PC-Compounds ::= { { id { id cid 53389326 }, 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 }, element { s, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 23, 16, 25, 7, 9, 11, 12, 16, 45, 20, 25, 52, 8, 12, 30, 10, 31, 32, 10, 33, 34, 35, 36, 13, 14, 37, 38, 39, 15, 40, 41, 42, 43, 44, 46, 47, 48, 17, 18, 19, 20, 49, 22, 50, 21, 22, 51, 24, 26, 25, 27, 28, 53, 29, 54, 29, 55, 56 }, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 14, below 37, parity any, 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 }, conformers { { x { { 42755, 10, -4 }, { -15855, 10, -4 }, { 5469, 10, -3 }, { -58409, 10, -4 }, { -23569, 10, -4 }, { 33854, 10, -4 }, { -43883, 10, -4 }, { -42544, 10, -4 }, { -64621, 10, -4 }, { -5508, 10, -3 }, { -63554, 10, -4 }, { -37642, 10, -4 }, { -56814, 10, -4 }, { -7867, 10, -3 }, { -58881, 10, -4 }, { -13454, 10, -4 }, { 229, 10, -4 }, { 10754, 10, -4 }, { 2856, 10, -4 }, { 24075, 10, -4 }, { 26665, 10, -4 }, { 15981, 10, -4 }, { 51639, 10, -4 }, { 52887, 10, -4 }, { 4728, 10, -3 }, { 57765, 10, -4 }, { 60276, 10, -4 }, { 65007, 10, -4 }, { 66262, 10, -4 }, { -38685, 10, -4 }, { -33442, 10, -4 }, { -42617, 10, -4 }, { -74522, 10, -4 }, { -65591, 10, -4 }, { -5936, 10, -3 }, { -52727, 10, -4 }, { -61807, 10, -4 }, { -42328, 10, -4 }, { -38683, 10, -4 }, { -60902, 10, -4 }, { -46077, 10, -4 }, { -81498, 10, -4 }, { -82604, 10, -4 }, { -83936, 10, -4 }, { -21153, 10, -4 }, { -55035, 10, -4 }, { -69436, 10, -4 }, { -53551, 10, -4 }, { 8657, 10, -4 }, { -4961, 10, -4 }, { 17746, 10, -4 }, { 3032, 10, -3 }, { 5697, 10, -3 }, { 61403, 10, -4 }, { 69681, 10, -4 }, { 71917, 10, -4 } }, y { { 17291, 10, -4 }, { -15871, 10, -4 }, { -22787, 10, -4 }, { 2784, 10, -4 }, { 4852, 10, -4 }, { -13536, 10, -4 }, { 4578, 10, -4 }, { 19355, 10, -4 }, { 14485, 10, -4 }, { 25945, 10, -4 }, { -9776, 10, -4 }, { 1569, 10, -4 }, { -21801, 10, -4 }, { -10183, 10, -4 }, { -22235, 10, -4 }, { -4194, 10, -4 }, { 703, 10, -4 }, { -8143, 10, -4 }, { 14213, 10, -4 }, { -3668, 10, -4 }, { 10033, 10, -4 }, { 18872, 10, -4 }, { 8448, 10, -4 }, { -5458, 10, -4 }, { -14136, 10, -4 }, { 15778, 10, -4 }, { -11902, 10, -4 }, { 9314, 10, -4 }, { -4533, 10, -4 }, { -1284, 10, -4 }, { 24217, 10, -4 }, { 20466, 10, -4 }, { 16609, 10, -4 }, { 13431, 10, -4 }, { 32926, 10, -4 }, { 31566, 10, -4 }, { -10629, 10, -4 }, { 7465, 10, -4 }, { -898, 10, -3 }, { -31043, 10, -4 }, { -22139, 10, -4 }, { -7547, 10, -4 }, { -20207, 10, -4 }, { -3365, 10, -4 }, { 14102, 10, -4 }, { -13276, 10, -4 }, { -23402, 10, -4 }, { -3084, 10, -3 }, { -18726, 10, -4 }, { 21449, 10, -4 }, { 29547, 10, -4 }, { -21947, 10, -4 }, { 26625, 10, -4 }, { -2272, 10, -3 }, { 15097, 10, -4 }, { -9597, 10, -4 } }, z { { -1055, 10, -3 }, { -2977, 10, -4 }, { -13512, 10, -4 }, { 4924, 10, -4 }, { -9959, 10, -4 }, { -12093, 10, -4 }, { 3935, 10, -4 }, { 7555, 10, -4 }, { -1255, 10, -4 }, { 1897, 10, -4 }, { -243, 10, -4 }, { -973, 10, -3 }, { 6555, 10, -4 }, { 196, 10, -3 }, { 21642, 10, -4 }, { -6525, 10, -4 }, { -7023, 10, -4 }, { -9347, 10, -4 }, { -5151, 10, -4 }, { -9566, 10, -4 }, { -8093, 10, -4 }, { -5805, 10, -4 }, { 1958, 10, -4 }, { 1798, 10, -4 }, { -8793, 10, -4 }, { 12232, 10, -4 }, { 11853, 10, -4 }, { 22251, 10, -4 }, { 22062, 10, -4 }, { 1161, 10, -3 }, { 3938, 10, -4 }, { 18483, 10, -4 }, { 291, 10, -3 }, { -12133, 10, -4 }, { 9171, 10, -4 }, { -7208, 10, -4 }, { -11047, 10, -4 }, { -17687, 10, -4 }, { -12429, 10, -4 }, { 2267, 10, -4 }, { 4444, 10, -4 }, { 12214, 10, -4 }, { -85, 10, -4 }, { -4811, 10, -4 }, { -13355, 10, -4 }, { 26601, 10, -4 }, { 24266, 10, -4 }, { 25828, 10, -4 }, { -10844, 10, -4 }, { -3043, 10, -4 }, { -4623, 10, -4 }, { -16609, 10, -4 }, { 12574, 10, -4 }, { 11887, 10, -4 }, { 30166, 10, -4 }, { 29828, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032EA80E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 871636, 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 { 5076, 10, -2 } }, { 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 18272649077631294520", "10319926 262 18334861614863767891", "10533779 47 17632580410448731566", "10638233 991 14117513259763325651", "11408170 132 9222963551675432955", "11646440 116 17561088024493286001", "11719270 70 18412827979809989271", "12596602 18 18408322189654151176", "13073987 5 18201442454354376981", "13533116 47 17845938433946368606", "13692114 37 18114462348344614131", "13782708 43 17240199954115289023", "14211702 104 18114752628298894283", "14251764 18 18333448772587255764", "14461889 52 18413670222901957538", "15064981 113 14491010780662872059", "15183329 4 17458348541465656779", "15352257 5 16950280715107915115", "15419008 42 18122618358432367965", "15475509 35 17095788963880219720", "1577012 14 18187937191717233165", "15799311 1 16732985323132412315", "16994733 274 14117806808035744331", "1979834 28 18130790058178980966", "2026 5 15286181897199772256", "20511986 3 17774427313670819932", "20567600 234 17775281681824807808", "21130935 74 18201723916472994911", "21136928 126 14886815836409197600", "21424621 283 14476694013485948495", "21792934 111 18270675364065467717", "21859007 373 18117828915520252365", "22061861 79 11674877796829102738", "22149856 69 18059592264795804129", "23081809 10 17240773886379266485", "23522609 53 17242201000811836693", "23559900 14 18263085573898322225", "23569914 152 10884442199093463385", "29717793 49 13190336872753544846", "3004659 81 18186812370120826004", "3383291 50 18261677056058142491", "34797466 226 15554451807769531868", "3663271 9 18187365458344493304", "394071 54 16200431403453430776", "397830 11 18201438107610193959", "4073 2 18260559930731782107", "4093350 32 16917351416457639118", "4340502 62 18273493481619515542", "504579 68 10737276939981848255", "5104073 3 18272091552289997123", "5109719 28 17916588777338673664", "59682541 52 12107781887853146960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57397, 10, -2 }, { 2312, 10, -2 }, { 242, 10, -2 }, { 164, 10, -2 }, { 1289, 10, -2 }, { 4, 10, -2 }, { -76, 10, -2 }, { -445, 10, -2 }, { -1039, 10, -2 }, { 191, 10, -2 }, { -28, 10, -2 }, { -254, 10, -2 }, { -43, 10, -2 }, { 133, 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 { 1220021, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 177, 85, 132, 173, 23, 83, 74, 144, 106, 16, 149, 25, 31, 72, 62, 28, 9, 93, 122, 107, 127, 96, 38, 100, 139, 141, 45, 11, 111, 126, 29, 61, 110, 166, 156, 125, 79, 86, 131, 154, 34, 64, 73, 158, 36, 103, 69, 82, 65, 52, 77, 13, 167, 50, 171, 169, 162, 18, 148, 140, 43, 136, 63, 87, 80, 179, 123, 155, 133, 81, 120, 102, 46, 76, 84, 128, 180, 98, 70, 60, 105, 33, 116, 35, 92, 104, 55, 91, 27, 152, 145, 114, 112, 24, 134, 26, 15, 67, 150, 57, 170, 172, 164, 7, 12, 54, 44, 174, 42, 37, 47, 90, 151, 137, 89, 14, 117, 129, 178, 153, 66, 17, 10, 95, 51, 19, 22, 59, 165, 109, 175, 121, 135, 68, 88, 4, 5, 124, 58, 101, 1, 97, 99, 49, 119, 32, 118, 75, 143, 108, 30, 159, 41, 161, 8, 163, 48, 146, 94, 147, 71, 53, 20, 168, 2, 113, 78, 115, 138, 40, 6, 56, 142, 39, 176, 21, 157, 160, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.2", "11 0.27", "12 0.3", "16 0.54", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 0.1", "22 -0.15", "23 0.1", "24 0.09", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.81", "45 0.37", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 0.27", "9 0.27" } }, { 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 { 74, 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 { "10", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 17 18 19 20 21 22 rings", "6 23 24 26 27 28 29 rings", "7 1 6 20 21 23 24 25 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }