PC-Compounds ::= { { id { id cid 16632617 }, 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 { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 10, 14, 22, 11, 12, 8, 10, 11, 9, 11, 26, 12, 15, 28, 12, 24, 25, 10, 13, 14, 27, 16, 17, 18, 19, 29, 20, 30, 21, 31, 22, 32, 23, 33, 23, 34, 35, 36 }, order { double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 6, lbottom 10, right 13, rtop 14, rbottom 27, parity same, 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 }, conformers { { x { { -8984, 10, -4 }, { -50236, 10, -4 }, { -6606, 10, -4 }, { 15736, 10, -4 }, { -3787, 10, -4 }, { -23459, 10, -4 }, { 32666, 10, -4 }, { 9883, 10, -4 }, { -24578, 10, -4 }, { -11631, 10, -4 }, { -10687, 10, -4 }, { 19545, 10, -4 }, { -35273, 10, -4 }, { -48138, 10, -4 }, { 44499, 10, -4 }, { -59408, 10, -4 }, { 56925, 10, -4 }, { 4374, 10, -3 }, { -69049, 10, -4 }, { 68589, 10, -4 }, { 55406, 10, -4 }, { -62984, 10, -4 }, { 6783, 10, -3 }, { 11195, 10, -4 }, { 11993, 10, -4 }, { -30828, 10, -4 }, { -34772, 10, -4 }, { 34101, 10, -4 }, { -60612, 10, -4 }, { 57658, 10, -4 }, { 34508, 10, -4 }, { -79153, 10, -4 }, { 78263, 10, -4 }, { 54832, 10, -4 }, { -66207, 10, -4 }, { 76912, 10, -4 } }, y { { 3464, 10, -4 }, { 87, 10, -4 }, { -22043, 10, -4 }, { 5539, 10, -4 }, { -10334, 10, -4 }, { -8908, 10, -4 }, { -7395, 10, -4 }, { -13961, 10, -4 }, { -1287, 10, -4 }, { -2089, 10, -4 }, { -14711, 10, -4 }, { -3985, 10, -4 }, { 5637, 10, -4 }, { 6456, 10, -4 }, { -631, 10, -4 }, { 13344, 10, -4 }, { -5473, 10, -4 }, { 10874, 10, -4 }, { 11061, 10, -4 }, { 119, 10, -3 }, { 17535, 10, -4 }, { 2939, 10, -4 }, { 12693, 10, -4 }, { -13986, 10, -4 }, { -23909, 10, -4 }, { -10171, 10, -4 }, { 11292, 10, -4 }, { -15691, 10, -4 }, { 1929, 10, -3 }, { -14427, 10, -4 }, { 15227, 10, -4 }, { 14857, 10, -4 }, { -2579, 10, -4 }, { 26495, 10, -4 }, { -1456, 10, -4 }, { 1788, 10, -3 } }, z { { 23098, 10, -4 }, { -983, 10, -3 }, { -15589, 10, -4 }, { -5023, 10, -4 }, { 4685, 10, -4 }, { -5954, 10, -4 }, { 4873, 10, -4 }, { 783, 10, -3 }, { 5311, 10, -4 }, { 12586, 10, -4 }, { -6682, 10, -4 }, { 1704, 10, -4 }, { 918, 10, -3 }, { 1987, 10, -4 }, { 1064, 10, -4 }, { 5829, 10, -4 }, { 5158, 10, -4 }, { -6787, 10, -4 }, { -4278, 10, -4 }, { 1403, 10, -4 }, { -10544, 10, -4 }, { -13575, 10, -4 }, { -6447, 10, -4 }, { 18702, 10, -4 }, { 3769, 10, -4 }, { -12791, 10, -4 }, { 18461, 10, -4 }, { 10592, 10, -4 }, { 14778, 10, -4 }, { 11277, 10, -4 }, { -10341, 10, -4 }, { -4729, 10, -4 }, { 4591, 10, -4 }, { -16658, 10, -4 }, { -22901, 10, -4 }, { -9372, 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 "00FDCB2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523739, 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 { 45673, 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 15719395053326701812", "106641 1 14273746157056987301", "11089746 13 18341611533963704616", "12236239 1 18411134740661791186", "12516196 113 10231754483406508374", "12760667 363 10231756686856424797", "12954195 1 15051741846245503771", "13167372 99 18187927236093563432", "13288520 33 12463570678036931971", "13533116 47 17274262738998890590", "13540713 4 16986290932357150747", "13668630 136 12247690361747965164", "13673619 4 12175622871393081794", "13685833 64 12031788067477523512", "13968360 50 18201717306196729151", "14123256 10 17275384300808896149", "14251764 18 12252193969442576187", "14767858 380 17846774101174140853", "15183329 4 18059858363335985544", "15348495 7 15575009415149456056", "15716309 27 9943806690401472537", "17134984 74 14548736201476277348", "17492 89 10590952812373301004", "18335252 114 18335130982064258796", "19784866 240 12031790279195783627", "200 152 11383838151599907322", "20157964 124 18334014960951377442", "20281389 69 17458343026664397052", "21033648 29 17459186447363602320", "21150785 3 18342735235047544031", "21267235 1 9799699203792835232", "21304253 13 14923948946295331191", "21637258 2 10591760957033525869", "22122407 14 18041294226298531936", "22224240 67 16008749117466341555", "23035841 295 9295286140383371077", "23402539 116 17275100626307770073", "23559900 14 16630233805538043098", "2767999 5 18411418405823850960", "2838139 119 18333730213109607405", "300161 21 18343302600549046930", "33382 64 11527952244279683364", "3472631 163 18341336681958336228", "351380 3 9223230728368145096", "397830 11 16878525529801720513", "4340502 62 15791449310005963210", "465052 167 10591754407213934297", "484989 97 17844237639961766247", "5104073 3 17386565916320244776", "5207 217 18060137648206305859", "5385378 56 15574704764840245648", "56616090 284 15841554084864310931", "5718773 13 13470144938851286660", "58902169 19 18341607144369887956", "59755656 215 15841554063405247332", "59755656 520 18408878547065329615", "999808 66 13398626195562694885" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43491, 10, -2 }, { 195, 10, -1 }, { 154, 10, -2 }, { 131, 10, -2 }, { 301, 10, -2 }, { 8, 10, -2 }, { 9, 10, -2 }, { 1119, 10, -2 }, { -227, 10, -2 }, { 95, 10, -2 }, { -37, 10, -2 }, { -129, 10, -2 }, { -27, 10, -2 }, { -87, 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 { 945869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2363, 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, 25, 21, 19, 12, 16, 36, 8, 45, 44, 9, 10, 29, 13, 38, 26, 14, 7, 15, 32, 11, 31, 37, 24, 33, 40, 28, 22, 35, 43, 20, 23, 2, 27, 42, 6, 39, 41, 4, 18, 30, 3, 17, 34, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.62", "11 0.69", "12 0.57", "13 -0.11", "14 0.09", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.01", "23 -0.15", "26 0.37", "27 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 -0.42", "6 -0.54", "7 -0.55", "8 0.36", "9 0.12" } }, { 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 { 54, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 2 14 16 19 22 rings", "5 5 6 9 10 11 rings", "6 15 17 18 20 21 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }