PC-Compounds ::= { { id { id cid 49826488 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 19, 9, 17, 24, 20, 36, 6, 9, 10, 8, 25, 8, 9, 11, 18, 14, 15, 12, 26, 13, 16, 17, 27, 21, 28, 22, 29, 19, 30, 20, 31, 32, 20, 23, 33, 23, 34, 35, 37, 38, 39 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 11, rtop 12, rbottom 26, 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 }, conformers { { x { { -48344, 10, -4 }, { 21424, 10, -4 }, { -47757, 10, -4 }, { -60298, 10, -4 }, { 26417, 10, -4 }, { 18394, 10, -4 }, { 4178, 10, -4 }, { 5034, 10, -4 }, { 18229, 10, -4 }, { 40223, 10, -4 }, { -6453, 10, -4 }, { -20548, 10, -4 }, { -27623, 10, -4 }, { 47162, 10, -4 }, { 47225, 10, -4 }, { -26818, 10, -4 }, { -40968, 10, -4 }, { -5121, 10, -4 }, { -40163, 10, -4 }, { -47239, 10, -4 }, { 61104, 10, -4 }, { 61167, 10, -4 }, { 68106, 10, -4 }, { -47331, 10, -4 }, { 22017, 10, -4 }, { -5131, 10, -4 }, { -22805, 10, -4 }, { 4262, 10, -3 }, { 42257, 10, -4 }, { -2127, 10, -3 }, { -2941, 10, -4 }, { -15592, 10, -4 }, { 66524, 10, -4 }, { 66626, 10, -4 }, { 78961, 10, -4 }, { -63048, 10, -4 }, { -5164, 10, -3 }, { -37034, 10, -4 }, { -53246, 10, -4 } }, y { { 27635, 10, -4 }, { 9824, 10, -4 }, { -19147, 10, -4 }, { 656, 10, -4 }, { -625, 10, -4 }, { -5456, 10, -4 }, { 2741, 10, -4 }, { -3544, 10, -4 }, { 4709, 10, -4 }, { -1, 10, -1 }, { 6522, 10, -4 }, { 5038, 10, -4 }, { -646, 10, -3 }, { 4222, 10, -4 }, { -6599, 10, -4 }, { 15127, 10, -4 }, { -7869, 10, -4 }, { -675, 10, -3 }, { 13719, 10, -4 }, { 2221, 10, -4 }, { 3845, 10, -4 }, { -6976, 10, -4 }, { -1753, 10, -4 }, { -30079, 10, -4 }, { -918, 10, -3 }, { 11159, 10, -4 }, { -14367, 10, -4 }, { 8742, 10, -4 }, { -10791, 10, -4 }, { 24087, 10, -4 }, { -1145, 10, -3 }, { -5164, 10, -4 }, { 7908, 10, -4 }, { -11337, 10, -4 }, { -2048, 10, -4 }, { 8537, 10, -4 }, { -27209, 10, -4 }, { -33533, 10, -4 }, { -38274, 10, -4 } }, z { { -14578, 10, -4 }, { 18982, 10, -4 }, { 9695, 10, -4 }, { -4761, 10, -4 }, { -1679, 10, -4 }, { -11891, 10, -4 }, { 3383, 10, -4 }, { -963, 10, -3 }, { 839, 10, -3 }, { -1448, 10, -4 }, { 10527, 10, -4 }, { 648, 10, -3 }, { 9985, 10, -4 }, { 9467, 10, -4 }, { -12134, 10, -4 }, { -831, 10, -4 }, { 6181, 10, -4 }, { -17724, 10, -4 }, { -4636, 10, -4 }, { -113, 10, -3 }, { 9697, 10, -4 }, { -11904, 10, -4 }, { -989, 10, -4 }, { 544, 10, -4 }, { -20546, 10, -4 }, { 20277, 10, -4 }, { 15699, 10, -4 }, { 18156, 10, -4 }, { -20824, 10, -4 }, { -3546, 10, -4 }, { -27287, 10, -4 }, { -15786, 10, -4 }, { 18188, 10, -4 }, { -2022, 10, -3 }, { -81, 10, -3 }, { -9756, 10, -4 }, { -9099, 10, -4 }, { -821, 10, -4 }, { 4718, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F84AB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1003773, 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 { 40596, 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 18130777998105927736", "11089746 13 17022624182617483308", "11315181 36 17385730209224189773", "11545043 162 18411136956716995825", "11796584 16 18337108956454427618", "12236239 1 16515685533368860601", "12516196 113 15574718010376759748", "12616971 3 15719401607156463356", "13583140 156 18342730819457238151", "1420 363 17917999373410177490", "14294032 229 17823126849579321773", "14848160 23 18272373066327673042", "14849402 71 13901610996571155218", "15183329 4 15864070975121166682", "17844677 252 18334299794297315688", "17980427 23 17022914431869274543", "18927931 339 18261396672076321259", "19489759 90 18259987063266221257", "200 152 15936407848974766317", "20567600 75 18413111641199126238", "21033648 144 16271344405781478528", "21033648 29 17917695882141464488", "21236236 1 14490462058864626695", "21267235 1 17060350591899602726", "21623969 137 17275111634646820006", "21641784 216 12685375085573337470", "21682296 61 16988016976934553718", "220451 1 18187369796371810034", "2303208 19 18131080328953489814", "23081809 10 17022621970888459520", "23402539 116 17240484710388998167", "23536379 177 17894912902139660688", "23557571 272 18411138009564654005", "23559900 14 18410007762728661553", "23569914 152 16190586053704549036", "23569914 2 17612259313358397636", "23569943 247 14834744391666258990", "29717793 49 16805044000314488074", "314194 84 16415197845696555798", "34797466 226 18335714848888089756", "397830 11 18127965506979883432", "5104073 3 17346046554646679994", "542803 24 16877946014127756992", "6327066 14 17097760280881598517", "7495541 125 18200880681290579752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47228, 10, -2 }, { 1658, 10, -2 }, { 193, 10, -2 }, { 147, 10, -2 }, { 1334, 10, -2 }, { 27, 10, -2 }, { 12, 10, -2 }, { 79, 10, -2 }, { 173, 10, -2 }, { -54, 10, -1 }, { 41, 10, -2 }, { 89, 10, -2 }, { -11, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1016658, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 7, 5, 4, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.11", "10 0.12", "11 -0.18", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.3", "19 0.11", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "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 0.45", "4 -0.53", "5 -0.16", "6 -0.52", "7 0.01", "8 0.1", "9 0.62" } }, { 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 { 3, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "5 5 6 7 8 9 rings", "6 10 14 15 21 22 23 rings", "6 12 13 16 17 19 20 rings" } } }, count { heavy-atom 24, 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 5 } } }