PC-Compounds ::= { { id { id cid 44143817 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 23, 23 }, aid2 { 22, 10, 17, 23, 18, 23, 6, 7, 9, 24, 8, 25, 26, 10, 27, 28, 11, 12, 13, 14, 11, 29, 15, 16, 20, 30, 21, 31, 17, 32, 19, 33, 18, 19, 34, 22, 35, 22, 36, 37, 38 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 7, below 24, parity counterclockwise, 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, 38 }, conformers { { x { { 65873, 10, -4 }, { 7898, 10, -4 }, { -43635, 10, -4 }, { -57288, 10, -4 }, { 17732, 10, -4 }, { 4748, 10, -4 }, { 19333, 10, -4 }, { -7234, 10, -4 }, { 29855, 10, -4 }, { 7146, 10, -4 }, { -6109, 10, -4 }, { -20576, 10, -4 }, { 33887, 10, -4 }, { 36966, 10, -4 }, { -25114, 10, -4 }, { -28544, 10, -4 }, { -37589, 10, -4 }, { -45387, 10, -4 }, { -4114, 10, -3 }, { 45031, 10, -4 }, { 48111, 10, -4 }, { 52143, 10, -4 }, { -56109, 10, -4 }, { 16835, 10, -4 }, { 3204, 10, -4 }, { 5641, 10, -4 }, { 20393, 10, -4 }, { 28093, 10, -4 }, { -14711, 10, -4 }, { 28418, 10, -4 }, { 34054, 10, -4 }, { -19153, 10, -4 }, { -25006, 10, -4 }, { -47309, 10, -4 }, { 48052, 10, -4 }, { 53524, 10, -4 }, { -56976, 10, -4 }, { -64346, 10, -4 } }, y { { 27172, 10, -4 }, { -42743, 10, -4 }, { 19361, 10, -4 }, { 13556, 10, -4 }, { -8824, 10, -4 }, { -157, 10, -3 }, { -21681, 10, -4 }, { -10783, 10, -4 }, { 23, 10, -3 }, { -30516, 10, -4 }, { -24128, 10, -4 }, { -4506, 10, -4 }, { 7888, 10, -4 }, { 898, 10, -4 }, { 4707, 10, -4 }, { -7893, 10, -4 }, { 10273, 10, -4 }, { 6958, 10, -4 }, { -2107, 10, -4 }, { 16211, 10, -4 }, { 922, 10, -3 }, { 16876, 10, -4 }, { 21398, 10, -4 }, { -1184, 10, -3 }, { 6857, 10, -4 }, { 2691, 10, -4 }, { -19868, 10, -4 }, { -27287, 10, -4 }, { -30738, 10, -4 }, { 7477, 10, -4 }, { -4657, 10, -4 }, { 7437, 10, -4 }, { -15021, 10, -4 }, { -4683, 10, -4 }, { 22128, 10, -4 }, { 9691, 10, -4 }, { 32006, 10, -4 }, { 1875, 10, -3 } }, z { { 103, 10, -3 }, { 4349, 10, -4 }, { 14043, 10, -4 }, { -4948, 10, -4 }, { -348, 10, -3 }, { 473, 10, -4 }, { 4678, 10, -4 }, { 31, 10, -4 }, { -2342, 10, -4 }, { 3248, 10, -4 }, { 1165, 10, -4 }, { -1611, 10, -4 }, { -13281, 10, -4 }, { 9639, 10, -4 }, { 7859, 10, -4 }, { -12689, 10, -4 }, { 5913, 10, -4 }, { -493, 10, -3 }, { -14426, 10, -4 }, { -12241, 10, -4 }, { 10681, 10, -4 }, { -259, 10, -4 }, { 7097, 10, -4 }, { -14031, 10, -4 }, { -64, 10, -2 }, { 10554, 10, -4 }, { 15425, 10, -4 }, { 1203, 10, -4 }, { 873, 10, -4 }, { -22663, 10, -4 }, { 18482, 10, -4 }, { 16506, 10, -4 }, { -20107, 10, -4 }, { -22959, 10, -4 }, { -20844, 10, -4 }, { 20097, 10, -4 }, { 4478, 10, -4 }, { 13828, 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 "02A194C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626847, 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 { 35679, 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 { "10319926 262 14996278068313105725", "10411042 1 17472416552289172930", "10498660 4 17632859715485152528", "10554248 39 17627219067276499749", "11049842 53 16053515540207825455", "11135609 201 18341620360015815235", "12236239 1 18200869587674728303", "12293681 160 17988929976572175632", "12390115 104 18337683013082252966", "12403259 118 17604718896556712804", "12403259 327 15792023289319660976", "12422481 6 17385998430079732988", "12633257 1 16009040517690518592", "12760667 363 10591774198518244716", "12788726 201 17975401735723418978", "12892183 10 14996554080080788318", "13103583 49 11386354911871739951", "13540713 4 18266199338671969514", "13540713 5 18269255920925589263", "13583140 156 15791998009047016342", "13590594 115 17690004436047992570", "13631057 29 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18341050834515059182", "22950370 63 9367351457067610450", "23559900 14 18193556653997498787", "23569917 315 18408598184570161594", "23929065 36 17838880878997665658", "270888 7 18411700988976230352", "283562 15 18191864750362986531", "2838139 119 18059570339008986544", "312425 54 13623796207515916933", "3472631 163 18201720669150554677", "34797466 226 15697706108210482881", "350125 39 18264490586116826454", "351380 3 9655580720664991828", "38570 142 18270700674286234847", "44062 13 10375601369402485459", "445580 204 18201721773532240448", "469060 322 18191885615614089835", "474 4 18408323254990623819", "5104073 3 18040992977613553450", "5385378 56 18334012749175082250", "543368 44 18272087206427126301", "57634706 229 18266760123903078856", "57724786 102 18040439901879668020", "5924683 9 15936981859012398489", "59682541 52 16988574455199873308", "59755656 520 18409725188535787270", "6034566 193 18115884055512103276", "6058803 2 18056748833548629703", "6328613 192 18191308381053531548", "633830 44 18341895160381648310", "636775 72 17982726670067710472", "67856867 119 18267296539374738235", "76465 3 9295290534187441490", "77188 2 17544755625772624610", "7808743 9 18337952406595437616", "7970288 3 9439409020978392728", "960060 61 12823289104712393472", "9981440 41 18334859449900136251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45759, 10, -2 }, { 1408, 10, -2 }, { 334, 10, -2 }, { 119, 10, -2 }, { 248, 10, -2 }, { 303, 10, -2 }, { 17, 10, -2 }, { -1621, 10, -2 }, { -7, 10, -2 }, { 105, 10, -2 }, { -78, 10, -2 }, { -23, 10, -2 }, { -31, 10, -2 }, { -132, 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 { 1004587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2483, 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 { 1, 16, 10, 17, 5, 9, 13, 4, 7, 2, 15, 11, 14, 12, 3, 6, 8 } } } } }, 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 -0.18", "10 0.49", "11 -0.14", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "23 0.56", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 0.14", "6 0.14", "7 0.06", "8 -0.17", "9 -0.14" } }, { 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 { 32, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 3 4 17 18 23 rings", "6 12 15 16 17 18 19 rings", "6 5 6 7 8 10 11 rings", "6 9 13 14 20 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }