PC-Compounds ::= { { id { id cid 10217492 }, 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 { s, s, f, f, f, o, o, o, n, 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, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 12, 15, 14, 18, 30, 30, 30, 26, 31, 32, 54, 32, 11, 15, 11, 13, 33, 34, 12, 14, 17, 35, 36, 37, 38, 16, 19, 20, 39, 40, 41, 23, 27, 24, 42, 25, 43, 23, 26, 29, 24, 25, 30, 44, 45, 46, 28, 28, 47, 48, 49, 50, 51, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 1564, 10, -4 }, { -2595, 10, -3 }, { 63961, 10, -4 }, { 58524, 10, -4 }, { 47109, 10, -4 }, { -4621, 10, -3 }, { -3325, 10, -3 }, { -46646, 10, -4 }, { 20838, 10, -4 }, { 11137, 10, -4 }, { 9802, 10, -4 }, { -157, 10, -3 }, { 762, 10, -3 }, { -14922, 10, -4 }, { 17659, 10, -4 }, { 26616, 10, -4 }, { 16782, 10, -4 }, { -32073, 10, -4 }, { 38047, 10, -4 }, { 23848, 10, -4 }, { -43904, 10, -4 }, { 43942, 10, -4 }, { -3913, 10, -3 }, { 46711, 10, -4 }, { 32512, 10, -4 }, { -41619, 10, -4 }, { -29788, 10, -4 }, { -34561, 10, -4 }, { -51437, 10, -4 }, { 53205, 10, -4 }, { -38649, 10, -4 }, { -40167, 10, -4 }, { 2144, 10, -3 }, { 4819, 10, -4 }, { -2775, 10, -4 }, { 8533, 10, -4 }, { -19533, 10, -4 }, { -14042, 10, -4 }, { 14773, 10, -4 }, { 15192, 10, -4 }, { 27311, 10, -4 }, { 40398, 10, -4 }, { 15286, 10, -4 }, { -41055, 10, -4 }, { 5556, 10, -3 }, { 30311, 10, -4 }, { -24351, 10, -4 }, { -32802, 10, -4 }, { -61607, 10, -4 }, { -46363, 10, -4 }, { -5224, 10, -3 }, { -2792, 10, -3 }, { -42459, 10, -4 }, { -34073, 10, -4 } }, y { { -12362, 10, -4 }, { -3489, 10, -3 }, { 26957, 10, -4 }, { 33447, 10, -4 }, { 40407, 10, -4 }, { 20942, 10, -4 }, { 53195, 10, -4 }, { 46839, 10, -4 }, { -27705, 10, -4 }, { -50218, 10, -4 }, { -35691, 10, -4 }, { -29176, 10, -4 }, { -54373, 10, -4 }, { -34537, 10, -4 }, { -1522, 10, -3 }, { -3978, 10, -4 }, { -47903, 10, -4 }, { -18096, 10, -4 }, { -5001, 10, -4 }, { 7913, 10, -4 }, { -71, 10, -4 }, { 17758, 10, -4 }, { -13177, 10, -4 }, { 5867, 10, -4 }, { 1878, 10, -3 }, { 8116, 10, -4 }, { -991, 10, -3 }, { 3196, 10, -4 }, { 5035, 10, -4 }, { 29379, 10, -4 }, { 30387, 10, -4 }, { 44088, 10, -4 }, { -53302, 10, -4 }, { -5585, 10, -3 }, { -5186, 10, -3 }, { -6527, 10, -3 }, { -29064, 10, -4 }, { -4487, 10, -3 }, { -52063, 10, -4 }, { -37096, 10, -4 }, { -49759, 10, -4 }, { -14153, 10, -4 }, { 9285, 10, -4 }, { -1954, 10, -3 }, { 4883, 10, -4 }, { 27989, 10, -4 }, { -13595, 10, -4 }, { 9118, 10, -4 }, { 7869, 10, -4 }, { 13752, 10, -4 }, { -2494, 10, -4 }, { 28102, 10, -4 }, { 3063, 10, -3 }, { 62243, 10, -4 } }, z { { -10019, 10, -4 }, { 2457, 10, -4 }, { 8117, 10, -4 }, { -11851, 10, -4 }, { 5299, 10, -4 }, { 2959, 10, -4 }, { 11807, 10, -4 }, { -5483, 10, -4 }, { -2188, 10, -4 }, { -214, 10, -3 }, { -4462, 10, -4 }, { -8758, 10, -4 }, { 12259, 10, -4 }, { -12084, 10, -4 }, { -4795, 10, -4 }, { -3569, 10, -4 }, { 22524, 10, -4 }, { 2553, 10, -4 }, { 4359, 10, -4 }, { -10316, 10, -4 }, { -8346, 10, -4 }, { -1207, 10, -4 }, { -8427, 10, -4 }, { 554, 10, -3 }, { -9135, 10, -4 }, { 2714, 10, -4 }, { 13614, 10, -4 }, { 13694, 10, -4 }, { -20183, 10, -4 }, { 54, 10, -4 }, { 10508, 10, -4 }, { 4504, 10, -4 }, { -4338, 10, -4 }, { -9099, 10, -4 }, { 14594, 10, -4 }, { 13055, 10, -4 }, { -20371, 10, -4 }, { -156, 10, -2 }, { 32452, 10, -4 }, { 23144, 10, -4 }, { 20174, 10, -4 }, { 9739, 10, -4 }, { -1685, 10, -3 }, { -17036, 10, -4 }, { 11768, 10, -4 }, { -14472, 10, -4 }, { 22278, 10, -4 }, { 22625, 10, -4 }, { -17277, 10, -4 }, { -24446, 10, -4 }, { -28096, 10, -4 }, { 10259, 10, -4 }, { 20771, 10, -4 }, { 8104, 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 "009BE81400000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 655765, 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 { 45734, 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 { "100830 39 18197218268536581604", "10439779 11 18122340173089752146", "10951579 204 18195829564208440860", "12107183 9 18336249212082826274", "12788726 201 17760072317841165458", "14040222 75 16106704239001939493", "14251764 38 18267303140971177847", "14289585 56 14888510201195761137", "14790565 3 18411420644071225724", "15320291 9 18050286964367005033", "15320467 1 18340769367886346105", "15326921 28 18269261512983025792", "15347590 135 18189342428255771067", "15448158 71 18271529684900436641", "15463212 79 18265610060104430155", "155225 5 18269276931589024968", "16067690 210 17618196839376880416", "16990350 14 18339082588658663608", "16992787 43 18343018926939432077", "19246450 95 18266160783171560074", "20771845 165 17769960166206883894", "21987483 16 18191609475751288625", "3388396 114 18270663343100788365", "4058900 60 18334021579553937678", "4487111 67 18341613749819248057", "4616759 239 17179948040491280928", "469060 322 17908164388129959979", "6036956 94 18337112384092057333", "6608658 132 17986101027595689807", "6609424 69 14239170519252334913", "9981440 41 18334579096237067219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62183, 10, -2 }, { 1289, 10, -2 }, { 879, 10, -2 }, { 148, 10, -2 }, { 484, 10, -2 }, { 3, 10, -2 }, { -18, 10, -2 }, { -2015, 10, -2 }, { 7, 10, -2 }, { 85, 10, -2 }, { -285, 10, -2 }, { -74, 10, -2 }, { 67, 10, -2 }, { -188, 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 { 1301158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3578, 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 { 8, 67, 34, 50, 49, 38, 23, 14, 48, 51, 28, 21, 1, 45, 43, 41, 9, 53, 65, 27, 18, 4, 32, 63, 36, 40, 6, 66, 42, 19, 46, 22, 10, 30, 44, 55, 5, 29, 3, 17, 13, 47, 7, 26, 16, 35, 52, 39, 68, 15, 20, 11, 37, 54, 25, 59, 33, 61, 24, 12, 60, 64, 58, 2, 57, 62, 56, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.18", "11 0.05", "12 -0.14", "14 0.41", "15 0.33", "16 0.05", "18 0.1", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.34", "30 1.16", "31 0.34", "32 0.66", "4 -0.34", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.34", "54 0.5", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 1, 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 17 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 32 anion", "5 1 9 11 12 15 rings", "6 16 19 20 22 24 25 rings", "6 18 21 23 26 27 28 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 1 } } }