PC-Compounds ::= { { id { id cid 16019819 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 2, 3, 6, 15, 14, 29, 10, 13, 14, 19, 41, 20, 29, 48, 10, 11, 14, 32, 33, 34, 12, 35, 36, 13, 37, 38, 39, 40, 16, 17, 18, 42, 21, 43, 20, 22, 23, 24, 21, 44, 28, 45, 26, 46, 27, 47, 26, 27, 30, 49, 50, 29, 51, 31, 52, 53, 54, 55, 56 }, order { double, double, 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, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 32, 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 { { 14981, 10, -4 }, { 15944, 10, -4 }, { 11272, 10, -4 }, { -23433, 10, -4 }, { 82035, 10, -4 }, { 4756, 10, -4 }, { -33483, 10, -4 }, { 66825, 10, -4 }, { -9912, 10, -4 }, { 1592, 10, -4 }, { -7605, 10, -4 }, { -3424, 10, -4 }, { 8356, 10, -4 }, { -22974, 10, -4 }, { 3039, 10, -3 }, { 34078, 10, -4 }, { 38517, 10, -4 }, { 46284, 10, -4 }, { -47186, 10, -4 }, { 54545, 10, -4 }, { 50709, 10, -4 }, { 50669, 10, -4 }, { -56294, 10, -4 }, { -51199, 10, -4 }, { -74007, 10, -4 }, { -69802, 10, -4 }, { -64706, 10, -4 }, { 6239, 10, -3 }, { 71316, 10, -4 }, { -8845, 10, -3 }, { -92183, 10, -4 }, { -10479, 10, -4 }, { 10421, 10, -4 }, { -1154, 10, -4 }, { -1657, 10, -3 }, { 336, 10, -4 }, { -1191, 10, -3 }, { -745, 10, -4 }, { 10655, 10, -4 }, { 17057, 10, -4 }, { -31316, 10, -4 }, { 27621, 10, -4 }, { 35664, 10, -4 }, { 57087, 10, -4 }, { 4425, 10, -3 }, { -53124, 10, -4 }, { -44615, 10, -4 }, { 72649, 10, -4 }, { -76947, 10, -4 }, { -67867, 10, -4 }, { 65722, 10, -4 }, { -90963, 10, -4 }, { -94651, 10, -4 }, { -90208, 10, -4 }, { -102829, 10, -4 }, { -86472, 10, -4 } }, y { { 19284, 10, -4 }, { 33519, 10, -4 }, { 14133, 10, -4 }, { 10029, 10, -4 }, { -22411, 10, -4 }, { 12308, 10, -4 }, { -9522, 10, -4 }, { -5237, 10, -4 }, { -6502, 10, -4 }, { -216, 10, -3 }, { -2612, 10, -4 }, { 12005, 10, -4 }, { 15374, 10, -4 }, { -882, 10, -4 }, { 11978, 10, -4 }, { -135, 10, -4 }, { 18496, 10, -4 }, { -5928, 10, -4 }, { -7677, 10, -4 }, { 594, 10, -4 }, { 12783, 10, -4 }, { -18667, 10, -4 }, { -17465, 10, -4 }, { 3875, 10, -4 }, { -4071, 10, -4 }, { -1565, 10, -3 }, { 5691, 10, -4 }, { -24034, 10, -4 }, { -17258, 10, -4 }, { -2129, 10, -4 }, { -7727, 10, -4 }, { -17457, 10, -4 }, { -8205, 10, -4 }, { -4, 10, -1 }, { -4461, 10, -4 }, { -8968, 10, -4 }, { 18528, 10, -4 }, { 1399, 10, -3 }, { 26017, 10, -4 }, { 9511, 10, -4 }, { -1821, 10, -3 }, { -5181, 10, -4 }, { 27973, 10, -4 }, { 17877, 10, -4 }, { -23702, 10, -4 }, { -26522, 10, -4 }, { 11859, 10, -4 }, { -316, 10, -4 }, { -23338, 10, -4 }, { 14745, 10, -4 }, { -33485, 10, -4 }, { 8546, 10, -4 }, { -6899, 10, -4 }, { -18487, 10, -4 }, { -6116, 10, -4 }, { -284, 10, -3 } }, z { { -10009, 10, -4 }, { -7611, 10, -4 }, { -2301, 10, -3 }, { -1518, 10, -4 }, { 3315, 10, -4 }, { 1848, 10, -4 }, { 6872, 10, -4 }, { 5316, 10, -4 }, { 8908, 10, -4 }, { -172, 10, -4 }, { 23525, 10, -4 }, { 25031, 10, -4 }, { 1598, 10, -3 }, { 4069, 10, -4 }, { -545, 10, -3 }, { -11112, 10, -4 }, { 3695, 10, -4 }, { -7526, 10, -4 }, { 3858, 10, -4 }, { 1703, 10, -4 }, { 7326, 10, -4 }, { -13172, 10, -4 }, { 7471, 10, -4 }, { -2643, 10, -4 }, { -2044, 10, -4 }, { 4498, 10, -4 }, { -5615, 10, -4 }, { -9594, 10, -4 }, { 204, 10, -4 }, { -5223, 10, -4 }, { -18923, 10, -4 }, { 8311, 10, -4 }, { 2179, 10, -4 }, { -10616, 10, -4 }, { 29561, 10, -4 }, { 27652, 10, -4 }, { 22636, 10, -4 }, { 35471, 10, -4 }, { 171, 10, -2 }, { 19108, 10, -4 }, { 11709, 10, -4 }, { -18249, 10, -4 }, { 8161, 10, -4 }, { 14497, 10, -4 }, { -20318, 10, -4 }, { 12566, 10, -4 }, { -5729, 10, -4 }, { 12033, 10, -4 }, { 7317, 10, -4 }, { -10733, 10, -4 }, { -13735, 10, -4 }, { -4846, 10, -4 }, { 247, 10, -3 }, { -19477, 10, -4 }, { -20888, 10, -4 }, { -26889, 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 "00F4716B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694799, 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 { 55866, 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 10879990251001289239", "10483366 6 17749109963177417218", "106641 1 14764341643953248050", "10670039 82 16153422818836535381", "10674148 151 16588022416292546852", "10917259 69 18044933472806498645", "11720765 8 18342458200762114985", "11828532 37 18116157856447489069", "11991303 11 14201686402755895425", "12013929 112 17603860067129632087", "12166972 35 18342464754797188848", "12202916 173 18334297544420625394", "12516196 113 12679470789709307915", "12539765 74 12179832880579446169", "13533116 47 17988928881761534112", "13540713 4 16372720558820338912", "13627175 23 13406797688243516943", "14117953 113 18410580570070332062", "14216079 64 18335701616215306098", "14294032 229 16444177609520191957", "14400156 413 18271516615105335585", "14849402 71 10881406431006357607", "14856354 85 15285363946875475755", "15183329 4 17675926490923416275", "15188451 53 18202004296633445530", "15475509 8 17385443219504215821", "15728490 51 10015570702356447641", "16992610 120 11095876121511489512", "18393751 57 13398620637827202484", "20105231 36 17749116604346974075", "2026 5 18343021056489889487", "21133410 58 18408882962292015014", "21307412 95 17531543022343277746", "21781051 124 16298964137759877275", "22149856 69 13901648345680216755", "22224240 67 12967128306800926396", "23559900 14 18262520410923524321", "23569943 247 18043813078604560186", "23576562 1 15358560681708670975", "24893992 56 16732984259072285745", "249057 25 18059871583894500857", "249057 3 18186803599819108611", "2747138 104 12607409931475324239", "3103668 31 17676759860941071717", "3633792 109 18335147513857643376", "4339292 15 18263649469019277958", "4340502 62 11095887055390779780", "474113 269 18131070390214751766", "54076057 255 14057003844672494276", "5718773 13 18337675209749369770", "5758199 1 10231753388142148037", "59682541 35 13039183719291022951", "59755656 215 17676203563759153963", "6081469 158 18261110747534675534", "6126387 218 16200434633848774051", "6438161 24 17988921176363695775", "8988823 20 17703512177150688336", "9689198 14 7853568019884548546", "9862260 156 18343302582973746849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 253, 10, -1 }, { 234, 10, -2 }, { 169, 10, -2 }, { 294, 10, -1 }, { 27, 10, -2 }, { -29, 10, -2 }, { -1712, 10, -2 }, { 641, 10, -2 }, { -407, 10, -2 }, { 34, 10, -2 }, { 58, 10, -2 }, { 44, 10, -2 }, { 48, 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 { 1290351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 90, 96, 37, 46, 17, 89, 40, 56, 138, 76, 75, 35, 42, 131, 133, 59, 130, 39, 80, 43, 11, 120, 65, 10, 41, 16, 94, 45, 114, 103, 155, 72, 70, 101, 66, 62, 152, 87, 7, 118, 21, 67, 9, 61, 121, 44, 92, 154, 115, 27, 134, 32, 148, 147, 26, 126, 150, 132, 135, 146, 86, 109, 99, 13, 142, 102, 24, 139, 144, 123, 36, 52, 4, 145, 38, 98, 153, 51, 156, 55, 82, 30, 107, 143, 113, 88, 127, 129, 19, 53, 71, 116, 34, 29, 28, 18, 79, 63, 77, 100, 5, 22, 137, 128, 57, 25, 8, 54, 106, 15, 85, 78, 23, 49, 50, 2, 12, 111, 73, 104, 122, 141, 84, 31, 119, 14, 74, 20, 91, 6, 69, 136, 151, 110, 105, 81, 58, 3, 48, 68, 117, 124, 140, 95, 93, 108, 112, 64, 33, 125, 47, 149, 60, 97 } } } } }, 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 1.45", "10 0.36", "13 0.36", "14 0.57", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.03", "19 0.12", "2 -0.65", "20 0.12", "21 -0.15", "22 -0.18", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.62", "3 -0.65", "30 0.14", "4 -0.57", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.85", "7 -0.55", "8 -0.55", "9 0.06" } }, { 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 { 72, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "6 15 16 17 18 20 21 rings", "6 19 23 24 25 26 27 rings", "6 6 9 10 11 12 13 rings", "6 8 18 20 22 28 29 rings" } } }, count { heavy-atom 31, 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 4 } } }