PC-Compounds ::= { { id { id cid 20923745 }, 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 }, element { br, cl, o, o, o, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 28, 22, 18, 29, 15, 17, 9, 12, 13, 16, 17, 32, 15, 19, 33, 10, 14, 13, 35, 36, 15, 30, 31, 14, 17, 18, 20, 21, 23, 24, 22, 34, 25, 37, 25, 26, 38, 27, 39, 40, 28, 41, 28, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 9612, 10, -3 }, { -70697, 10, -4 }, { -52515, 10, -4 }, { 28247, 10, -4 }, { -2608, 10, -3 }, { 8336, 10, -4 }, { -3453, 10, -3 }, { 45222, 10, -4 }, { 2922, 10, -4 }, { -9637, 10, -4 }, { 301, 10, -3 }, { 22265, 10, -4 }, { -299, 10, -4 }, { -11769, 10, -4 }, { 31978, 10, -4 }, { -47956, 10, -4 }, { -24293, 10, -4 }, { -56578, 10, -4 }, { 56911, 10, -4 }, { -52124, 10, -4 }, { -69761, 10, -4 }, { -65306, 10, -4 }, { 56224, 10, -4 }, { 69285, 10, -4 }, { -74124, 10, -4 }, { 67911, 10, -4 }, { 80972, 10, -4 }, { 80285, 10, -4 }, { -54022, 10, -4 }, { 24444, 10, -4 }, { 23352, 10, -4 }, { -32096, 10, -4 }, { 46572, 10, -4 }, { -4586, 10, -3 }, { 12266, 10, -4 }, { -3677, 10, -4 }, { -76688, 10, -4 }, { 47033, 10, -4 }, { 6997, 10, -3 }, { -84424, 10, -4 }, { 67215, 10, -4 }, { 90535, 10, -4 }, { -48508, 10, -4 }, { -49968, 10, -4 }, { -64609, 10, -4 } }, y { { 9721, 10, -4 }, { 32763, 10, -4 }, { -2139, 10, -3 }, { -45, 10, -3 }, { 15949, 10, -4 }, { -7737, 10, -4 }, { -3297, 10, -4 }, { -4321, 10, -4 }, { -18513, 10, -4 }, { -15344, 10, -4 }, { 1449, 10, -3 }, { -8203, 10, -4 }, { 2601, 10, -4 }, { -2447, 10, -4 }, { -384, 10, -3 }, { 368, 10, -4 }, { 4257, 10, -4 }, { -8784, 10, -4 }, { -1097, 10, -4 }, { 13162, 10, -4 }, { -5035, 10, -4 }, { 16911, 10, -4 }, { 3251, 10, -4 }, { -222, 10, -3 }, { 7812, 10, -4 }, { 6475, 10, -4 }, { 1003, 10, -4 }, { 5352, 10, -4 }, { -31438, 10, -4 }, { -18551, 10, -4 }, { -189, 10, -3 }, { -1278, 10, -3 }, { -7402, 10, -4 }, { 20741, 10, -4 }, { 16576, 10, -4 }, { 22107, 10, -4 }, { -12068, 10, -4 }, { 438, 10, -3 }, { -5595, 10, -4 }, { 10594, 10, -4 }, { 985, 10, -3 }, { 73, 10, -4 }, { -28773, 10, -4 }, { -40805, 10, -4 }, { -32922, 10, -4 } }, z { { -20314, 10, -4 }, { 1088, 10, -4 }, { -12596, 10, -4 }, { -6101, 10, -4 }, { 9236, 10, -4 }, { 11538, 10, -4 }, { -884, 10, -4 }, { 9729, 10, -4 }, { 5831, 10, -4 }, { 2878, 10, -4 }, { 1788, 10, -3 }, { 15893, 10, -4 }, { 12475, 10, -4 }, { 6883, 10, -4 }, { 5081, 10, -4 }, { -3575, 10, -4 }, { 5213, 10, -4 }, { -9367, 10, -4 }, { 2829, 10, -4 }, { -299, 10, -4 }, { -11962, 10, -4 }, { -2896, 10, -4 }, { -10407, 10, -4 }, { 9166, 10, -4 }, { -8725, 10, -4 }, { -17305, 10, -4 }, { 2269, 10, -4 }, { -10966, 10, -4 }, { -2592, 10, -4 }, { 18781, 10, -4 }, { 24764, 10, -4 }, { -3684, 10, -4 }, { 19336, 10, -4 }, { 4139, 10, -4 }, { 21477, 10, -4 }, { 18491, 10, -4 }, { -16508, 10, -4 }, { -15984, 10, -4 }, { 19477, 10, -4 }, { -10806, 10, -4 }, { -27615, 10, -4 }, { 7353, 10, -4 }, { 6481, 10, -4 }, { -6512, 10, -4 }, { -242, 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 "013F456100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829296, 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 { 55821, 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 { "10 15 11963398435650679182", "10054150 59 16969986450376229663", "10533779 47 13479408315403923016", "11200772 48 18342174501055440207", "11315181 36 17967249798438865659", "11456790 92 14851595584547591172", "12082328 90 18409164415993712903", "13540713 4 17913479418363040258", "13540713 5 17912931573772662722", "13668630 136 16057165004162887806", "13673619 4 15052015654589306210", "13685833 64 14836405839740804514", "13885169 127 14764353712932526851", "14294032 229 18263076626337206917", "14856354 85 18411416237809567103", "150020 25 17561081410828874236", "15064981 194 17678198168304624780", "15183329 4 18409167710038319784", "15198563 99 17203052880863033480", "15419008 91 17560497565490807000", "15461852 350 18410015468111039022", "15690457 1 12391510867801413876", "1577012 14 18113617885286296106", "1754911 235 18334861628313283212", "1768 4 16226054391808469804", "1818759 1 12607413191862118684", "18335252 114 17675920998166796468", "18681886 176 18271513282541678537", "195137 175 18114183029567280484", "20157964 124 17168141209796506514", "2026 5 15554449587018012373", "21033648 29 15575278826528143124", "21298829 104 17967537852688802412", "22224240 67 13912324585862604352", "22288116 15 18335422421349492383", "23522609 53 18189620449677738337", "23559900 14 18058429029181310785", "23576562 1 18264488571086536364", "2838139 119 17095240328140107828", "3092352 35 17967248693604207755", "3633792 109 18261116223855348346", "3711267 37 17023192600017021524", "4073 2 18041000614113456683", "4093350 32 13551460455060180096", "4107672 100 18343863338067180343", "445580 37 18271806792201745377", "5219985 9 12247677180081988050", "5470011 282 17203613701371900924", "5758199 1 17749388152488068611", "58902169 19 18113335340963163902", "59682541 35 14201403776606856197", "6201320 82 17823696353014936789", "636775 72 14635137981708969287", "999808 66 15985109634290499358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55712, 10, -2 }, { 3006, 10, -2 }, { 218, 10, -2 }, { 156, 10, -2 }, { 3323, 10, -2 }, { 1, 10, -2 }, { 13, 10, -2 }, { -1175, 10, -2 }, { 1578, 10, -2 }, { -608, 10, -2 }, { 14, 10, -2 }, { 18, 10, -1 }, { -11, 10, -2 }, { -316, 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 { 1175363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3196, 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, 12, 96, 76, 61, 86, 17, 27, 43, 128, 77, 124, 102, 85, 97, 115, 10, 36, 79, 112, 19, 55, 92, 74, 134, 47, 50, 32, 114, 130, 30, 38, 111, 84, 26, 83, 91, 100, 132, 67, 21, 59, 133, 25, 73, 103, 89, 95, 113, 119, 23, 24, 63, 60, 109, 28, 71, 66, 88, 78, 29, 122, 56, 129, 105, 99, 81, 108, 80, 127, 45, 13, 53, 118, 11, 40, 54, 18, 125, 104, 106, 90, 68, 136, 9, 6, 72, 15, 121, 42, 57, 98, 75, 94, 101, 46, 33, 93, 22, 58, 135, 41, 34, 48, 82, 126, 3, 62, 65, 120, 39, 110, 116, 5, 107, 87, 70, 31, 64, 4, 20, 8, 131, 16, 137, 2, 51, 14, 52, 123, 37, 44, 117, 69, 49, 7, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.11", "10 -0.23", "11 -0.88", "12 0.32", "13 -0.07", "14 0.14", "15 0.57", "16 0.12", "17 0.72", "18 0.08", "19 0.12", "2 -0.18", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.11", "29 0.28", "3 -0.36", "32 0.37", "33 0.37", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.31", "7 -0.55", "8 -0.55", "9 -0.42" } }, { 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 { 8, 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 { "11", "1 1 hydrophobe", "1 11 cation", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "5 6 9 10 13 14 rings", "6 16 18 20 21 22 25 rings", "6 19 23 24 26 27 28 rings" } } }, count { heavy-atom 29, 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 14 } } }