { 8203, 10, -4 }, { -2241, 10, -4 }, { 883, 10, -3 }, { -191, 10, -4 }, { 1768, 10, -4 }, { -15265, 10, -4 }, { -416, 10, -3 }, { 688, 10, -4 }, { 1654, 10, -4 }, { -15893, 10, -4 }, { 20749, 10, -4 }, { -621, 10, -4 }, { -2725, 10, -4 }, { 1849, 10, -3 }, { -947, 10, -4 }, { 2524, 10, -4 }, { -24498, 10, -4 }, { -4785, 10, -4 }, { 2338, 10, -4 }, { -25518, 10, -4 }, { 24805, 10, -4 }, { 28304, 10, -4 }, { 18948, 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 "021494E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 557694, 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 { 25443, 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 17676204710747887840", "106641 1 18335711576555234793", "10906281 52 17988938772464678468", "10912923 1 17917705782077608151", "11089746 13 17703787042177712824", "12107183 9 17266671551178837099", "12236239 1 17775566416280788721", "12403259 118 16660083300043205157", "12403259 415 18114742633630155277", "12596602 18 15213018263115517324", "12730499 353 18187651280429351314", "12788726 201 17203059482042377920", "13533116 47 17988925523081660842", "13583140 156 17022894653898186627", "13631057 29 18198896101932475175", "13955234 65 18335979754176859010", "14251752 14 15051740750453771228", "14341114 176 18260271836936161656", "15081414 286 18409169905178363876", "15183329 4 17917709093560684212", "15188451 53 14924230468943631265", "15196674 1 18409727404997400414", "15475509 35 16154257323041060448", "17844677 252 18261957349259021653", "18222031 100 11169918320044978639", "19489759 90 15195563498886395229", "204376 136 18409166602179480527", "20645477 56 18259978301453842324", "20645477 70 18340202986791696918", "21033648 144 18269823358697471636", "21033648 29 18114726179790422453", "21033650 10 16772700765644244528", "21150785 3 15410894106997225432", "21236236 1 18339922722990670767", "21267235 1 18337395929606150018", "21315764 119 15123243112716341412", "21623969 137 18334303050056294275", "220451 1 17346880039614158854", "22224240 67 18335991900581222699", "23081809 10 17703785903441569502", "23198884 109 17275388715539514749", "23402539 116 17989202621075116737", "23402655 69 18272647991790539262", "23522609 53 17703527548385311280", "23536379 177 16343703209853811126", "23559900 14 18271237335462470024", "29717793 49 17346323687706424380", "300161 21 18337101350446576116", "335352 9 18410573977738215390", "34797466 226 14764339496532877888", "34934 24 18335412491806707366", "3545911 37 18408322198882102844", "4073 2 18041562555150002562", "4340502 62 17167583769637279554", "5104073 3 18336539530133143826", "542803 24 17704071785033704680", "59682541 35 18113909303365414233", "59755656 520 18344149189652553463", "7495541 125 13840272506842051284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42793, 10, -2 }, { 1612, 10, -2 }, { 185, 10, -2 }, { 115, 10, -2 }, { 365, 10, -2 }, { 88, 10, -2 }, { -12, 10, -2 }, { -72, 10, -1 }, { -205, 10, -2 }, { 185, 10, -2 }, { -4, 10, -2 }, { -254, 10, -2 }, { -26, 10, -2 }, { -23, 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 { 916954, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2388, 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, 26, 14, 20, 27, 29, 18, 2, 16, 24, 10, 8, 23, 13, 30, 12, 7, 6, 25, 19, 28, 5, 11, 3, 22, 9, 17, 15, 4, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.14", "11 -0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.14", "21 0.49", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "4 -0.56", "5 0.23", "6 0.04", "7 0.03", "8 0.33", "9 0.11" } }, { 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 { 2, 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 2 3 5 6 8 rings", "6 5 6 13 14 17 18 rings", "6 7 10 12 15 16 19 rings" } } }, count { heavy-atom 21, 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 1 } } }