PC-Compounds ::= { { id { id cid 70288903 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 8, 18, 14, 17, 11, 21, 15, 19, 17, 19, 8, 9, 13, 10, 12, 24, 11, 25, 12, 26, 16, 27, 15, 28, 29, 30, 31, 17, 32, 33, 34, 35, 20, 22, 23, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 27, right 16, rtop 32, rbottom 17, 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 }, conformers { { x { { -2464, 10, -3 }, { 15006, 10, -4 }, { -70386, 10, -4 }, { 50141, 10, -4 }, { 10913, 10, -4 }, { 54481, 10, -4 }, { -30412, 10, -4 }, { -3403, 10, -3 }, { -40227, 10, -4 }, { -47463, 10, -4 }, { -57277, 10, -4 }, { -53659, 10, -4 }, { -16293, 10, -4 }, { 28782, 10, -4 }, { 36242, 10, -4 }, { -6647, 10, -4 }, { 7223, 10, -4 }, { -29342, 10, -4 }, { 5814, 10, -3 }, { 72222, 10, -4 }, { -79893, 10, -4 }, { 7565, 10, -3 }, { 81468, 10, -4 }, { -37561, 10, -4 }, { -50992, 10, -4 }, { -6076, 10, -3 }, { -14129, 10, -4 }, { 32604, 10, -4 }, { 30371, 10, -4 }, { 34952, 10, -4 }, { 32302, 10, -4 }, { -8655, 10, -4 }, { -20551, 10, -4 }, { -34185, 10, -4 }, { -35699, 10, -4 }, { -79929, 10, -4 }, { -7842, 10, -3 }, { -89798, 10, -4 }, { 72998, 10, -4 }, { 70278, 10, -4 }, { 86355, 10, -4 }, { 91904, 10, -4 }, { 79042, 10, -4 } }, y { { 18108, 10, -4 }, { -8323, 10, -4 }, { 4963, 10, -4 }, { -2943, 10, -4 }, { -15956, 10, -4 }, { 18034, 10, -4 }, { -4871, 10, -4 }, { 8286, 10, -4 }, { -14721, 10, -4 }, { 11591, 10, -4 }, { 1739, 10, -4 }, { -11417, 10, -4 }, { -8617, 10, -4 }, { -11631, 10, -4 }, { 317, 10, -4 }, { -6956, 10, -4 }, { -11036, 10, -4 }, { 31232, 10, -4 }, { 69, 10, -2 }, { 2078, 10, -4 }, { -56, 10, -2 }, { -11781, 10, -4 }, { 10603, 10, -4 }, { -25021, 10, -4 }, { 21594, 10, -4 }, { -19554, 10, -4 }, { -13223, 10, -4 }, { -14059, 10, -4 }, { -20622, 10, -4 }, { 898, 10, -3 }, { 2967, 10, -4 }, { -2585, 10, -4 }, { 37742, 10, -4 }, { 31666, 10, -4 }, { 35179, 10, -4 }, { -9782, 10, -4 }, { -13286, 10, -4 }, { -1254, 10, -4 }, { -13151, 10, -4 }, { -19221, 10, -4 }, { -13878, 10, -4 }, { 7683, 10, -4 }, { 20651, 10, -4 } }, z { { 464, 10, -4 }, { 11332, 10, -4 }, { 1762, 10, -4 }, { 3353, 10, -4 }, { -10087, 10, -4 }, { -5074, 10, -4 }, { -3576, 10, -4 }, { -676, 10, -4 }, { -4683, 10, -4 }, { 1118, 10, -4 }, { 15, 10, -4 }, { -2885, 10, -4 }, { -5516, 10, -4 }, { 1006, 10, -3 }, { 444, 10, -3 }, { 3645, 10, -4 }, { 459, 10, -4 }, { 3449, 10, -4 }, { -1581, 10, -4 }, { -2128, 10, -4 }, { 488, 10, -4 }, { 2404, 10, -4 }, { -6785, 10, -4 }, { -6935, 10, -4 }, { 3389, 10, -4 }, { -3883, 10, -4 }, { -15126, 10, -4 }, { 20039, 10, -4 }, { 3979, 10, -4 }, { 11042, 10, -4 }, { -5443, 10, -4 }, { 1337, 10, -3 }, { 3986, 10, -4 }, { 13265, 10, -4 }, { -4551, 10, -4 }, { -9635, 10, -4 }, { 8151, 10, -4 }, { 2184, 10, -4 }, { 12939, 10, -4 }, { -357, 10, -3 }, { 1411, 10, -4 }, { -7429, 10, -4 }, { -10079, 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 "043086070000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733021, 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 { 25374, 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 { "10299344 5 18410009940287590826", "10595046 47 18336542733609144330", "106641 1 16588027930861782427", "10670039 82 18412822456951609784", "10730089 173 18341894086660591520", "10968037 39 18408601466530563791", "11045977 3 12179852718969627830", "11315181 36 18040435508344356243", "11524674 6 15841548600264973367", "11991303 11 17346312756561437566", "12516196 113 11818990782140870638", "12596602 18 17748821883010198475", "13668630 136 14045740439379052508", "13885169 127 10447658984762561179", "14123256 10 18410293618281584105", "14251752 14 18059855056902049626", "14251764 18 18334011701297676198", "14251764 46 16200433580695679670", "14933364 13 18411138043718235178", "15183329 4 17775573035621866634", "15961568 22 18410295787340861020", "18006028 8 11241969287012055638", "18335252 98 18411142442066004995", "19611394 137 18116444811359761427", "20281389 69 18335416868647368416", "21095086 128 15985099730813138255", "21267235 1 18341049705471234987", "21792961 116 17704077261576280890", "22224240 67 15936127482500694546", "2297311 6 18060418023745112057", "23198884 109 18407760339708067034", "28498 318 11743845750424083883", "335352 9 18341041975073427917", "34797466 226 18060425715836399532", "4073 2 17967537908850736890", "4197921 191 18334014974300476744", "4325135 7 18409166614853022117", "54446538 1 18408603665332442196", "5486654 2 18410570700050544363", "5758199 1 17676487254886521498", "59682541 35 16081374080636269944", "59755656 520 18040430018865066370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43811, 10, -2 }, { 2453, 10, -2 }, { 2, 10, 0 }, { 81, 10, -2 }, { 2433, 10, -2 }, { 142, 10, -2 }, { 4, 10, -2 }, { 283, 10, -2 }, { -202, 10, -2 }, { -98, 10, -2 }, { 2, 10, -2 }, { 42, 10, -2 }, { -13, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 89595, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2528, 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 { 10, 3, 1, 19, 43, 24, 26, 28, 12, 45, 40, 31, 17, 2, 5, 23, 47, 7, 29, 9, 8, 34, 30, 38, 35, 13, 37, 14, 44, 18, 32, 15, 22, 21, 39, 46, 36, 48, 41, 42, 25, 33, 6, 27, 16, 4, 11, 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 { "30", "1 -0.36", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.18", "14 0.28", "15 0.28", "16 -0.14", "17 0.71", "18 0.28", "19 0.71", "2 -0.43", "20 -0.12", "21 0.28", "22 0.14", "23 -0.3", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.36", "32 0.15", "4 -0.43", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 0.03", "8 0.08", "9 -0.15" } }, { 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 { 1, 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }