PC-Compound ::= { id { id cid 3561196 }, 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 { s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 11, 13, 8, 22, 16, 13, 16, 7, 9, 10, 7, 8, 15, 23, 12, 11, 24, 12, 25, 16, 26, 14, 17, 18, 27, 28, 29, 19, 30, 20, 31, 21, 32, 21, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 24, right 11, rtop 1, rbottom 16, parity any, 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 }, conformers { { x { { -1872, 10, -3 }, { 59854, 10, -4 }, { 5916, 10, -4 }, { -1704, 10, -3 }, { 21991, 10, -4 }, { 41471, 10, -4 }, { 28687, 10, -4 }, { 47368, 10, -4 }, { 8468, 10, -4 }, { 27699, 10, -4 }, { -3, 10, -1 }, { 40483, 10, -4 }, { -25543, 10, -4 }, { -40001, 10, -4 }, { 48705, 10, -4 }, { -3876, 10, -4 }, { -46059, 10, -4 }, { -47811, 10, -4 }, { -59928, 10, -4 }, { -6168, 10, -3 }, { -67738, 10, -4 }, { 60754, 10, -4 }, { 24052, 10, -4 }, { 8385, 10, -4 }, { 22434, 10, -4 }, { 45018, 10, -4 }, { 59265, 10, -4 }, { 44507, 10, -4 }, { 47979, 10, -4 }, { -40151, 10, -4 }, { -43528, 10, -4 }, { -64648, 10, -4 }, { -67763, 10, -4 }, { -78536, 10, -4 }, { 71335, 10, -4 }, { 56046, 10, -4 }, { 56072, 10, -4 } }, y { { -15402, 10, -4 }, { 6811, 10, -4 }, { 12557, 10, -4 }, { 9342, 10, -4 }, { -9379, 10, -4 }, { -4934, 10, -4 }, { -10387, 10, -4 }, { 1448, 10, -4 }, { -15139, 10, -4 }, { -3079, 10, -4 }, { -8744, 10, -4 }, { 2375, 10, -4 }, { -68, 10, -4 }, { 1223, 10, -4 }, { -6033, 10, -4 }, { 5446, 10, -4 }, { 13549, 10, -4 }, { -9863, 10, -4 }, { 14788, 10, -4 }, { -8623, 10, -4 }, { 3702, 10, -4 }, { 2041, 10, -3 }, { -15352, 10, -4 }, { -25571, 10, -4 }, { -2296, 10, -4 }, { 7323, 10, -4 }, { -8491, 10, -4 }, { -13993, 10, -4 }, { 3372, 10, -4 }, { 22294, 10, -4 }, { -19585, 10, -4 }, { 24382, 10, -4 }, { -17237, 10, -4 }, { 467, 10, -3 }, { 23056, 10, -4 }, { 26986, 10, -4 }, { 21819, 10, -4 } }, z { { 5118, 10, -4 }, { 1414, 10, -4 }, { -2392, 10, -4 }, { -2222, 10, -4 }, { 4741, 10, -4 }, { -852, 10, -3 }, { -7337, 10, -4 }, { 2391, 10, -4 }, { 5994, 10, -4 }, { 15669, 10, -4 }, { 3682, 10, -4 }, { 14486, 10, -4 }, { 291, 10, -4 }, { -574, 10, -4 }, { -21534, 10, -4 }, { -594, 10, -4 }, { 1864, 10, -4 }, { -3838, 10, -4 }, { 1039, 10, -4 }, { -4665, 10, -4 }, { -2225, 10, -4 }, { -2788, 10, -4 }, { -15829, 10, -4 }, { 9094, 10, -4 }, { 25143, 10, -4 }, { 23033, 10, -4 }, { -19993, 10, -4 }, { -27785, 10, -4 }, { -27082, 10, -4 }, { 4465, 10, -4 }, { -6083, 10, -4 }, { 2944, 10, -4 }, { -7267, 10, -4 }, { -2881, 10, -4 }, { -3569, 10, -4 }, { 4588, 10, -4 }, { -12576, 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 "003656EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 765486, 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 { 35569, 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 { "10554248 39 17970608720162020935", "10670039 82 18188500051650005396", "10673678 19 17986955357311873160", "10906281 52 18041575658599096787", "11796584 16 13973958835470810964", "12236239 1 17894625950657901427", "12516196 113 18272650155974294233", "12616971 3 15213300867599976938", "12730499 353 17632858646618700094", "13533116 47 15626228987597864390", "13668630 136 13542463180883515677", "13685833 64 9655584006958233116", "14251718 22 18343582949706288235", "14251764 18 17821451258013334033", "14528608 73 18411698785757818475", "14573314 32 17704354342637449747", "14933364 13 17775567529289228849", "15183329 4 15410898444333653363", "15788980 27 12396304751087773131", "1601671 61 18334011674921321311", "17844677 252 17060623283008946825", "20281389 69 17894908508113914141", "20511986 3 17458610242492148803", "20567600 75 17060338500923352501", "20645477 70 16988850441066123446", "21033648 29 16844992530263202929", "21150785 3 18130785685633183023", "21267235 1 18412267260078438543", "21641784 216 17313958402431750413", "22061861 79 16630527310791840087", "221357 26 17131834244366467624", "2297311 6 17917714583230462713", "23081809 10 18260260820630001235", "23536379 177 16630527311002920923", "23559900 14 17704065222803659803", "24771293 8 18334575780385262028", "2767999 5 17748826315173815391", "29717793 49 13183024038197283352", "300161 21 17749104483284281307", "3472631 163 18261397801594470748", "34797466 226 18060706112502090021", "34934 24 18334290980881993154", "4073 2 18334860545259260171", "4325135 7 18410290324057551116", "4340502 62 15213019340708742624", "4463277 17 18409446981891817525", "46194498 28 17561368362063305068", "53794403 172 18192430990203210660", "542803 24 17749109972178586979", "59682541 52 17060064696699963860", "7495541 125 15502674710201054101" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43988, 10, -2 }, { 173, 10, -1 }, { 159, 10, -2 }, { 118, 10, -2 }, { 833, 10, -2 }, { 3, 10, -1 }, { 17, 10, -2 }, { 558, 10, -2 }, { 307, 10, -2 }, { -6, 10, -2 }, { -1, 10, -2 }, { -192, 10, -2 }, { -23, 10, -2 }, { 8, 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 { 949189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2436, 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 "2010.05.05" }, value ivec { 1, 3, 2, 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 -0.24", "10 -0.15", "11 0.12", "12 -0.15", "13 0.5", "14 0.09", "15 0.14", "16 0.77", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.66", "5 0.03", "6 -0.14", "7 -0.15", "8 0.08", "9 -0.18" } }, { 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 { 32, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "5 1 4 11 13 16 rings", "6 14 17 18 19 20 21 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }