PC-Compounds ::= { { id { id cid 24001488 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 6, 6, 6, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 7, 7, 9, 25, 5, 10, 5, 6, 7, 22, 8, 11, 23, 24, 12, 13, 10, 14, 15, 21, 26, 18, 27, 19, 28, 16, 29, 17, 30, 17, 31, 32, 20, 33, 20, 34, 35, 36, 37 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 22, 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 }, conformers { { x { { 4423, 10, -4 }, { 18469, 10, -4 }, { 147, 10, -4 }, { -2193, 10, -4 }, { -7331, 10, -4 }, { 3959, 10, -4 }, { 6978, 10, -4 }, { -22105, 10, -4 }, { 22636, 10, -4 }, { 14155, 10, -4 }, { 5191, 10, -4 }, { -30575, 10, -4 }, { -27441, 10, -4 }, { 36474, 10, -4 }, { 1998, 10, -3 }, { 42004, 10, -4 }, { 33741, 10, -4 }, { -44381, 10, -4 }, { -41247, 10, -4 }, { -49717, 10, -4 }, { 16833, 10, -4 }, { -1075, 10, -3 }, { -2426, 10, -4 }, { 13712, 10, -4 }, { 25155, 10, -4 }, { -3983, 10, -4 }, { -26823, 10, -4 }, { -21061, 10, -4 }, { 43158, 10, -4 }, { 13628, 10, -4 }, { 52718, 10, -4 }, { 37921, 10, -4 }, { -50976, 10, -4 }, { -45406, 10, -4 }, { -60466, 10, -4 }, { 17064, 10, -4 }, { 26269, 10, -4 } }, y { { 2237, 10, -3 }, { 6315, 10, -4 }, { -12712, 10, -4 }, { 11915, 10, -4 }, { -2233, 10, -4 }, { 17312, 10, -4 }, { 1374, 10, -3 }, { -4363, 10, -4 }, { -4502, 10, -4 }, { -1265, 10, -3 }, { 32228, 10, -4 }, { 5608, 10, -4 }, { -16328, 10, -4 }, { -7114, 10, -4 }, { -22884, 10, -4 }, { -17287, 10, -4 }, { -25134, 10, -4 }, { 3615, 10, -4 }, { -18321, 10, -4 }, { -835, 10, -3 }, { 38776, 10, -4 }, { 18297, 10, -4 }, { 14696, 10, -4 }, { 12797, 10, -4 }, { 9433, 10, -4 }, { 38005, 10, -4 }, { 14901, 10, -4 }, { -24214, 10, -4 }, { -1006, 10, -4 }, { -29433, 10, -4 }, { -19038, 10, -4 }, { -33121, 10, -4 }, { 1134, 10, -3 }, { -2763, 10, -3 }, { -9909, 10, -4 }, { 49615, 10, -4 }, { 33501, 10, -4 } }, z { { 21584, 10, -4 }, { 13867, 10, -4 }, { -152, 10, -3 }, { 1223, 10, -4 }, { -312, 10, -4 }, { -11673, 10, -4 }, { 1312, 10, -3 }, { -358, 10, -4 }, { 5883, 10, -4 }, { -1769, 10, -4 }, { -11268, 10, -4 }, { -5195, 10, -4 }, { 4434, 10, -4 }, { 6055, 10, -4 }, { -9504, 10, -4 }, { -1688, 10, -4 }, { -9583, 10, -4 }, { -524, 10, -3 }, { 4386, 10, -4 }, { -451, 10, -4 }, { -1199, 10, -3 }, { 3787, 10, -4 }, { -20207, 10, -4 }, { -13767, 10, -4 }, { 20874, 10, -4 }, { -10469, 10, -4 }, { -937, 10, -3 }, { 8332, 10, -4 }, { 121, 10, -2 }, { -15451, 10, -4 }, { -1549, 10, -4 }, { -15634, 10, -4 }, { -9087, 10, -4 }, { 813, 10, -3 }, { -504, 10, -4 }, { -11706, 10, -4 }, { -12845, 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 "016E3BD000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 757126, 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 { 35531, 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 { "11578080 2 15721323596357746716", "116883 192 18336262332274095837", "11833330 49 18042967558557565028", "12422481 6 18121185888392994696", "12592029 89 17900832848605631320", "12617007 42 18261108582206364045", "12788726 201 17751924610160532040", "13134695 92 17989198253082879305", "13533116 47 18129380566056346627", "13544653 18 18202000984543928967", "13681431 1 18336558186806464544", "15238133 3 17773620272953911529", "15502722 9 18118130388027488869", "15664445 248 18260548905476737304", "16945 1 17973718082735509666", "17357779 13 18269822134578583453", "17492 54 18043552671000994524", "1813 80 18335708204151397004", "18785283 64 18116724112682028061", "20600515 1 18341061709050493055", "21033648 29 17988062419132907371", "21285901 2 18197494013430457383", "21304303 282 16743913159090430348", "221490 88 18116442616441639795", "23352939 185 18410584972327089204", "23366157 5 17751080416963409885", "23419403 2 18127667410105748916", "23557571 272 18190456069992854902", "23559900 14 18335696183192284111", "2748010 2 18267000826285541900", "298252 57 17322398554265982488", "314173 41 18334296457097099275", "38695281 34 17977105978956864028", "46194498 28 18260829353966781631", "6442390 28 17113258841355677940", "6443956 14 18272651242437080723", "7364860 26 18191308375792764829", "81228 2 17980218399536661379", "9709674 26 18189898793818455667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41634, 10, -2 }, { 771, 10, -2 }, { 363, 10, -2 }, { 13, 10, -1 }, { 658, 10, -2 }, { 344, 10, -2 }, { -41, 10, -2 }, { -593, 10, -2 }, { 56, 10, -2 }, { -277, 10, -2 }, { 136, 10, -2 }, { -67, 10, -2 }, { 77, 10, -2 }, { 63, 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 { 903435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2242, 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 { 4, 10, 7, 11, 15, 3, 9, 6, 12, 14, 13, 2, 8, 5, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.18", "11 -0.29", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 -0.3", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.12", "5 0.3", "6 0.14", "7 0.57", "8 0.09", "9 0.12" } }, { 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 { 34, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "6 8 12 13 18 19 20 rings", "6 9 10 14 15 16 17 rings", "7 2 3 4 5 7 9 10 rings" } } }, count { heavy-atom 21, 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 5 } } }