PC-Compounds ::= { { id { id cid 23723457 }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 28, 29, 30, 30, 30 }, aid2 { 12, 17, 12, 29, 10, 11, 14, 27, 29, 59, 7, 8, 9, 12, 10, 31, 32, 11, 33, 34, 13, 35, 36, 37, 38, 39, 40, 15, 41, 42, 16, 43, 44, 18, 19, 20, 21, 26, 45, 46, 24, 47, 25, 48, 22, 49, 23, 50, 27, 51, 27, 52, 28, 53, 28, 54, 55, 56, 57, 58, 30, 60, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -34121, 10, -4 }, { -19017, 10, -4 }, { 64492, 10, -4 }, { 10323, 10, -4 }, { 66652, 10, -4 }, { -1767, 10, -3 }, { -13542, 10, -4 }, { -5596, 10, -4 }, { -28558, 10, -4 }, { -65, 10, -3 }, { 7015, 10, -4 }, { -23469, 10, -4 }, { -33284, 10, -4 }, { 22699, 10, -4 }, { -44259, 10, -4 }, { 34359, 10, -4 }, { -4053, 10, -3 }, { -40965, 10, -4 }, { -57481, 10, -4 }, { 4308, 10, -3 }, { 36214, 10, -4 }, { 53882, 10, -4 }, { 47016, 10, -4 }, { -51122, 10, -4 }, { -67637, 10, -4 }, { -52072, 10, -4 }, { 5585, 10, -3 }, { -64459, 10, -4 }, { 70219, 10, -4 }, { 82631, 10, -4 }, { -21476, 10, -4 }, { -11951, 10, -4 }, { -336, 10, -3 }, { -7559, 10, -4 }, { -2499, 10, -3 }, { -37111, 10, -4 }, { 1982, 10, -4 }, { -2421, 10, -4 }, { 14946, 10, -4 }, { 571, 10, -3 }, { -37051, 10, -4 }, { -25188, 10, -4 }, { 2143, 10, -3 }, { 25198, 10, -4 }, { -33319, 10, -4 }, { -44262, 10, -4 }, { -30611, 10, -4 }, { -60057, 10, -4 }, { 41661, 10, -4 }, { 29527, 10, -4 }, { 60687, 10, -4 }, { 47901, 10, -4 }, { -48647, 10, -4 }, { -78021, 10, -4 }, { -59274, 10, -4 }, { -48517, 10, -4 }, { -57212, 10, -4 }, { -72367, 10, -4 }, { 72629, 10, -4 }, { 91065, 10, -4 }, { 84958, 10, -4 }, { 81011, 10, -4 } }, y { { 24355, 10, -4 }, { 19428, 10, -4 }, { -28935, 10, -4 }, { 14851, 10, -4 }, { -9433, 10, -4 }, { 7983, 10, -4 }, { 15097, 10, -4 }, { 368, 10, -4 }, { -1939, 10, -4 }, { 23217, 10, -4 }, { 9008, 10, -4 }, { 17846, 10, -4 }, { -9072, 10, -4 }, { 22604, 10, -4 }, { -18931, 10, -4 }, { 14104, 10, -4 }, { 33914, 10, -4 }, { -32023, 10, -4 }, { -14757, 10, -4 }, { 18877, 10, -4 }, { 1622, 10, -4 }, { 11005, 10, -4 }, { -625, 10, -3 }, { -41144, 10, -4 }, { -23878, 10, -4 }, { 40225, 10, -4 }, { -1558, 10, -4 }, { -37073, 10, -4 }, { -22189, 10, -4 }, { -27322, 10, -4 }, { 21739, 10, -4 }, { 7652, 10, -4 }, { -8404, 10, -4 }, { -3351, 10, -4 }, { -9378, 10, -4 }, { 296, 10, -3 }, { 27263, 10, -4 }, { 31776, 10, -4 }, { 2437, 10, -4 }, { 16881, 10, -4 }, { -2077, 10, -4 }, { -14626, 10, -4 }, { 31104, 10, -4 }, { 26781, 10, -4 }, { 41641, 10, -4 }, { 28873, 10, -4 }, { -35289, 10, -4 }, { -4496, 10, -4 }, { 28646, 10, -4 }, { -2152, 10, -4 }, { 14789, 10, -4 }, { -15842, 10, -4 }, { -51416, 10, -4 }, { -20706, 10, -4 }, { 32586, 10, -4 }, { 45143, 10, -4 }, { 47603, 10, -4 }, { -44176, 10, -4 }, { -531, 10, -3 }, { -20718, 10, -4 }, { -37385, 10, -4 }, { -27705, 10, -4 } }, z { { 1357, 10, -4 }, { 18128, 10, -4 }, { -5844, 10, -4 }, { -9849, 10, -4 }, { 7229, 10, -4 }, { -3376, 10, -4 }, { -16375, 10, -4 }, { 2357, 10, -4 }, { -6559, 10, -4 }, { -14863, 10, -4 }, { 3207, 10, -4 }, { 6841, 10, -4 }, { 6055, 10, -4 }, { -9004, 10, -4 }, { 2963, 10, -4 }, { -4704, 10, -4 }, { 9862, 10, -4 }, { -222, 10, -4 }, { 3354, 10, -4 }, { 4976, 10, -4 }, { -10475, 10, -4 }, { 8967, 10, -4 }, { -6485, 10, -4 }, { -3082, 10, -4 }, { 494, 10, -4 }, { 2369, 10, -4 }, { 3237, 10, -4 }, { -2724, 10, -4 }, { 2654, 10, -4 }, { 9511, 10, -4 }, { -20014, 10, -4 }, { -24304, 10, -4 }, { -3871, 10, -4 }, { 12481, 10, -4 }, { -13822, 10, -4 }, { -11416, 10, -4 }, { -24714, 10, -4 }, { -822, 10, -3 }, { 6927, 10, -4 }, { 10739, 10, -4 }, { 13611, 10, -4 }, { 10912, 10, -4 }, { -2164, 10, -4 }, { -18845, 10, -4 }, { 1275, 10, -3 }, { 18847, 10, -4 }, { -553, 10, -4 }, { 5825, 10, -4 }, { 9508, 10, -4 }, { -18162, 10, -4 }, { 16553, 10, -4 }, { -11392, 10, -4 }, { -5595, 10, -4 }, { 766, 10, -4 }, { -746, 10, -4 }, { -6746, 10, -4 }, { 8592, 10, -4 }, { -4955, 10, -4 }, { 14362, 10, -4 }, { 7309, 10, -4 }, { 592, 10, -3 }, { 2032, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0169FDC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 770559, 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 { 35522, 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 { "10050765 1 18410858793129292068", "11399510 152 17988070188786840080", "117089 54 18410300198953184310", "11963148 33 18116427043534550066", "12498461 61 18336825282433213250", "13008946 267 17044018187887761321", "13073987 5 18341328968324121032", "13165053 103 18272640226569342503", "13533116 47 18264209286812249488", "13540713 5 18188791537948251925", "13583140 156 17418087711349088128", "1361 4 18338516469046056946", "13782708 43 18343866636507000754", "13947934 56 18408037403584975228", "14068700 675 18337111297432805549", "14347332 77 18409450327644805047", "15183329 4 14057266619525394231", "15188451 53 18410571824930678764", "15347591 1 18411699894324306200", "15361156 5 17822870692759418524", "15420108 30 18117557315443325497", "15510800 12 18343586209845618278", "16993427 108 18058445590343627623", "17492 89 18411419557149574748", "19301679 30 18339653351289699031", "20028762 73 18340490083517042982", "21130935 74 18193840568763183075", "21639891 77 18059857272995061609", "21814621 53 17917419896654678264", "23522609 53 17971505969011445436", "255183 313 18198087836727556713", "3504750 166 18412263948146983007", "3886686 26 17982745068725514919", "397830 11 18201995556280384264", "406291 66 18334288786634188122", "4409770 3 18410291416303694061", "474113 269 18200868591443458391", "5028188 123 18338811044400729124", "5104073 3 18202846552484144312", "5718773 13 18334571348411314346", "6058803 2 18190204419006499221", "6712543 237 16845580841514139639", "96874 4 18338795727223790751", "9981440 41 17059216926064823461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58982, 10, -2 }, { 2086, 10, -2 }, { 524, 10, -2 }, { 117, 10, -2 }, { 2275, 10, -2 }, { 129, 10, -2 }, { 9, 10, -2 }, { 2318, 10, -2 }, { -41, 10, -1 }, { -792, 10, -2 }, { -3, 10, -1 }, { 3, 10, -1 }, { -63, 10, -2 }, { -177, 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 { 12405, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3307, 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, 137, 46, 50, 78, 117, 112, 101, 107, 104, 59, 103, 47, 138, 89, 16, 85, 42, 37, 128, 132, 139, 57, 70, 135, 51, 73, 68, 48, 74, 4, 55, 12, 125, 118, 88, 130, 115, 90, 86, 53, 82, 109, 62, 100, 121, 26, 29, 129, 122, 71, 30, 94, 111, 102, 38, 27, 136, 19, 84, 133, 77, 105, 44, 66, 13, 7, 31, 76, 25, 75, 45, 15, 33, 97, 35, 98, 6, 36, 81, 18, 20, 56, 95, 5, 116, 120, 9, 108, 61, 87, 114, 64, 110, 11, 134, 131, 123, 52, 69, 10, 60, 17, 126, 24, 43, 127, 65, 67, 21, 58, 40, 79, 32, 92, 63, 96, 2, 49, 91, 39, 34, 124, 113, 41, 23, 72, 119, 106, 99, 22, 8, 54, 3, 14, 83, 93, 28, 80 } } } } }, 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 -0.43", "10 0.27", "11 0.27", "12 0.66", "13 0.14", "14 0.41", "15 -0.14", "16 -0.14", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 0.12", "28 -0.15", "29 0.57", "3 -0.57", "30 0.06", "4 -0.81", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "58 0.15", "59 0.37", "6 0.06" } }, { 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 { 112, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 15 18 19 24 25 28 rings", "6 16 20 21 22 23 27 rings", "6 4 6 7 8 10 11 rings" } } }, count { heavy-atom 30, 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 2 } } }