PC-Compounds ::= { { id { id cid 444596 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 21, 51, 52, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 21, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 20, right 19, rtop 45, rbottom 21, parity opposite, 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, 52 }, conformers { { x { { 84375, 10, -4 }, { -45106, 10, -4 }, { -59067, 10, -4 }, { -58523, 10, -4 }, { -34158, 10, -4 }, { -4933, 10, -3 }, { -36288, 10, -4 }, { -46593, 10, -4 }, { -41568, 10, -4 }, { -21349, 10, -4 }, { -2638, 10, -3 }, { -9559, 10, -4 }, { 3688, 10, -4 }, { 4281, 10, -4 }, { 15303, 10, -4 }, { 28878, 10, -4 }, { 39659, 10, -4 }, { 53711, 10, -4 }, { 63266, 10, -4 }, { 56574, 10, -4 }, { 78186, 10, -4 }, { -66181, 10, -4 }, { -63124, 10, -4 }, { -55036, 10, -4 }, { -68573, 10, -4 }, { -47251, 10, -4 }, { -54602, 10, -4 }, { -55435, 10, -4 }, { -47724, 10, -4 }, { -38031, 10, -4 }, { -40052, 10, -4 }, { -49517, 10, -4 }, { -32358, 10, -4 }, { -21647, 10, -4 }, { -19169, 10, -4 }, { -21127, 10, -4 }, { -31657, 10, -4 }, { -927, 10, -3 }, { 14178, 10, -4 }, { -473, 10, -4 }, { -1117, 10, -4 }, { 14618, 10, -4 }, { 30401, 10, -4 }, { 37998, 10, -4 }, { 60099, 10, -4 }, { 52482, 10, -4 }, { 52114, 10, -4 }, { 67211, 10, -4 }, { 81372, 10, -4 }, { 8212, 10, -3 }, { 80796, 10, -4 }, { 81937, 10, -4 } }, y { { 8905, 10, -4 }, { -8468, 10, -4 }, { -17, 10, -2 }, { 13022, 10, -4 }, { 33, 10, -3 }, { 20442, 10, -4 }, { 13339, 10, -4 }, { -22123, 10, -4 }, { -11042, 10, -4 }, { -6183, 10, -4 }, { 22488, 10, -4 }, { -169, 10, -4 }, { -6061, 10, -4 }, { -20281, 10, -4 }, { 395, 10, -4 }, { -45, 10, -2 }, { 3029, 10, -4 }, { -953, 10, -4 }, { 7997, 10, -4 }, { -14908, 10, -4 }, { 6442, 10, -4 }, { -6829, 10, -4 }, { -2607, 10, -4 }, { 14296, 10, -4 }, { 17374, 10, -4 }, { 30338, 10, -4 }, { 22101, 10, -4 }, { -27494, 10, -4 }, { -20858, 10, -4 }, { -28715, 10, -4 }, { -17, 10, -2 }, { -16654, 10, -4 }, { -1691, 10, -3 }, { -1623, 10, -3 }, { 17218, 10, -4 }, { 28666, 10, -4 }, { 29263, 10, -4 }, { 9787, 10, -4 }, { -24673, 10, -4 }, { -20918, 10, -4 }, { -26932, 10, -4 }, { 10646, 10, -4 }, { -14568, 10, -4 }, { 13173, 10, -4 }, { 17873, 10, -4 }, { -1636, 10, -3 }, { -22328, 10, -4 }, { -17277, 10, -4 }, { -3381, 10, -4 }, { 13735, 10, -4 }, { 2279, 10, -4 }, { 1822, 10, -3 } }, z { { 1423, 10, -3 }, { 4694, 10, -4 }, { 3934, 10, -4 }, { 7599, 10, -4 }, { -1788, 10, -4 }, { -1985, 10, -4 }, { -5004, 10, -4 }, { -2452, 10, -4 }, { 19522, 10, -4 }, { -3985, 10, -4 }, { -11827, 10, -4 }, { -1714, 10, -4 }, { -3694, 10, -4 }, { -8786, 10, -4 }, { -1267, 10, -4 }, { -2887, 10, -4 }, { -84, 10, -4 }, { -1382, 10, -4 }, { 1918, 10, -4 }, { -6279, 10, -4 }, { 1238, 10, -4 }, { 1053, 10, -3 }, { -624, 10, -3 }, { 1791, 10, -3 }, { 7148, 10, -4 }, { 2274, 10, -4 }, { -11471, 10, -4 }, { 1194, 10, -4 }, { -13282, 10, -4 }, { -66, 10, -3 }, { 25037, 10, -4 }, { 24567, 10, -4 }, { 20485, 10, -4 }, { -8033, 10, -4 }, { -18123, 10, -4 }, { -4479, 10, -4 }, { -18652, 10, -4 }, { 2657, 10, -4 }, { -9935, 10, -4 }, { -18647, 10, -4 }, { -1937, 10, -4 }, { 2395, 10, -4 }, { -6513, 10, -4 }, { 3546, 10, -4 }, { 5313, 10, -4 }, { -1634, 10, -3 }, { 44, 10, -3 }, { -6867, 10, -4 }, { -2278, 10, -4 }, { -5929, 10, -4 }, { 21096, 10, -4 }, { 17566, 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 "0006C8B40000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 492317, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10 15 18334856147866317864", "10411042 1 18049162465668988179", "11315181 36 17168147870683906145", "12091667 2 18409448106735490166", "12596602 18 17967810536062364200", "12616971 3 16371021693006033567", "13073987 5 18187642458481895274", "13288520 33 8790882982660902151", "13403585 85 18334576832467100189", "13964095 4 11455894658873770936", "14251764 18 17749108916117831388", "14729087 3 18130785655473713216", "14844126 61 17750245854022508491", "14849402 71 17532101660445245012", "14933364 13 18411984654892209476", "15716309 27 15068342319745449592", "17093844 174 18410572894688674649", "17780758 139 17240488022431178417", "17844677 252 18410019827370813244", "18927931 339 18186810188356937135", "19377110 9 17095515176478224176", "19489759 90 17749108893830494465", "20281389 69 18342173376253212128", "21033648 29 18272357694555545936", "21150785 3 15482666887977271212", "21315759 40 16008746918748962882", "23035841 295 16008751320341562931", "23198884 109 13901907804142650965", "23402539 116 18040436607571095519", "328310 630 16199868483612142920", "4073 2 18187654617392444386", "5104073 3 18188210879722602722", "5364581 5 18190744321901223848", "59682541 35 18411707608169147779", "636775 72 18271806779185735065", "9953998 17 18334577936611311929" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42719, 10, -2 }, { 2145, 10, -2 }, { 199, 10, -2 }, { 108, 10, -2 }, { 398, 10, -1 }, { 6, 10, -2 }, { 35, 10, -2 }, { 53, 10, -1 }, { 64, 10, -1 }, { -253, 10, -2 }, { -43, 10, -2 }, { -36, 10, -2 }, { -6, 10, -2 }, { 147, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 849097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2513, 10, -1 } } } } }, 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 { 10, 16, 8, 5, 6, 26, 24, 3, 17, 19, 14, 2, 23, 12, 25, 15, 1, 21, 13, 7, 4, 27, 11, 9, 22, 18, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.99", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.29", "2 0.14", "20 0.14", "21 0.41", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.14", "51 0.36", "52 0.36", "6 0.14", "7 -0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 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 { "6", "1 1 cation", "1 1 donor", "1 14 hydrophobe", "1 20 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }