PC-Compound ::= { id { id cid 53377409 }, 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 }, element { s, o, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 24, 25, 16, 17, 16, 26, 30, 33, 31, 34, 11, 13, 16, 23, 25, 25, 26, 52, 11, 12, 35, 36, 37, 38, 13, 14, 15, 18, 39, 19, 40, 20, 21, 22, 19, 23, 41, 48, 49, 50, 45, 46, 47, 42, 43, 44, 24, 51, 27, 28, 29, 31, 53, 30, 54, 32, 32, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 1837, 10, -3 }, { -75251, 10, -4 }, { -67814, 10, -4 }, { 31415, 10, -4 }, { 78637, 10, -4 }, { 82545, 10, -4 }, { -53084, 10, -4 }, { 9511, 10, -4 }, { 33434, 10, -4 }, { -35613, 10, -4 }, { -50593, 10, -4 }, { -30591, 10, -4 }, { -40892, 10, -4 }, { -1753, 10, -3 }, { -38328, 10, -4 }, { -65499, 10, -4 }, { -88527, 10, -4 }, { -1485, 10, -3 }, { -25177, 10, -4 }, { -88516, 10, -4 }, { -97681, 10, -4 }, { -92736, 10, -4 }, { -1423, 10, -4 }, { 1382, 10, -4 }, { 20473, 10, -4 }, { 38272, 10, -4 }, { 5304, 10, -3 }, { 6096, 10, -3 }, { 58981, 10, -4 }, { 7284, 10, -3 }, { 74818, 10, -4 }, { 80759, 10, -4 }, { 92854, 10, -4 }, { 75815, 10, -4 }, { -30934, 10, -4 }, { -33891, 10, -4 }, { -53766, 10, -4 }, { -56693, 10, -4 }, { -9711, 10, -4 }, { -46074, 10, -4 }, { -23301, 10, -4 }, { -103593, 10, -4 }, { -88354, 10, -4 }, { -90088, 10, -4 }, { -108081, 10, -4 }, { -94394, 10, -4 }, { -97326, 10, -4 }, { -98762, 10, -4 }, { -82782, 10, -4 }, { -84437, 10, -4 }, { -5287, 10, -4 }, { 40177, 10, -4 }, { 56069, 10, -4 }, { 52939, 10, -4 }, { 91573, 10, -4 }, { 95752, 10, -4 }, { 97719, 10, -4 }, { 96294, 10, -4 }, { 835, 10, -2 }, { 70516, 10, -4 }, { 69287, 10, -4 } }, y { { -30436, 10, -4 }, { 10578, 10, -4 }, { -10721, 10, -4 }, { 12842, 10, -4 }, { 30367, 10, -4 }, { -16123, 10, -4 }, { 6162, 10, -4 }, { -6994, 10, -4 }, { -9806, 10, -4 }, { 21685, 10, -4 }, { 20238, 10, -4 }, { 7797, 10, -4 }, { -853, 10, -4 }, { 3316, 10, -4 }, { -14229, 10, -4 }, { 94, 10, -3 }, { 6309, 10, -4 }, { -10123, 10, -4 }, { -18827, 10, -4 }, { 89, 10, -3 }, { 18481, 10, -4 }, { -4516, 10, -4 }, { -1509, 10, -3 }, { -28117, 10, -4 }, { -14025, 10, -4 }, { 3017, 10, -4 }, { 4446, 10, -4 }, { -6646, 10, -4 }, { 16882, 10, -4 }, { 18228, 10, -4 }, { -53, 10, -2 }, { 7136, 10, -4 }, { 31025, 10, -4 }, { -28533, 10, -4 }, { 28795, 10, -4 }, { 24876, 10, -4 }, { 26666, 10, -4 }, { 22764, 10, -4 }, { 10244, 10, -4 }, { -21192, 10, -4 }, { -29298, 10, -4 }, { -6017, 10, -4 }, { -14356, 10, -4 }, { -1671, 10, -4 }, { 16001, 10, -4 }, { 26446, 10, -4 }, { 22683, 10, -4 }, { 313, 10, -4 }, { 7425, 10, -4 }, { -9194, 10, -4 }, { -3626, 10, -3 }, { -1704, 10, -3 }, { -16081, 10, -4 }, { 25604, 10, -4 }, { 7538, 10, -4 }, { 41403, 10, -4 }, { 24863, 10, -4 }, { 28598, 10, -4 }, { -36052, 10, -4 }, { -31817, 10, -4 }, { -28155, 10, -4 } }, z { { -91, 10, -2 }, { 1723, 10, -4 }, { 5312, 10, -4 }, { 3023, 10, -4 }, { -2106, 10, -4 }, { 8004, 10, -4 }, { -1087, 10, -4 }, { -2758, 10, -4 }, { -3201, 10, -4 }, { -7641, 10, -4 }, { -4736, 10, -4 }, { -5339, 10, -4 }, { -1589, 10, -4 }, { -6566, 10, -4 }, { 1023, 10, -4 }, { 2246, 10, -4 }, { 4988, 10, -4 }, { -396, 10, -3 }, { -193, 10, -4 }, { 19275, 10, -4 }, { 3865, 10, -4 }, { -4941, 10, -4 }, { -5139, 10, -4 }, { -8694, 10, -4 }, { -4546, 10, -4 }, { 406, 10, -4 }, { 1296, 10, -4 }, { 4271, 10, -4 }, { -848, 10, -4 }, { -2, 10, -3 }, { 51, 10, -2 }, { 2954, 10, -4 }, { -1104, 10, -4 }, { 1008, 10, -3 }, { -762, 10, -4 }, { -17966, 10, -4 }, { 3557, 10, -4 }, { -13485, 10, -4 }, { -9541, 10, -4 }, { 3992, 10, -4 }, { 2071, 10, -4 }, { -4578, 10, -4 }, { -3102, 10, -4 }, { -15192, 10, -4 }, { 6222, 10, -4 }, { 10639, 10, -4 }, { -6252, 10, -4 }, { 23144, 10, -4 }, { 25953, 10, -4 }, { 20332, 10, -4 }, { -11167, 10, -4 }, { -5514, 10, -4 }, { 6334, 10, -4 }, { -3224, 10, -4 }, { 3739, 10, -4 }, { -3055, 10, -4 }, { -8741, 10, -4 }, { 9008, 10, -4 }, { 12158, 10, -4 }, { 1073, 10, -4 }, { 18867, 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 "032E798100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1208286, 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 { 50834, 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 18333733524180751931", "10076449 9 10447926179474009955", "10165383 225 18272369788824417055", "10580692 12 18410291373095447778", "10625338 131 18339918217179574616", "10930396 42 17167857595710064101", "11374522 155 18336551611449600317", "11408170 108 14056991681404714088", "11409948 8 18262811765532921475", "11966995 178 18343026567459846654", "12089408 11 18343017800761428871", "13248334 5 18127136260022551598", "14118638 360 15697731319547164818", "15183329 4 17846784031534272184", "15728490 51 18201998859685228327", "1577012 14 18342451591281303566", "15840311 113 18334014987200975910", "15890870 6 18342459261744617340", "16087824 20 18341896307998096744", "16758388 162 18409439272947761336", "16989713 51 17058921363753872631", "1818759 1 12973607720713374515", "18608769 82 18412262857151345707", "19302320 297 18336270119319069236", "19315958 150 18342746187357132351", "19611394 137 18042134292152558235", "20812841 46 18334011658359027074", "21033648 29 18200861998599391848", "21591340 7 18272927233025943143", "21792938 169 17844799309166244894", "23576562 1 14979374271749153785", "24771293 8 18412548704848070629", "24893992 56 17917986209583718635", "2851757 15 18336544919657606295", "395649 100 18338230583734383415", "4073 2 17968659441113105186", "4093350 32 16845297090014260095", "4197921 191 18410575085660604928", "44280117 145 17987513896170364463", "445580 126 18130786733173089098", "5104073 3 18190747423663599203", "59682541 35 18187088369109263809", "6204607 403 18060430118358168473", "9953998 17 18040719182423411355", "9962374 69 12757442682420564923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65926, 10, -2 }, { 3545, 10, -2 }, { 314, 10, -2 }, { 94, 10, -2 }, { 906, 10, -2 }, { 11, 10, -2 }, { 2, 10, -1 }, { -192, 10, -1 }, { 1028, 10, -2 }, { -612, 10, -2 }, { -46, 10, -2 }, { 82, 10, -2 }, { 21, 10, -2 }, { -94, 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 { 1416766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3696, 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 { 2, 32, 73, 62, 51, 11, 34, 24, 5, 35, 47, 37, 78, 7, 77, 61, 50, 84, 23, 53, 10, 39, 44, 66, 18, 21, 64, 17, 25, 6, 85, 29, 41, 22, 72, 59, 54, 55, 46, 42, 65, 82, 12, 58, 52, 79, 26, 28, 43, 87, 56, 75, 48, 19, 67, 68, 86, 74, 20, 36, 38, 33, 69, 31, 60, 81, 9, 15, 88, 49, 57, 3, 14, 70, 16, 27, 63, 8, 83, 80, 4, 45, 13, 1, 71, 76, 30, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.08", "10 0.14", "11 0.3", "12 -0.14", "13 0.12", "14 -0.15", "15 -0.15", "16 0.78", "17 0.28", "18 0.05", "19 -0.15", "2 -0.43", "23 0.17", "24 -0.11", "25 0.44", "26 0.54", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.08", "32 -0.15", "33 0.28", "34 0.28", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.36", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "7 -0.48", "8 -0.57", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "4 17 20 21 22 hydrophobe", "5 1 8 23 24 25 rings", "5 7 10 11 12 13 rings", "6 12 13 14 15 18 19 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 34, 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 3 } }