PC-Compounds ::= { { id { id cid 20894970 }, 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, 52, 53, 54 }, element { o, o, o, n, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 17, 24, 8, 10, 12, 9, 11, 15, 24, 41, 17, 25, 44, 11, 14, 12, 13, 17, 33, 34, 16, 15, 18, 19, 35, 21, 20, 36, 22, 37, 20, 38, 39, 23, 40, 23, 42, 43, 26, 27, 28, 29, 45, 46, 30, 47, 31, 48, 49, 50, 51, 32, 52, 32, 53, 54 }, order { double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -6738, 10, -4 }, { 19838, 10, -4 }, { -35724, 10, -4 }, { 3078, 10, -4 }, { -22663, 10, -4 }, { -26232, 10, -4 }, { 37186, 10, -4 }, { 88, 10, -3 }, { -20777, 10, -4 }, { 16372, 10, -4 }, { -12038, 10, -4 }, { -7397, 10, -4 }, { -32181, 10, -4 }, { 11111, 10, -4 }, { -34555, 10, -4 }, { -14568, 10, -4 }, { 24443, 10, -4 }, { -40593, 10, -4 }, { 848, 10, -3 }, { -4366, 10, -4 }, { -45379, 10, -4 }, { -51418, 10, -4 }, { -53811, 10, -4 }, { -27227, 10, -4 }, { 47643, 10, -4 }, { -16084, 10, -4 }, { 59732, 10, -4 }, { 45567, 10, -4 }, { -16605, 10, -4 }, { 7004, 10, -3 }, { 55875, 10, -4 }, { 68111, 10, -4 }, { 21616, 10, -4 }, { 15319, 10, -4 }, { 21357, 10, -4 }, { -24577, 10, -4 }, { -38825, 10, -4 }, { 16488, 10, -4 }, { -6439, 10, -4 }, { -47947, 10, -4 }, { -18503, 10, -4 }, { -57982, 10, -4 }, { -62244, 10, -4 }, { 39404, 10, -4 }, { -6463, 10, -4 }, { -16891, 10, -4 }, { 61339, 10, -4 }, { 36412, 10, -4 }, { -157, 10, -2 }, { -8426, 10, -4 }, { -26058, 10, -4 }, { 79568, 10, -4 }, { 54389, 10, -4 }, { 76136, 10, -4 } }, y { { -516, 10, -4 }, { 2326, 10, -4 }, { 3682, 10, -3 }, { -15746, 10, -4 }, { -18312, 10, -4 }, { 15997, 10, -4 }, { -289, 10, -3 }, { -25076, 10, -4 }, { -9662, 10, -4 }, { -14462, 10, -4 }, { -26227, 10, -4 }, { -8103, 10, -4 }, { -1156, 10, -4 }, { -33207, 10, -4 }, { 1119, 10, -3 }, { -35459, 10, -4 }, { -3985, 10, -4 }, { -5758, 10, -4 }, { -42359, 10, -4 }, { -435, 10, -2 }, { 18965, 10, -4 }, { 2018, 10, -4 }, { 14378, 10, -4 }, { 28108, 10, -4 }, { 5717, 10, -4 }, { 29424, 10, -4 }, { 5386, 10, -4 }, { 14295, 10, -4 }, { 42572, 10, -4 }, { 13871, 10, -4 }, { 22781, 10, -4 }, { 22569, 10, -4 }, { -24032, 10, -4 }, { -10923, 10, -4 }, { -32639, 10, -4 }, { -36393, 10, -4 }, { -15371, 10, -4 }, { -48564, 10, -4 }, { -50601, 10, -4 }, { 28624, 10, -4 }, { 9929, 10, -4 }, { -1552, 10, -4 }, { 20421, 10, -4 }, { -8912, 10, -4 }, { 28561, 10, -4 }, { 21081, 10, -4 }, { -1349, 10, -4 }, { 15049, 10, -4 }, { 51081, 10, -4 }, { 4312, 10, -3 }, { 43613, 10, -4 }, { 13707, 10, -4 }, { 2956, 10, -3 }, { 29177, 10, -4 } }, z { { -21922, 10, -4 }, { 3809, 10, -4 }, { 12109, 10, -4 }, { -7244, 10, -4 }, { 4044, 10, -4 }, { 6635, 10, -4 }, { -11148, 10, -4 }, { 3255, 10, -4 }, { -5402, 10, -4 }, { -13099, 10, -4 }, { 8508, 10, -4 }, { -12323, 10, -4 }, { -9526, 10, -4 }, { 8398, 10, -4 }, { -3515, 10, -4 }, { 18756, 10, -4 }, { -5648, 10, -4 }, { -1964, 10, -3 }, { 18605, 10, -4 }, { 23782, 10, -4 }, { -7635, 10, -4 }, { -23758, 10, -4 }, { -17755, 10, -4 }, { 13641, 10, -4 }, { -7046, 10, -4 }, { 23916, 10, -4 }, { -13798, 10, -4 }, { 363, 10, -3 }, { 31488, 10, -4 }, { -9759, 10, -4 }, { 7668, 10, -4 }, { 973, 10, -4 }, { -13712, 10, -4 }, { -23436, 10, -4 }, { 4877, 10, -4 }, { 22911, 10, -4 }, { -24394, 10, -4 }, { 22524, 10, -4 }, { 3173, 10, -3 }, { -3539, 10, -4 }, { 926, 10, -3 }, { -3164, 10, -3 }, { -20974, 10, -4 }, { -19049, 10, -4 }, { 18734, 10, -4 }, { 30976, 10, -4 }, { -2217, 10, -3 }, { 9306, 10, -4 }, { 24656, 10, -4 }, { 38737, 10, -4 }, { 36914, 10, -4 }, { -14971, 10, -4 }, { 16024, 10, -4 }, { 4118, 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 "013ED4FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1061523, 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 { 55851, 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 { "10032420 55 18200861903303879864", "10670039 82 18060700576875295012", "11297750 10 17615965947443379331", "11524674 6 12468620760148907313", "12293681 160 18341603828781527513", "12655364 131 18117545246490194290", "12717326 25 17095527258722329890", "12788726 201 18272927232756762272", "13726171 33 17845377657399795681", "14068700 675 17463692348265834031", "14931854 50 18201427061302936525", "16112460 7 18336544899005650810", "17627616 140 18266458694308091168", "1813 80 11527943460897821254", "19304152 47 18116451262021552161", "20554085 129 18190435290424254779", "21796203 349 17109626080881072226", "283562 15 18042403698367145003", "4058900 60 18188487978016900892", "4144715 1 17897734399833191252", "4258327 124 17459763694624570220", "437795 96 17410478206680980200", "4616759 239 18045773757799263696", "469060 322 17823438101146888115", "5171179 24 17550378983767056255", "5895379 119 17268903585864378811", "6609424 69 13662681115164466097", "7288768 16 18338249175470686872", "9896288 288 17531529918282351050", "9981440 41 18342176700078410030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 1334, 10, -2 }, { 558, 10, -2 }, { 259, 10, -2 }, { 224, 10, -1 }, { 272, 10, -2 }, { -11, 10, -1 }, { -1439, 10, -2 }, { 757, 10, -2 }, { -254, 10, -2 }, { -691, 10, -2 }, { -262, 10, -2 }, { -87, 10, -2 }, { -81, 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 { 1354277, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3333, 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, 50, 17, 26, 54, 31, 20, 42, 35, 43, 21, 38, 52, 53, 47, 41, 39, 19, 36, 7, 25, 18, 9, 49, 29, 27, 28, 55, 15, 16, 14, 30, 45, 51, 32, 23, 34, 37, 40, 46, 22, 10, 33, 13, 6, 44, 11, 24, 8, 2, 12, 48, 3, 4, 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 { "46", "1 -0.57", "10 0.36", "11 0.18", "12 0.63", "13 0.09", "14 -0.15", "15 0.12", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 0.12", "26 0.06", "27 -0.15", "28 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.37", "47 0.15", "48 0.15", "5 -0.63", "52 0.15", "53 0.15", "54 0.15", "6 -0.55", "7 -0.55", "8 0.12", "9 0.36" } }, { 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 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 13 15 18 21 22 23 rings", "6 25 27 28 30 31 32 rings", "6 4 5 8 9 11 12 rings", "6 8 11 14 16 19 20 rings" } } }, count { heavy-atom 32, 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 8 } } }