PC-Compounds ::= { { id { id cid 4186094 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 12, 17, 27, 15, 6, 12, 39, 13, 15, 40, 7, 8, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 14, 17, 41, 16, 19, 21, 23, 19, 20, 24, 42, 22, 25, 22, 43, 44, 26, 45, 46, 47, 48, 49, 50, 51, 27, 52, 53 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 5, lbottom 12, right 14, rtop 17, rbottom 41, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 13038, 10, -4 }, { 32527, 10, -4 }, { -12219, 10, -4 }, { 15927, 10, -4 }, { -8845, 10, -4 }, { 22673, 10, -4 }, { 19398, 10, -4 }, { 37801, 10, -4 }, { 26089, 10, -4 }, { 44462, 10, -4 }, { 41149, 10, -4 }, { 1162, 10, -3 }, { 4713, 10, -4 }, { 12402, 10, -4 }, { -16505, 10, -4 }, { -31108, 10, -4 }, { 26555, 10, -4 }, { -52253, 10, -4 }, { -38548, 10, -4 }, { -58205, 10, -4 }, { -36748, 10, -4 }, { -50452, 10, -4 }, { 35648, 10, -4 }, { -60345, 10, -4 }, { -72856, 10, -4 }, { 4826, 10, -3 }, { 45825, 10, -4 }, { 18915, 10, -4 }, { 8547, 10, -4 }, { 22794, 10, -4 }, { 42273, 10, -4 }, { 40018, 10, -4 }, { 21682, 10, -4 }, { 24145, 10, -4 }, { 55324, 10, -4 }, { 41211, 10, -4 }, { 45507, 10, -4 }, { 45748, 10, -4 }, { 14665, 10, -4 }, { -13092, 10, -4 }, { 7768, 10, -4 }, { -33888, 10, -4 }, { -31168, 10, -4 }, { -54947, 10, -4 }, { 33634, 10, -4 }, { -68129, 10, -4 }, { -64977, 10, -4 }, { -54186, 10, -4 }, { -75572, 10, -4 }, { -75903, 10, -4 }, { -78626, 10, -4 }, { 57917, 10, -4 }, { 52131, 10, -4 } }, y { { -3811, 10, -4 }, { -19016, 10, -4 }, { 7482, 10, -4 }, { 8906, 10, -4 }, { -11522, 10, -4 }, { 19989, 10, -4 }, { 33211, 10, -4 }, { 17621, 10, -4 }, { 34381, 10, -4 }, { 18815, 10, -4 }, { 32097, 10, -4 }, { -2219, 10, -4 }, { -12457, 10, -4 }, { -22012, 10, -4 }, { -1555, 10, -4 }, { -2317, 10, -4 }, { -22915, 10, -4 }, { 8571, 10, -4 }, { 9293, 10, -4 }, { -3745, 10, -4 }, { -14617, 10, -4 }, { -15339, 10, -4 }, { -27549, 10, -4 }, { 21121, 10, -4 }, { -4769, 10, -4 }, { -26442, 10, -4 }, { -21199, 10, -4 }, { 20596, 10, -4 }, { 34319, 10, -4 }, { 4153, 10, -3 }, { 25067, 10, -4 }, { 7806, 10, -4 }, { 27161, 10, -4 }, { 44333, 10, -4 }, { 17872, 10, -4 }, { 1054, 10, -3 }, { 32328, 10, -4 }, { 40292, 10, -4 }, { 9133, 10, -4 }, { -18432, 10, -4 }, { -29334, 10, -4 }, { 18889, 10, -4 }, { -2392, 10, -3 }, { -25025, 10, -4 }, { -31273, 10, -4 }, { 2052, 10, -3 }, { 22941, 10, -4 }, { 29876, 10, -4 }, { 1139, 10, -4 }, { -15105, 10, -4 }, { -1304, 10, -4 }, { -29119, 10, -4 }, { -18559, 10, -4 } }, z { { -20411, 10, -4 }, { -7485, 10, -4 }, { -11208, 10, -4 }, { -1274, 10, -4 }, { 1763, 10, -4 }, { -766, 10, -3 }, { -643, 10, -4 }, { -8266, 10, -4 }, { 13052, 10, -4 }, { 5441, 10, -4 }, { 12174, 10, -4 }, { -8305, 10, -4 }, { 206, 10, -4 }, { 5744, 10, -4 }, { -4074, 10, -4 }, { -1428, 10, -4 }, { 3986, 10, -4 }, { 785, 10, -4 }, { -1713, 10, -4 }, { 3515, 10, -4 }, { 1244, 10, -4 }, { 3746, 10, -4 }, { 13072, 10, -4 }, { 502, 10, -4 }, { 6226, 10, -4 }, { 6746, 10, -4 }, { -5734, 10, -4 }, { -17951, 10, -4 }, { 508, 10, -4 }, { -6944, 10, -4 }, { -14978, 10, -4 }, { -12585, 10, -4 }, { 20026, 10, -4 }, { 17213, 10, -4 }, { 4328, 10, -4 }, { 11863, 10, -4 }, { 22225, 10, -4 }, { 6514, 10, -4 }, { 8804, 10, -4 }, { 7874, 10, -4 }, { 12321, 10, -4 }, { -3779, 10, -4 }, { 1147, 10, -4 }, { 5775, 10, -4 }, { 2302, 10, -3 }, { -7174, 10, -4 }, { 10254, 10, -4 }, { -1832, 10, -4 }, { 15033, 10, -4 }, { 8209, 10, -4 }, { -2409, 10, -4 }, { 10782, 10, -4 }, { -14098, 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 "003FDFEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623588, 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 { 40603, 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 { "10006869 2 18202001015147179441", "10165383 225 18187935044824104220", "10411042 1 18194683662464644450", "1100329 8 17907295455968548472", "11405975 8 18408889508269638131", "12107183 9 18122347878973088417", "12516196 113 18337952273409733970", "12549972 3 17895493508387229587", "12616971 3 18131067126566815983", "12925494 130 18338510821417614649", "13073987 5 18408890642446887865", "13533116 47 18408888447159449915", "13878862 14 18265029411018037357", "13899415 154 18338241466774699142", "14341114 176 18410015420850197547", "14739800 52 17988354974793205369", "14849402 71 18409173224876730080", "14955137 171 18269838614669317710", "15420108 30 18057304284530960510", "15475509 84 18197214754631010496", "15927050 60 18195808698993221110", "17844677 252 18411424973477387851", "17980427 26 18055337279456176180", "18681886 176 18343017757590827074", "18785283 64 18334569183668234264", "21033648 29 17912073169236282640", "21304253 13 18269266881749998866", "2132832 1 18059297552313318601", "21344244 78 18201708523077558872", "21452121 103 18410008866334549457", "21792934 111 18259705576491551985", "21859007 373 17460012030256168973", "22182313 1 17677028197205706151", "23559900 14 18113903762593870703", "24771293 8 18200010942456273042", "3411729 13 18410854408562846304", "3421961 26 18335417941893274702", "350125 39 18261676965404041981", "376196 1 16912839231033018200", "3886686 26 16026731291079945266", "4073 2 18041850630905871587", "4093350 32 17561086895644425942", "4112364 45 17345737711969183928", "4144715 1 18336554845828167979", "5104073 3 18409740552018465993", "513532 50 18131359626734897742", "5385378 56 18338794619770548976", "5895379 119 17273152193009164224", "59755656 215 18408889568125055580", "67856867 119 18412260640811077539", "7495541 125 18260551082524503115", "9896288 288 17326606403410059320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 1475, 10, -2 }, { 412, 10, -2 }, { 113, 10, -2 }, { 2404, 10, -2 }, { 183, 10, -2 }, { 11, 10, -2 }, { 8, 10, -2 }, { -312, 10, -2 }, { -736, 10, -2 }, { -138, 10, -2 }, { -102, 10, -2 }, { 16, 10, -2 }, { 56, 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 { 1129545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2912, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 25, 43, 26, 22, 18, 28, 17, 61, 49, 24, 46, 13, 31, 56, 35, 42, 27, 33, 21, 39, 62, 59, 51, 37, 54, 44, 23, 29, 6, 48, 47, 34, 15, 36, 12, 38, 45, 8, 52, 63, 55, 30, 50, 64, 3, 19, 40, 10, 32, 57, 9, 2, 4, 20, 16, 7, 11, 58, 66, 5, 60, 65, 41, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "12 0.62", "13 0.12", "14 -0.11", "15 0.54", "16 0.09", "17 0.09", "18 -0.14", "19 -0.15", "2 -0.28", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 0.14", "26 -0.15", "27 -0.01", "3 -0.57", "39 0.37", "4 -0.73", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.54", "52 0.15", "53 0.15", "6 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 17 23 26 27 rings", "6 16 18 19 20 21 22 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 27, 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 4 } } }