PC-Compounds ::= { { id { id cid 23577107 }, 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, 50, 51 }, element { cl, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 19, 14, 45, 26, 51, 26, 6, 7, 8, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 33, 34, 35, 36, 37, 38, 39, 40, 41, 15, 42, 16, 17, 18, 17, 43, 44, 19, 20, 21, 22, 46, 23, 47, 23, 48, 24, 25, 49, 26, 50 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 24, ltop 23, lbottom 49, right 25, rtop 50, rbottom 26, parity opposite, 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, 50, 51 }, conformers { { x { { -5139, 10, -4 }, { 46597, 10, -4 }, { -78772, 10, -4 }, { -7675, 10, -3 }, { 40084, 10, -4 }, { 48612, 10, -4 }, { 33559, 10, -4 }, { 49976, 10, -4 }, { 29532, 10, -4 }, { 40791, 10, -4 }, { 43122, 10, -4 }, { 43615, 10, -4 }, { 16021, 10, -4 }, { 33442, 10, -4 }, { 6421, 10, -4 }, { 23842, 10, -4 }, { 10332, 10, -4 }, { -7594, 10, -4 }, { -13778, 10, -4 }, { -14952, 10, -4 }, { -2732, 10, -3 }, { -28493, 10, -4 }, { -34677, 10, -4 }, { -48802, 10, -4 }, { -57768, 10, -4 }, { -719, 10, -2 }, { 56263, 10, -4 }, { 54479, 10, -4 }, { 26567, 10, -4 }, { 27609, 10, -4 }, { 57718, 10, -4 }, { 556, 10, -2 }, { 33293, 10, -4 }, { 47649, 10, -4 }, { 35799, 10, -4 }, { 49984, 10, -4 }, { 48927, 10, -4 }, { 37363, 10, -4 }, { 38873, 10, -4 }, { 51331, 10, -4 }, { 36164, 10, -4 }, { 12481, 10, -4 }, { 26747, 10, -4 }, { 2977, 10, -4 }, { 47378, 10, -4 }, { -10294, 10, -4 }, { -32134, 10, -4 }, { -33767, 10, -4 }, { -52135, 10, -4 }, { -55155, 10, -4 }, { -88264, 10, -4 } }, y { { -15958, 10, -4 }, { -17333, 10, -4 }, { 8209, 10, -4 }, { 8039, 10, -4 }, { 8834, 10, -4 }, { 1161, 10, -3 }, { 22181, 10, -4 }, { 3316, 10, -4 }, { -2101, 10, -4 }, { 16511, 10, -4 }, { 33576, 10, -4 }, { -666, 10, -4 }, { 605, 10, -4 }, { -14523, 10, -4 }, { -9112, 10, -4 }, { -24239, 10, -4 }, { -21533, 10, -4 }, { -631, 10, -3 }, { -9043, 10, -4 }, { -728, 10, -4 }, { -6193, 10, -4 }, { 2122, 10, -4 }, { -611, 10, -4 }, { 2356, 10, -4 }, { 4054, 10, -4 }, { 6937, 10, -4 }, { 19132, 10, -4 }, { 2922, 10, -4 }, { 26045, 10, -4 }, { 20307, 10, -4 }, { 10806, 10, -4 }, { -533, 10, -3 }, { 9242, 10, -4 }, { 18112, 10, -4 }, { 26038, 10, -4 }, { 30909, 10, -4 }, { 36825, 10, -4 }, { 42247, 10, -4 }, { 7858, 10, -4 }, { -4466, 10, -4 }, { -8575, 10, -4 }, { 10093, 10, -4 }, { -33959, 10, -4 }, { -2922, 10, -3 }, { -26386, 10, -4 }, { 1514, 10, -4 }, { -8346, 10, -4 }, { 6644, 10, -4 }, { 3093, 10, -4 }, { 3202, 10, -4 }, { 10147, 10, -4 } }, z { { 24792, 10, -4 }, { -9471, 10, -4 }, { -13791, 10, -4 }, { 8932, 10, -4 }, { 914, 10, -4 }, { -11968, 10, -4 }, { 5949, 10, -4 }, { 1178, 10, -3 }, { -2297, 10, -4 }, { -24123, 10, -4 }, { 9376, 10, -4 }, { 2507, 10, -3 }, { -127, 10, -4 }, { -7294, 10, -4 }, { -2955, 10, -4 }, { -10122, 10, -4 }, { -7952, 10, -4 }, { -704, 10, -4 }, { 11495, 10, -4 }, { -11158, 10, -4 }, { 13243, 10, -4 }, { -9411, 10, -4 }, { 279, 10, -3 }, { 46, 10, -2 }, { -5369, 10, -4 }, { -22, 10, -2 }, { -9677, 10, -4 }, { -15061, 10, -4 }, { -1571, 10, -4 }, { 14973, 10, -4 }, { 13836, 10, -4 }, { 8121, 10, -4 }, { -27367, 10, -4 }, { -32512, 10, -4 }, { -22159, 10, -4 }, { 17451, 10, -4 }, { 707, 10, -4 }, { 12801, 10, -4 }, { 30007, 10, -4 }, { 31851, 10, -4 }, { 23832, 10, -4 }, { 3743, 10, -4 }, { -14017, 10, -4 }, { -10206, 10, -4 }, { -12939, 10, -4 }, { -20729, 10, -4 }, { 22765, 10, -4 }, { -17759, 10, -4 }, { 14932, 10, -4 }, { -15854, 10, -4 }, { -12242, 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 "0167C21300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 852086, 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 { 50862, 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 16660653972960006981", "10411042 1 17839468783049122310", "12236239 1 16988561278139877727", "12403259 327 17676481787661997330", "125118 31 18334297518655855933", "12596602 18 15719399468432158897", "12633257 1 16661477584204341960", "12730499 353 18336553741826763915", "13150687 139 11023534892249685680", "13533116 47 17917152689164224463", "13878862 14 18410000040155976028", "13965767 371 18192415576240234068", "14461889 52 18412543249907704651", "14528608 73 18131072649361761749", "15183329 4 14333413346282588587", "15352257 5 10591753308351659805", "17980427 23 17313674883404170743", "18335252 114 18272651242790859548", "19319366 153 17275093995248297591", "19427546 62 18343581866984835023", "20157964 124 18272932721751008459", "20554085 129 17458340832421087555", "21033648 29 18041564757629299176", "21049683 118 18189881166702948538", "21756936 100 16883864922583117340", "23522609 53 16844749590076119521", "23559900 14 17895205389407808614", "2838139 119 18410844465634824653", "29717793 49 15698004007073301687", "335352 9 18201725046761004870", "3411729 13 16662071311439908892", "3472631 163 17676775356865699407", "34797466 226 17989212534318409853", "397830 11 18263373637106679451", "4340502 62 17676488324544446235", "465052 167 11746933166052950641", "474 4 18131353046507578170", "495365 180 18334858311992180674", "70251023 43 17914062992813116134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51933, 10, -2 }, { 1658, 10, -2 }, { 231, 10, -2 }, { 194, 10, -2 }, { 3367, 10, -2 }, { 59, 10, -2 }, { -57, 10, -2 }, { 957, 10, -2 }, { 96, 10, -2 }, { -362, 10, -2 }, { 1, 10, -2 }, { -183, 10, -2 }, { -15, 10, -2 }, { 113, 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 { 1086323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2952, 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, 6, 8, 12, 15, 13, 9, 3, 7, 10, 5, 11, 14, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "13 -0.15", "14 0.08", "16 -0.15", "17 -0.15", "19 0.18", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.03", "24 -0.18", "25 -0.14", "26 0.71", "3 -0.65", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.5", "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 { 7, 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 { "10", "1 10 hydrophobe", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 26 anion", "4 5 6 7 8 hydrophobe", "6 18 19 20 21 22 23 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 26, 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 3 } } }