PC-Compounds ::= { { id { id cid 46889692 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { cl, f, f, f, f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 40, 40, 41, 41, 42 }, aid2 { 36, 38, 38, 38, 39, 39, 39, 18, 56, 24, 13, 16, 19, 19, 26, 23, 24, 32, 14, 18, 43, 15, 44, 45, 17, 46, 47, 17, 48, 49, 50, 51, 52, 53, 21, 24, 25, 27, 28, 22, 54, 23, 29, 26, 30, 31, 55, 57, 58, 59, 60, 61, 62, 36, 37, 33, 63, 34, 64, 65, 66, 67, 35, 39, 35, 38, 68, 40, 41, 69, 42, 70, 42, 71, 72 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, 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, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 10, top 18, bottom 14, below 43, parity counterclockwise, type tetrahedral } }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -5787, 10, -4 }, { 52791, 10, -4 }, { 52781, 10, -4 }, { 68369, 10, -4 }, { 32359, 10, -4 }, { 53204, 10, -4 }, { 37616, 10, -4 }, { -53472, 10, -4 }, { -903, 10, -4 }, { -54545, 10, -4 }, { -37597, 10, -4 }, { -1298, 10, -4 }, { -60811, 10, -4 }, { -72639, 10, -4 }, { -82334, 10, -4 }, { -63315, 10, -4 }, { -74861, 10, -4 }, { -65017, 10, -4 }, { -41047, 10, -4 }, { 20095, 10, -4 }, { -32015, 10, -4 }, { -18575, 10, -4 }, { -14635, 10, -4 }, { 5252, 10, -4 }, { 29828, 10, -4 }, { -24445, 10, -4 }, { 20808, 10, -4 }, { 24287, 10, -4 }, { -8931, 10, -4 }, { 30812, 10, -4 }, { 37692, 10, -4 }, { 6271, 10, -4 }, { 39658, 10, -4 }, { 46537, 10, -4 }, { 4752, 10, -3 }, { -2596, 10, -4 }, { -6042, 10, -4 }, { 54949, 10, -4 }, { 40705, 10, -4 }, { 6629, 10, -4 }, { 3183, 10, -4 }, { 9518, 10, -4 }, { -53763, 10, -4 }, { -68712, 10, -4 }, { -78016, 10, -4 }, { -90113, 10, -4 }, { -87375, 10, -4 }, { -57717, 10, -4 }, { -67146, 10, -4 }, { -81775, 10, -4 }, { -70939, 10, -4 }, { -7187, 10, -3 }, { -6985, 10, -3 }, { -35121, 10, -4 }, { -22072, 10, -4 }, { -56326, 10, -4 }, { 30233, 10, -4 }, { 20301, 10, -4 }, { 1271, 10, -3 }, { 2266, 10, -3 }, { 34885, 10, -4 }, { 18481, 10, -4 }, { 24558, 10, -4 }, { 37201, 10, -4 }, { 114, 10, -2 }, { -815, 10, -4 }, { 13218, 10, -4 }, { 54412, 10, -4 }, { -10996, 10, -4 }, { 11643, 10, -4 }, { 5407, 10, -4 }, { 16699, 10, -4 } }, y { { 19345, 10, -4 }, { -19088, 10, -4 }, { 2371, 10, -4 }, { -6606, 10, -4 }, { 20869, 10, -4 }, { 2306, 10, -3 }, { 3203, 10, -3 }, { -9357, 10, -4 }, { -20481, 10, -4 }, { -402, 10, -4 }, { -16759, 10, -4 }, { -14836, 10, -4 }, { 5794, 10, -4 }, { 14629, 10, -4 }, { 7477, 10, -4 }, { -7114, 10, -4 }, { 1982, 10, -4 }, { -4954, 10, -4 }, { -4059, 10, -4 }, { -2462, 10, -3 }, { 5712, 10, -4 }, { 2223, 10, -4 }, { -10744, 10, -4 }, { -19804, 10, -4 }, { -13579, 10, -4 }, { -19778, 10, -4 }, { -37806, 10, -4 }, { -28389, 10, -4 }, { 12278, 10, -4 }, { -1824, 10, -4 }, { -15294, 10, -4 }, { -14085, 10, -4 }, { 8213, 10, -4 }, { -5257, 10, -4 }, { 6496, 10, -4 }, { 20522, 10, -4 }, { 13577, 10, -4 }, { -7082, 10, -4 }, { 20783, 10, -4 }, { 30066, 10, -4 }, { 23122, 10, -4 }, { 31367, 10, -4 }, { 12495, 10, -4 }, { 23473, 10, -4 }, { 18333, 10, -4 }, { 14446, 10, -4 }, { -68, 10, -3 }, { -9738, 10, -4 }, { -16467, 10, -4 }, { -3532, 10, -4 }, { 10354, 10, -4 }, { -776, 10, -4 }, { -13564, 10, -4 }, { 15904, 10, -4 }, { -30089, 10, -4 }, { -16078, 10, -4 }, { -43037, 10, -4 }, { -3715, 10, -3 }, { -44557, 10, -4 }, { -20292, 10, -4 }, { -31185, 10, -4 }, { -36957, 10, -4 }, { -342, 10, -4 }, { -24356, 10, -4 }, { -23276, 10, -4 }, { -1274, 10, -3 }, { -5691, 10, -4 }, { 14324, 10, -4 }, { 7384, 10, -4 }, { 3658, 10, -3 }, { 24158, 10, -4 }, { 388, 10, -2 } }, z { { 19479, 10, -4 }, { -2673, 10, -3 }, { -30228, 10, -4 }, { -18112, 10, -4 }, { 29165, 10, -4 }, { 23381, 10, -4 }, { 1126, 10, -3 }, { -26265, 10, -4 }, { 22341, 10, -4 }, { 2542, 10, -4 }, { 494, 10, -3 }, { -206, 10, -4 }, { -9317, 10, -4 }, { -5065, 10, -4 }, { 4275, 10, -4 }, { 12218, 10, -4 }, { 16343, 10, -4 }, { -19398, 10, -4 }, { 1846, 10, -4 }, { 11247, 10, -4 }, { -2019, 10, -4 }, { -2755, 10, -4 }, { 35, 10, -3 }, { 11608, 10, -4 }, { 6907, 10, -4 }, { 411, 10, -3 }, { 3176, 10, -4 }, { 25747, 10, -4 }, { -6776, 10, -4 }, { 14354, 10, -4 }, { -4486, 10, -4 }, { -13077, 10, -4 }, { 10407, 10, -4 }, { -8431, 10, -4 }, { -985, 10, -4 }, { 2521, 10, -4 }, { -2036, 10, -3 }, { -2061, 10, -3 }, { 18367, 10, -4 }, { -1765, 10, -4 }, { -24646, 10, -4 }, { -1535, 10, -3 }, { -14385, 10, -4 }, { 13, 10, -3 }, { -13872, 10, -4 }, { 7586, 10, -4 }, { -1037, 10, -4 }, { 21285, 10, -4 }, { 7975, 10, -4 }, { 22812, 10, -4 }, { 22257, 10, -4 }, { -26847, 10, -4 }, { -14695, 10, -4 }, { -4126, 10, -4 }, { 6563, 10, -4 }, { -32686, 10, -4 }, { 5281, 10, -4 }, { -7649, 10, -4 }, { 6227, 10, -4 }, { 32951, 10, -4 }, { 2626, 10, -3 }, { 294, 10, -2 }, { 23111, 10, -4 }, { -10409, 10, -4 }, { -15399, 10, -4 }, { -21304, 10, -4 }, { -12767, 10, -4 }, { -4064, 10, -4 }, { -27803, 10, -4 }, { 5347, 10, -4 }, { -35226, 10, -4 }, { -18686, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB7ADC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1542466, 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 { 45671, 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 18263910077635830083", "10165383 225 18408045117920816386", "10290309 65 17822849767795303803", "10581848 31 18041005063757129301", "10673678 19 17024050278809773742", "10675989 125 18270395134698508009", "11093857 51 18114474417956524526", "11112241 14 17556840722776018305", "12107698 1 17561089073071661856", "12156800 1 12581384555807805392", "12422481 6 17969763328468569329", "12741549 16 16701457841567381586", "12788726 201 17095520660856503932", "13617811 41 18040154011033466868", "13782708 43 13829838154790802711", "14020679 6 17167865305239339915", "14040222 383 17313395565181128795", "14114211 68 17822589226288415186", "14840074 17 18410570665907025799", "15183329 4 12319739176577256739", "15264996 19 17983316840938226352", "15324884 4 18122925367454441554", "15328829 1 18273219695087815329", "15439362 3 17608392433831104620", "15840311 113 18131355220009203265", "16728300 4 13828183213391606932", "20642791 35 18411136948037299331", "21033648 29 18339079423172743514", "23559900 14 18336836376027367847", "24771293 8 18337379564873735281", "24771750 20 17388283361629491869", "2818148 4 17910966738315212154", "394071 54 18411132558929168481", "4093350 32 17775567545915164373", "57527306 92 17022913371835155380", "77296 10 17488453251865654565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79589, 10, -2 }, { 1727, 10, -2 }, { 354, 10, -2 }, { 266, 10, -2 }, { 2559, 10, -2 }, { 19, 10, -2 }, { -21, 10, -2 }, { -115, 10, -2 }, { -256, 10, -2 }, { -338, 10, -2 }, { 82, 10, -2 }, { -321, 10, -2 }, { -75, 10, -2 }, { 144, 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 { 1712694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4434, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 40, 53, 70, 32, 3, 56, 9, 39, 61, 73, 67, 37, 22, 78, 75, 31, 63, 41, 6, 72, 38, 25, 19, 8, 65, 71, 59, 20, 17, 26, 55, 64, 77, 76, 43, 62, 66, 45, 54, 34, 52, 47, 24, 12, 35, 30, 46, 58, 48, 69, 15, 74, 10, 44, 50, 42, 28, 36, 49, 16, 60, 68, 13, 51, 11, 29, 18, 27, 5, 33, 14, 7, 57, 23, 2, 4, 21 } } } } }, 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 -0.18", "10 -0.84", "11 -0.62", "12 -0.48", "13 0.37", "16 0.37", "18 0.28", "19 0.41", "2 -0.34", "20 0.2", "21 -0.15", "23 0.12", "24 0.57", "25 -0.14", "26 0.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.3", "33 -0.14", "34 -0.14", "35 -0.15", "36 0.18", "37 -0.15", "38 1.16", "39 1.16", "4 -0.34", "40 -0.15", "41 -0.15", "42 -0.15", "5 -0.34", "54 0.15", "55 0.15", "56 0.4", "6 -0.34", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.34", "70 0.15", "71 0.15", "72 0.15", "8 -0.68", "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 { 102, 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 8 acceptor", "1 8 donor", "1 9 acceptor", "3 10 11 19 cation", "3 20 27 28 hydrophobe", "6 10 13 14 15 16 17 rings", "6 11 19 21 22 23 26 rings", "6 25 30 31 33 34 35 rings", "6 29 36 37 40 41 42 rings" } } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }