PC-Compounds ::= { { id { id cid 11957178 }, 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 }, element { s, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 17, 9, 18, 6, 9, 28, 12, 18, 32, 7, 8, 23, 8, 24, 25, 26, 27, 10, 11, 13, 12, 29, 14, 15, 30, 15, 31, 17, 18, 19, 20, 21, 33, 22, 34, 22, 35, 36 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 33, 34, 35, 36 }, conformers { { x { { 21491, 10, -4 }, { -36848, 10, -4 }, { 3457, 10, -3 }, { -41591, 10, -4 }, { 13646, 10, -4 }, { -55068, 10, -4 }, { -66332, 10, -4 }, { -65249, 10, -4 }, { -33197, 10, -4 }, { -19814, 10, -4 }, { -9249, 10, -4 }, { 3806, 10, -4 }, { -17524, 10, -4 }, { 6011, 10, -4 }, { -4714, 10, -4 }, { 33656, 10, -4 }, { 31909, 10, -4 }, { 27349, 10, -4 }, { 42252, 10, -4 }, { 38751, 10, -4 }, { 48948, 10, -4 }, { 47197, 10, -4 }, { -55364, 10, -4 }, { -74125, 10, -4 }, { -64295, 10, -4 }, { -62497, 10, -4 }, { -72327, 10, -4 }, { -38209, 10, -4 }, { -11073, 10, -4 }, { -25469, 10, -4 }, { -3274, 10, -4 }, { 9997, 10, -4 }, { 43784, 10, -4 }, { 37586, 10, -4 }, { 55538, 10, -4 }, { 52418, 10, -4 } }, y { { 8864, 10, -4 }, { -17608, 10, -4 }, { -2672, 10, -3 }, { 482, 10, -3 }, { -17703, 10, -4 }, { 2879, 10, -4 }, { 999, 10, -4 }, { 13639, 10, -4 }, { -581, 10, -3 }, { -2228, 10, -4 }, { -11164, 10, -4 }, { -7817, 10, -4 }, { 10088, 10, -4 }, { 4446, 10, -4 }, { 13358, 10, -4 }, { -3831, 10, -4 }, { 7981, 10, -4 }, { -16728, 10, -4 }, { -3987, 10, -4 }, { 19559, 10, -4 }, { 7593, 10, -4 }, { 19371, 10, -4 }, { -2784, 10, -4 }, { -6027, 10, -4 }, { 1594, 10, -4 }, { 227, 10, -2 }, { 15115, 10, -4 }, { 14395, 10, -4 }, { -20795, 10, -4 }, { 17236, 10, -4 }, { 22875, 10, -4 }, { -27139, 10, -4 }, { -13094, 10, -4 }, { 28886, 10, -4 }, { 74, 10, -2 }, { 28406, 10, -4 } }, z { { -1908, 10, -3 }, { 2628, 10, -4 }, { -1186, 10, -4 }, { 5085, 10, -4 }, { -2811, 10, -4 }, { 9936, 10, -4 }, { 379, 10, -4 }, { 8395, 10, -4 }, { 1679, 10, -4 }, { -2741, 10, -4 }, { -1012, 10, -4 }, { -5001, 10, -4 }, { -8738, 10, -4 }, { -11431, 10, -4 }, { -13169, 10, -4 }, { 2449, 10, -4 }, { -4789, 10, -4 }, { -1135, 10, -4 }, { 13553, 10, -4 }, { -797, 10, -4 }, { 17483, 10, -4 }, { 10304, 10, -4 }, { 19187, 10, -4 }, { 3059, 10, -4 }, { -10243, 10, -4 }, { 3137, 10, -4 }, { 16459, 10, -4 }, { 4993, 10, -4 }, { 3735, 10, -4 }, { -10661, 10, -4 }, { -18251, 10, -4 }, { -168, 10, -3 }, { 19298, 10, -4 }, { -6278, 10, -4 }, { 26113, 10, -4 }, { 13311, 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 "00B673BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 826272, 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 { 35535, 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 { "10165383 225 18411703218965992780", "10498660 4 14261346998742647730", "10670039 82 14404918984929589698", "11128504 68 10519987058665800385", "114674 6 18041842796865029058", "11796584 16 14129069105670325905", "11961588 58 13758067537134473480", "12236239 1 18343866594264092695", "12422481 6 18113337471214084541", "12592029 89 11891327643336675449", "12596602 18 18131072624024773619", "12616971 3 17240482550432047903", "12633257 1 17386005125885851906", "12730499 353 12391512001192797477", "13533116 47 18340774732352668147", "13668630 136 13045942373990163968", "13675066 3 18040439884599272981", "14223995 32 17536866681731216741", "14251751 18 14418136257357471065", "14341114 176 18041273305918170736", "14341114 328 18131631213963962016", "14528608 73 12535350086705578681", "14739800 52 17703785907699789696", "15142383 8 16009020675469086829", "15183329 4 10665222645116931777", "15210252 30 14620510160153198490", "15475509 35 16951395539080208906", "15475509 84 18127692621753739648", "15788980 27 16298099908904458103", "15885798 251 17240767276556674549", "1813 80 16515691035074092477", "19784866 240 13840258165587780792", "1979834 28 18335710429013294535", "20511986 3 18340757188117957511", "20567600 234 18341893021972971481", "20567600 247 12468635049711154633", "21150785 3 14333122001423844745", "21452121 103 18410009918538207443", "21475661 188 17416957512390849616", "21521239 73 8934992647593919113", "21637258 2 14057000555455434785", "21792934 111 18188211993090108425", "21859007 373 17387116604078908125", "221357 26 9727638297675920963", "22182313 1 17896024469202658031", "23503953 91 18187931711348979775", "23559900 14 18187380808520835526", "23569914 152 9363740523960311873", "33382 64 13479130181600090273", "3472631 163 17274817016991159544", "34797466 226 16917077676542844253", "350125 39 18410578353803247334", "3680242 22 17313103046967734859", "4072396 5 18187366536707968485", "4340502 62 18343022207223872691", "46194498 28 8934998174726024178", "465052 167 15502377824385832952", "5104073 3 18408893932133699211", "5283268 108 17749391438402067228", "5374978 207 18187085048419113805", "58807428 26 18114176453888149330", "59682541 52 9295293815917242953", "7064713 232 18339639048478663690", "960060 61 10303813207036380554", "9777508 108 17757268180874742565", "9841814 1 16515694354962713692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4349, 10, -1 }, { 1399, 10, -2 }, { 201, 10, -2 }, { 14, 10, -1 }, { 2029, 10, -2 }, { 59, 10, -2 }, { -4, 10, -2 }, { -409, 10, -2 }, { 739, 10, -2 }, { -188, 10, -2 }, { -5, 10, -2 }, { -118, 10, -2 }, { -53, 10, -2 }, { 9, 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 { 94232, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2374, 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, 8, 3, 5, 4, 7, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.2", "10 0.09", "11 -0.15", "12 0.12", "13 -0.15", "14 0.1", "15 -0.15", "16 0.09", "17 0.1", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.58", "5 -0.55", "6 0.05", "7 -0.2", "8 -0.2", "9 0.54" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 10 11 12 13 14 15 rings", "6 16 17 19 20 21 22 rings", "7 1 5 12 14 16 17 18 rings" } } }, count { heavy-atom 22, 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 4 } } }