PC-Compound ::= { id { id cid 4496034 }, 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 }, element { 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, c, c, 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, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 26, 27, 4, 5, 6, 6, 7, 8, 28, 29, 7, 9, 12, 11, 10, 13, 15, 30, 14, 31, 16, 32, 19, 33, 17, 34, 18, 21, 16, 35, 36, 18, 37, 38, 20, 39, 22, 23, 40, 41, 42, 24, 43, 25, 44, 26, 45, 26, 46, 47, 48, 49 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 33, right 19, rtop 20, rbottom 39, 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 }, conformers { { x { { 67558, 10, -4 }, { -19812, 10, -4 }, { -1493, 10, -3 }, { -1807, 10, -3 }, { -31901, 10, -4 }, { -9987, 10, -4 }, { -28585, 10, -4 }, { -1754, 10, -3 }, { -45049, 10, -4 }, { -5312, 10, -4 }, { -3887, 10, -3 }, { 3464, 10, -4 }, { -29294, 10, -4 }, { -4828, 10, -4 }, { -55159, 10, -4 }, { -52146, 10, -4 }, { -28809, 10, -4 }, { -16577, 10, -4 }, { 1369, 10, -3 }, { 27857, 10, -4 }, { 825, 10, -3 }, { 31066, 10, -4 }, { 37673, 10, -4 }, { 44472, 10, -4 }, { 5108, 10, -3 }, { 5448, 10, -3 }, { 7728, 10, -3 }, { -26486, 10, -4 }, { -9288, 10, -4 }, { -47513, 10, -4 }, { 3891, 10, -4 }, { -36633, 10, -4 }, { 5874, 10, -4 }, { -38886, 10, -4 }, { -65558, 10, -4 }, { -60222, 10, -4 }, { -37953, 10, -4 }, { -16334, 10, -4 }, { 11566, 10, -4 }, { 16389, 10, -4 }, { 8148, 10, -4 }, { 10451, 10, -4 }, { 23654, 10, -4 }, { 35169, 10, -4 }, { 47064, 10, -4 }, { 58341, 10, -4 }, { 77012, 10, -4 }, { 76322, 10, -4 }, { 87129, 10, -4 } }, y { { 254, 10, -4 }, { 5662, 10, -4 }, { 23574, 10, -4 }, { -624, 10, -3 }, { 11083, 10, -4 }, { 13472, 10, -4 }, { 22251, 10, -4 }, { -18622, 10, -4 }, { 7292, 10, -4 }, { -2311, 10, -3 }, { 30228, 10, -4 }, { 9959, 10, -4 }, { -25389, 10, -4 }, { -34583, 10, -4 }, { 15342, 10, -4 }, { 26611, 10, -4 }, { -36862, 10, -4 }, { -41458, 10, -4 }, { 13042, 10, -4 }, { 9676, 10, -4 }, { -39495, 10, -4 }, { -436, 10, -4 }, { 16699, 10, -4 }, { -3614, 10, -4 }, { 13521, 10, -4 }, { 3362, 10, -4 }, { 7779, 10, -4 }, { -684, 10, -3 }, { -5356, 10, -4 }, { -1318, 10, -4 }, { -17944, 10, -4 }, { 39003, 10, -4 }, { 5066, 10, -4 }, { -22071, 10, -4 }, { 12798, 10, -4 }, { 32679, 10, -4 }, { -42233, 10, -4 }, { -50401, 10, -4 }, { 18417, 10, -4 }, { -3721, 10, -3 }, { -50364, 10, -4 }, { -34786, 10, -4 }, { -6274, 10, -4 }, { 24645, 10, -4 }, { -11566, 10, -4 }, { 19336, 10, -4 }, { 18383, 10, -4 }, { 625, 10, -3 }, { 3978, 10, -4 } }, z { { 4597, 10, -4 }, { 7417, 10, -4 }, { -4803, 10, -4 }, { 15475, 10, -4 }, { 3877, 10, -4 }, { 1998, 10, -4 }, { -3745, 10, -4 }, { 6939, 10, -4 }, { 6602, 10, -4 }, { 2136, 10, -4 }, { -904, 10, -3 }, { 4244, 10, -4 }, { 397, 10, -3 }, { -5783, 10, -4 }, { 1252, 10, -4 }, { -6432, 10, -4 }, { -3949, 10, -4 }, { -8825, 10, -4 }, { -4139, 10, -4 }, { -1835, 10, -4 }, { -11007, 10, -4 }, { 7068, 10, -4 }, { -863, 10, -3 }, { 924, 10, -3 }, { -6459, 10, -4 }, { 2476, 10, -4 }, { -2645, 10, -4 }, { 22493, 10, -4 }, { 21924, 10, -4 }, { 1269, 10, -3 }, { 4606, 10, -4 }, { -15021, 10, -4 }, { 13602, 10, -4 }, { 7792, 10, -4 }, { 3149, 10, -4 }, { -10446, 10, -4 }, { -6292, 10, -4 }, { -14995, 10, -4 }, { -13364, 10, -4 }, { -4041, 10, -4 }, { -12358, 10, -4 }, { -20639, 10, -4 }, { 12415, 10, -4 }, { -15609, 10, -4 }, { 16178, 10, -4 }, { -12037, 10, -4 }, { 86, 10, -4 }, { -13448, 10, -4 }, { 26, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00449AA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829717, 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 { 30555, 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 { "10050765 1 18266739280960118940", "10411042 1 17905327682532279179", "10483366 6 18268977847932002239", "107951 10 17894919507361921995", "10871710 139 18263930014932293627", "10940486 97 18335424625084616092", "11524674 6 18201997712068707894", "12107183 9 18190732047749621762", "12156800 1 16412055471181581847", "12522641 33 18339075983299617149", "12597179 24 18202005395533345374", "12788726 201 18190734434975945746", "13004483 165 17979629366415864279", "138480 1 17330273870971993663", "14659021 117 18048024470442624578", "14713325 29 18335140947026805739", "14866123 147 18340208613156799459", "15042514 8 18263369251734008419", "15131766 46 14781266525302779486", "15230672 131 18337392635567233342", "15403338 16 16808688725824261771", "15439362 3 18050849914467307437", "15927050 60 18341610369796037423", "167882 2 18122343484667623755", "18681886 176 18334571343699973248", "20511986 3 17894900837687841856", "20554085 129 18057303038093912840", "20771845 165 18118689816187128452", "21133410 171 17258720244545638938", "21236236 1 18340205288266082051", "21344244 246 18340760430660225119", "21703447 108 17908411807988772304", "22182313 1 18119272609411482107", "23559900 14 18122345670700157542", "23569943 247 13972311669197109548", "255183 313 18269854128438642667", "3027735 51 18201715206321627327", "32027 91 17985846843696304774", "3298306 158 18339645520994067231", "338550 245 18334300877172250462", "38695281 34 18266455417590610525", "4017518 198 18271247128067468510", "4073 2 17168437047276126648", "44062 13 18410578430811997688", "4409770 3 18338793524348179607", "5080951 261 18045751672639323700", "5085150 59 18272078392974997198", "508706 21 18342749554273908790", "5171179 24 17913201250300332441", "5265222 85 18337962289389175036", "532947 4 18123754149617191799", "559249 180 18334857229781273754", "59025328 239 16549429794238808855", "59755656 520 18408315575457093740", "6327066 14 18335697196250788645", "6669772 16 18271810051744397871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53982, 10, -2 }, { 1378, 10, -2 }, { 498, 10, -2 }, { 104, 10, -2 }, { 2396, 10, -2 }, { 618, 10, -2 }, { -7, 10, -2 }, { -1006, 10, -2 }, { 14, 10, -2 }, { -652, 10, -2 }, { 215, 10, -2 }, { -13, 10, -2 }, { 2, 10, -1 }, { 16, 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 { 1189228, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 22, 20, 21, 6, 17, 13, 11, 16, 19, 12, 10, 14, 18, 5, 8, 4, 7, 9, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.11", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 0.05", "20 0.03", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.15", "6 0.14", "7 0.23", "8 -0.14", "9 -0.15" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "3 2 3 6 cation", "5 2 3 5 6 7 rings", "6 20 22 23 24 25 26 rings", "6 5 7 9 11 15 16 rings", "6 8 10 13 14 17 18 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 1 } }