PC-Compounds ::= { { id { id cid 8256765 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 30, 21, 31, 13, 14, 9, 13, 33, 8, 10, 8, 11, 14, 13, 10, 17, 18, 12, 32, 16, 19, 15, 25, 26, 20, 34, 23, 35, 24, 37, 22, 36, 21, 22, 38, 24, 39, 40, 27, 41, 28, 42, 29, 43, 29, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 14, right 11, rtop 12, rbottom 32, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -43484, 10, -4 }, { -54397, 10, -4 }, { 8659, 10, -4 }, { 21737, 10, -4 }, { 7148, 10, -4 }, { 6309, 10, -4 }, { 788, 10, -3 }, { 7254, 10, -4 }, { 6125, 10, -4 }, { 5721, 10, -4 }, { -3962, 10, -4 }, { -17189, 10, -4 }, { 7766, 10, -4 }, { 21034, 10, -4 }, { 33309, 10, -4 }, { -2412, 10, -3 }, { 5525, 10, -4 }, { 4694, 10, -4 }, { -22528, 10, -4 }, { -36674, 10, -4 }, { -42153, 10, -4 }, { -3508, 10, -3 }, { 4503, 10, -4 }, { 4089, 10, -4 }, { 37542, 10, -4 }, { 40188, 10, -4 }, { 49102, 10, -4 }, { 51749, 10, -4 }, { 56206, 10, -4 }, { -41241, 10, -4 }, { -65711, 10, -4 }, { -4318, 10, -4 }, { 744, 10, -3 }, { -19898, 10, -4 }, { 5842, 10, -4 }, { -17147, 10, -4 }, { 4354, 10, -4 }, { -39286, 10, -4 }, { 403, 10, -3 }, { 3291, 10, -4 }, { 32054, 10, -4 }, { 36777, 10, -4 }, { 52568, 10, -4 }, { 57279, 10, -4 }, { 65205, 10, -4 }, { -30714, 10, -4 }, { -47344, 10, -4 }, { -44208, 10, -4 }, { -65126, 10, -4 }, { -74708, 10, -4 }, { -664, 10, -2 } }, y { { -538, 10, -4 }, { -581, 10, -4 }, { -8506, 10, -4 }, { -35049, 10, -4 }, { 13928, 10, -4 }, { 6349, 10, -4 }, { -17042, 10, -4 }, { -2781, 10, -4 }, { 23777, 10, -4 }, { 19848, 10, -4 }, { -23312, 10, -4 }, { -1734, 10, -3 }, { 519, 10, -4 }, { -23274, 10, -4 }, { -15013, 10, -4 }, { -11721, 10, -4 }, { 37255, 10, -4 }, { 29697, 10, -4 }, { -17429, 10, -4 }, { -6064, 10, -4 }, { -6089, 10, -4 }, { -11773, 10, -4 }, { 46972, 10, -4 }, { 43201, 10, -4 }, { -831, 10, -3 }, { -14244, 10, -4 }, { -533, 10, -4 }, { -6467, 10, -4 }, { 388, 10, -4 }, { 13306, 10, -4 }, { -9172, 10, -4 }, { -33789, 10, -4 }, { 16802, 10, -4 }, { -11679, 10, -4 }, { 40269, 10, -4 }, { -21859, 10, -4 }, { 26907, 10, -4 }, { -11825, 10, -4 }, { 5748, 10, -3 }, { 50777, 10, -4 }, { -8983, 10, -4 }, { -19563, 10, -4 }, { 4809, 10, -4 }, { -5748, 10, -4 }, { 6446, 10, -4 }, { 15102, 10, -4 }, { 16215, 10, -4 }, { 19369, 10, -4 }, { -17371, 10, -4 }, { -3314, 10, -4 }, { -13164, 10, -4 } }, z { { 19123, 10, -4 }, { -644, 10, -3 }, { -24906, 10, -4 }, { 8233, 10, -4 }, { -19768, 10, -4 }, { 724, 10, -3 }, { 1779, 10, -4 }, { -1928, 10, -4 }, { -9899, 10, -4 }, { 3488, 10, -4 }, { 2661, 10, -4 }, { 311, 10, -4 }, { -16703, 10, -4 }, { 486, 10, -3 }, { 4148, 10, -4 }, { 10932, 10, -4 }, { -13497, 10, -4 }, { 13364, 10, -4 }, { -12491, 10, -4 }, { 8699, 10, -4 }, { -413, 10, -3 }, { -14723, 10, -4 }, { -3559, 10, -4 }, { 9858, 10, -4 }, { 15463, 10, -4 }, { -7808, 10, -4 }, { 14794, 10, -4 }, { -8475, 10, -4 }, { 2827, 10, -4 }, { 21719, 10, -4 }, { -5173, 10, -4 }, { 5569, 10, -4 }, { -29507, 10, -4 }, { 20954, 10, -4 }, { -23931, 10, -4 }, { -20828, 10, -4 }, { 23868, 10, -4 }, { -24743, 10, -4 }, { -6263, 10, -4 }, { 176, 10, -2 }, { 24811, 10, -4 }, { -16641, 10, -4 }, { 23592, 10, -4 }, { -17794, 10, -4 }, { 2306, 10, -4 }, { 24128, 10, -4 }, { 30312, 10, -4 }, { 13103, 10, -4 }, { -12401, 10, -4 }, { -7245, 10, -4 }, { 4995, 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 "007DFCFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1248938, 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 { 50784, 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 { "10006869 2 18122337982650792506", "10165383 225 17321026282613583837", "10764073 3 16700070227321993540", "11456790 92 18040437651728229385", "11582403 64 15476189923051030248", "12166972 35 18342452682181676627", "12516196 113 18410288116518525550", "12788726 201 18334575694907064312", "13004483 165 18265602187339484787", "13132413 78 18410578374729386062", "13134695 92 18335693927954801703", "133893 2 17541348651712399254", "13583140 156 18334299807847102843", "13911987 19 18114478824345024046", "14068700 675 18201707475527713201", "14170010 4 18410287047519951259", "14251757 17 14996292435031685616", "14840074 17 18411422808339331158", "14849402 71 18264208183295655469", "14955137 171 18264788682111291794", "15238133 3 18117868550010332321", "15439362 3 18122339348556563161", "15849732 13 18130785672632672071", "1601671 61 18335136501334779434", "17980427 23 17847066596942286313", "1813 80 18410577284008166036", "20600515 1 18268729323463707958", "21033648 29 17704066291908294787", "2132832 1 17843665893582630463", "21641784 216 18188221888166926684", "22393880 68 9222661112984437083", "23559900 14 16660644107462456111", "24771293 8 18127954503289729016", "3493558 16 17560235963511839048", "350125 39 17972889334505424595", "35225 105 17766276470923692392", "392239 28 18411976932578038848", "469060 322 18335416829882101368", "5895379 119 17488487242094630849", "6823239 73 15791733057410866885", "70251023 43 18121494648828061602", "9981440 41 17260456493136434921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60453, 10, -2 }, { 1042, 10, -2 }, { 453, 10, -2 }, { 186, 10, -2 }, { 567, 10, -2 }, { 662, 10, -2 }, { 15, 10, -2 }, { -562, 10, -2 }, { -165, 10, -2 }, { -174, 10, -2 }, { -13, 10, -2 }, { 46, 10, -2 }, { 42, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1333807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 323, 10, 0 } } } } }, 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, 36, 49, 26, 44, 22, 50, 16, 38, 40, 12, 34, 8, 20, 32, 3, 45, 48, 52, 41, 25, 39, 24, 7, 21, 46, 33, 51, 2, 35, 28, 31, 47, 18, 42, 13, 4, 19, 43, 37, 5, 30, 6, 15, 11, 17, 23, 29, 9, 10, 27, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.36", "10 0.18", "11 -0.18", "12 0.03", "13 0.63", "14 0.47", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "31 0.28", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 -0.63", "7 0.03", "8 0.44", "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 { 6, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 12 16 19 20 21 22 rings", "6 15 25 26 27 28 29 rings", "6 5 6 8 9 10 13 rings", "6 9 10 17 18 23 24 rings" } } }, count { heavy-atom 31, 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 2 } } }