PC-Compounds ::= { { id { id cid 5203211 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 5, 8, 31, 8, 17, 9, 17, 20, 24, 6, 7, 30, 12, 13, 32, 33, 34, 10, 10, 11, 35, 15, 20, 18, 36, 19, 37, 15, 16, 24, 38, 22, 23, 28, 21, 39, 21, 40, 41, 45, 26, 42, 27, 43, 44, 26, 27, 29, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 30, 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 }, conformers { { x { { -3631, 10, -3 }, { -25243, 10, -4 }, { -1163, 10, -4 }, { 26349, 10, -4 }, { -49266, 10, -4 }, { -53122, 10, -4 }, { -59549, 10, -4 }, { -24369, 10, -4 }, { -1036, 10, -4 }, { -12423, 10, -4 }, { 12105, 10, -4 }, { -48693, 10, -4 }, { -6096, 10, -3 }, { 35446, 10, -4 }, { 22934, 10, -4 }, { 46914, 10, -4 }, { -13428, 10, -4 }, { -52233, 10, -4 }, { -64502, 10, -4 }, { 14318, 10, -4 }, { -60137, 10, -4 }, { 47656, 10, -4 }, { 57223, 10, -4 }, { 36637, 10, -4 }, { 69018, 10, -4 }, { 58708, 10, -4 }, { 68275, 10, -4 }, { -13985, 10, -4 }, { 80835, 10, -4 }, { -49232, 10, -4 }, { -3543, 10, -3 }, { -60299, 10, -4 }, { -56761, 10, -4 }, { -69508, 10, -4 }, { -12253, 10, -4 }, { -42694, 10, -4 }, { -64416, 10, -4 }, { 21403, 10, -4 }, { -48873, 10, -4 }, { -70662, 10, -4 }, { 6501, 10, -4 }, { 40008, 10, -4 }, { 56936, 10, -4 }, { 46072, 10, -4 }, { -62904, 10, -4 }, { 59215, 10, -4 }, { 76227, 10, -4 }, { -13864, 10, -4 }, { -5407, 10, -4 }, { -23104, 10, -4 }, { 85033, 10, -4 }, { 78081, 10, -4 }, { 88591, 10, -4 } }, y { { -14788, 10, -4 }, { 439, 10, -4 }, { 1014, 10, -4 }, { -30871, 10, -4 }, { -10429, 10, -4 }, { 2544, 10, -4 }, { -21449, 10, -4 }, { -9313, 10, -4 }, { -8753, 10, -4 }, { -14351, 10, -4 }, { -13123, 10, -4 }, { 4907, 10, -4 }, { 11668, 10, -4 }, { -8917, 10, -4 }, { -4402, 10, -4 }, { -95, 10, -4 }, { 5079, 10, -4 }, { 16835, 10, -4 }, { 23596, 10, -4 }, { -26139, 10, -4 }, { 26179, 10, -4 }, { 10324, 10, -4 }, { -2004, 10, -4 }, { -22105, 10, -4 }, { 16925, 10, -4 }, { 18834, 10, -4 }, { 6506, 10, -4 }, { 15866, 10, -4 }, { 26024, 10, -4 }, { -8813, 10, -4 }, { -20352, 10, -4 }, { -23785, 10, -4 }, { -3068, 10, -3 }, { -18476, 10, -4 }, { -22049, 10, -4 }, { -2245, 10, -4 }, { 9737, 10, -4 }, { 5976, 10, -4 }, { 1883, 10, -3 }, { 3087, 10, -3 }, { -33669, 10, -4 }, { 12006, 10, -4 }, { -9816, 10, -4 }, { -26546, 10, -4 }, { 35462, 10, -4 }, { 26868, 10, -4 }, { 4946, 10, -4 }, { 1144, 10, -3 }, { 22593, 10, -4 }, { 21819, 10, -4 }, { 27103, 10, -4 }, { 36061, 10, -4 }, { 2207, 10, -3 } }, z { { -558, 10, -4 }, { 14019, 10, -4 }, { 14721, 10, -4 }, { -6839, 10, -4 }, { 3537, 10, -4 }, { -3324, 10, -4 }, { 917, 10, -4 }, { 4735, 10, -4 }, { 5419, 10, -4 }, { 1, 10, -3 }, { 1324, 10, -4 }, { -16201, 10, -4 }, { 3482, 10, -4 }, { -2524, 10, -4 }, { 1475, 10, -4 }, { -2474, 10, -4 }, { 18513, 10, -4 }, { -22507, 10, -4 }, { -2822, 10, -4 }, { -288, 10, -3 }, { -15818, 10, -4 }, { 6771, 10, -4 }, { -11674, 10, -4 }, { -6556, 10, -4 }, { -2386, 10, -4 }, { 6814, 10, -4 }, { -11629, 10, -4 }, { 28794, 10, -4 }, { -2337, 10, -4 }, { 14405, 10, -4 }, { -9001, 10, -4 }, { -9769, 10, -4 }, { 612, 10, -3 }, { 4378, 10, -4 }, { -7613, 10, -4 }, { -2174, 10, -3 }, { 13594, 10, -4 }, { 4334, 10, -4 }, { -32641, 10, -4 }, { 2383, 10, -4 }, { -3088, 10, -4 }, { 14305, 10, -4 }, { -19222, 10, -4 }, { -9566, 10, -4 }, { -20731, 10, -4 }, { 14116, 10, -4 }, { -18872, 10, -4 }, { 38797, 10, -4 }, { 27824, 10, -4 }, { 277, 10, -2 }, { -12397, 10, -4 }, { 1074, 10, -4 }, { 4297, 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 "004F650B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1021516, 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 { 40733, 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 { "10087517 78 17385438821974618021", "10554248 39 18199743661613603558", "10692045 39 15357967915991768712", "10763959 59 18186526527394750068", "10835480 77 18410571769217358373", "10906281 52 17022917739263221398", "11135609 187 18341613746098377858", "11135926 11 18131359578689053363", "11387372 6 11023816276178462237", "11393246 34 10807932670117496317", "11505856 67 16915399692512640265", "12788726 201 17059778806470810955", "13540713 5 17558564508121781386", "13673619 4 11887954354431307938", "13690498 29 17773585217346907007", "13911987 19 17846776291771343263", "13914758 101 17967247577550435866", "14118638 360 18334288778270775199", "14251764 30 12103570775255923866", "14556957 393 17489317373015549225", "14598715 104 18336817680404623312", "14767858 380 17775566450877819632", "14840074 17 16559032679834874061", "14931854 50 17846228773915036512", "15021287 119 11097858509962311579", "15082195 135 17988078873046954306", "15183329 4 18343018861607925073", "15276724 80 18198627623363310465", "15510800 12 12463274948043369189", "16994733 274 18040713662583658897", "17913733 40 14056998283312617161", "18222031 100 15123498190871283395", "19246450 95 12613293366096627719", "19304144 158 18408318899703933863", "2026 5 9871750191713074781", "20511986 3 18410005533545857938", "21033648 29 17676212377306618294", "21049683 271 18129383868584984697", "21298829 104 18409735066712992292", "21304303 64 18409736128023562585", "21424621 283 17603867763209366201", "21682296 61 9367343752054550117", "21756936 100 16805324384379938369", "21814621 53 17604437267330601283", "221357 26 17131844187801131960", "23559900 14 17988638648645101776", "23569914 152 16980690767243250389", "23569914 2 17612540736563021789", "2838139 119 17821727273126944748", "3103668 31 17627503066935020782", "3383291 50 9583516503914640052", "3918712 181 18200590415218110216", "392239 28 14418427563983528149", "4073 2 18259990379256047307", "4098825 35 18334012753243351995", "4353968 344 17560530487390504460", "504579 68 17988651748754127606", "50677037 204 18189618233422444293", "5718773 13 9943221755043823917", "6058803 2 17271180721606007722", "6376802 90 18187369826553424539", "6691757 9 15140962897690395128", "999808 66 9799695904514380628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57688, 10, -2 }, { 2171, 10, -2 }, { 3, 10, 0 }, { 17, 10, -1 }, { 116, 10, -1 }, { 19, 10, -2 }, { -54, 10, -2 }, { -1635, 10, -2 }, { 782, 10, -2 }, { 6, 10, -2 }, { 69, 10, -2 }, { -176, 10, -2 }, { -104, 10, -2 }, { 205, 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 { 1267235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 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 { 2, 25, 17, 159, 3, 73, 148, 61, 188, 39, 181, 149, 43, 168, 9, 100, 152, 31, 134, 116, 87, 34, 146, 160, 154, 84, 56, 71, 16, 23, 145, 173, 5, 11, 90, 120, 86, 109, 35, 171, 69, 174, 24, 95, 104, 163, 64, 111, 170, 137, 172, 155, 126, 30, 184, 101, 165, 132, 46, 51, 164, 74, 107, 131, 98, 20, 144, 89, 123, 28, 41, 32, 157, 158, 130, 63, 117, 85, 185, 77, 62, 180, 92, 122, 83, 82, 112, 45, 115, 147, 33, 169, 183, 53, 156, 94, 47, 40, 68, 6, 10, 127, 59, 13, 153, 65, 52, 138, 8, 106, 103, 80, 105, 139, 186, 108, 57, 44, 60, 143, 99, 91, 49, 67, 38, 26, 133, 21, 1, 129, 27, 4, 187, 140, 88, 113, 142, 119, 29, 22, 72, 7, 124, 102, 177, 97, 176, 121, 36, 76, 50, 66, 125, 128, 93, 78, 166, 161, 42, 96, 79, 37, 48, 70, 14, 18, 151, 19, 136, 114, 178, 75, 141, 118, 12, 81, 15, 162, 179, 167, 58, 150, 54, 135, 55, 175, 182, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.87", "10 -0.15", "12 -0.15", "13 -0.15", "15 -0.15", "17 0.48", "18 -0.15", "19 -0.15", "2 -0.62", "20 0.16", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 0.14", "3 -0.62", "31 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.51", "6 -0.14", "8 0.41", "9 0.31" } }, { 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 { 5, 10, 0 } }, { 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 { "8", "1 1 donor", "1 4 acceptor", "3 1 2 8 cation", "3 2 3 17 cation", "6 16 22 23 25 26 27 rings", "6 2 3 8 9 10 17 rings", "6 4 11 14 15 20 24 rings", "6 6 12 13 18 19 21 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }