PC-Compounds ::= { { id { id cid 71032210 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 14, 20, 27, 25, 48, 28, 30, 27, 9, 10, 14, 11, 19, 9, 11, 12, 31, 32, 11, 15, 13, 17, 19, 21, 16, 18, 33, 18, 20, 22, 34, 35, 23, 24, 36, 37, 25, 38, 39, 40, 41, 42, 43, 44, 26, 45, 26, 46, 28, 29, 47, 49, 50, 51, 52, 53, 54 }, order { double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 28, above 4, top 27, bottom 29, below 47, parity clockwise, 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 }, conformers { { x { { -21275, 10, -4 }, { -44311, 10, -4 }, { 79534, 10, -4 }, { -7704, 10, -3 }, { -64774, 10, -4 }, { -205, 10, -3 }, { 2794, 10, -3 }, { 20375, 10, -4 }, { 7504, 10, -4 }, { 4322, 10, -4 }, { 18453, 10, -4 }, { 33058, 10, -4 }, { 43424, 10, -4 }, { -15576, 10, -4 }, { -2354, 10, -4 }, { -2329, 10, -3 }, { 35271, 10, -4 }, { -16697, 10, -4 }, { 40408, 10, -4 }, { -38035, 10, -4 }, { 5659, 10, -3 }, { 4166, 10, -3 }, { -2288, 10, -3 }, { 50836, 10, -4 }, { 66796, 10, -4 }, { 63916, 10, -4 }, { -57886, 10, -4 }, { -63159, 10, -4 }, { -61341, 10, -4 }, { -79418, 10, -4 }, { 7566, 10, -4 }, { 4348, 10, -4 }, { 2656, 10, -4 }, { 41365, 10, -4 }, { 25825, 10, -4 }, { -39686, 10, -4 }, { -42701, 10, -4 }, { 592, 10, -2 }, { 35239, 10, -4 }, { 43044, 10, -4 }, { 51423, 10, -4 }, { -19288, 10, -4 }, { -20197, 10, -4 }, { -3379, 10, -3 }, { 48869, 10, -4 }, { 71799, 10, -4 }, { -57813, 10, -4 }, { 79718, 10, -4 }, { -65782, 10, -4 }, { -50769, 10, -4 }, { -66384, 10, -4 }, { -90231, 10, -4 }, { -75624, 10, -4 }, { -74943, 10, -4 } }, y { { 16046, 10, -4 }, { -1786, 10, -4 }, { 308, 10, -3 }, { 775, 10, -3 }, { -1635, 10, -4 }, { 394, 10, -3 }, { -14954, 10, -4 }, { 8027, 10, -4 }, { 15141, 10, -4 }, { -8224, 10, -4 }, { -5712, 10, -4 }, { 12893, 10, -4 }, { 3672, 10, -4 }, { 5251, 10, -4 }, { -19744, 10, -4 }, { -7802, 10, -4 }, { 27661, 10, -4 }, { -19531, 10, -4 }, { -10242, 10, -4 }, { -6178, 10, -4 }, { 8017, 10, -4 }, { 32429, 10, -4 }, { -33215, 10, -4 }, { -19182, 10, -4 }, { -1199, 10, -4 }, { -14792, 10, -4 }, { 144, 10, -4 }, { 5111, 10, -4 }, { -5288, 10, -4 }, { 20323, 10, -4 }, { 20815, 10, -4 }, { 21446, 10, -4 }, { -29289, 10, -4 }, { 30716, 10, -4 }, { 33059, 10, -4 }, { 117, 10, -3 }, { -15474, 10, -4 }, { 18556, 10, -4 }, { 30093, 10, -4 }, { 43287, 10, -4 }, { 27873, 10, -4 }, { -38456, 10, -4 }, { -39184, 10, -4 }, { -33077, 10, -4 }, { -29888, 10, -4 }, { -2208, 10, -3 }, { 14285, 10, -4 }, { 12798, 10, -4 }, { -1821, 10, -4 }, { -7513, 10, -4 }, { -14653, 10, -4 }, { 21593, 10, -4 }, { 28441, 10, -4 }, { 20921, 10, -4 } }, z { { 943, 10, -3 }, { -723, 10, -4 }, { -9239, 10, -4 }, { -12042, 10, -4 }, { 9915, 10, -4 }, { 5466, 10, -4 }, { -622, 10, -4 }, { 1584, 10, -4 }, { 4164, 10, -4 }, { 3877, 10, -4 }, { 1424, 10, -4 }, { -522, 10, -4 }, { -2727, 10, -4 }, { 7948, 10, -4 }, { 4674, 10, -4 }, { 8791, 10, -4 }, { -378, 10, -4 }, { 7276, 10, -4 }, { -2693, 10, -4 }, { 11169, 10, -4 }, { -4935, 10, -4 }, { 12632, 10, -4 }, { 813, 10, -3 }, { -4894, 10, -4 }, { -7106, 10, -4 }, { -7086, 10, -4 }, { -48, 10, -4 }, { -13356, 10, -4 }, { -24273, 10, -4 }, { -5838, 10, -4 }, { 13518, 10, -4 }, { -4202, 10, -4 }, { 345, 10, -3 }, { -8967, 10, -4 }, { -1752, 10, -4 }, { 19155, 10, -4 }, { 14551, 10, -4 }, { -5135, 10, -4 }, { 21198, 10, -4 }, { 12349, 10, -4 }, { 14496, 10, -4 }, { 17054, 10, -4 }, { -666, 10, -4 }, { 8521, 10, -4 }, { -4931, 10, -4 }, { -8769, 10, -4 }, { -16113, 10, -4 }, { -8903, 10, -4 }, { -33665, 10, -4 }, { -26021, 10, -4 }, { -21629, 10, -4 }, { -4805, 10, -4 }, { -12126, 10, -4 }, { 4119, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043BDD9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 84514, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50971, 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 14418130696039343765", "106641 1 8070017879429639973", "10763959 59 17967535691887709853", "10835480 77 18340206409727638064", "11963148 33 10951764145017233740", "12236239 1 17418375800411300121", "12838862 33 18412536631652523946", "13533116 47 18202566198409456144", "13540713 4 18124031492830154523", "13878862 14 18339911714841694268", "14170010 4 18343021104029220504", "14415361 349 17346326994789487086", "14931854 50 18410865330590872574", "15142383 8 17676205775973266542", "15183329 4 18411698768825836667", "15439362 3 17025735925643001628", "15849732 13 17748832916702326767", "190975 80 10015574009106336093", "21033648 29 17822569507518039432", "21133410 127 17539688418830099021", "21267235 1 18339661013468890970", "21279426 13 18410014376709265395", "21585482 111 17970625179052336077", "21792934 111 18412820293168762032", "21859007 373 18041544880505244852", "221357 26 18411982438589163164", "2215653 11 18413393137798294702", "23559900 14 18340770450576002288", "23576562 1 18188207736486894351", "249057 25 17203339909073493848", "249057 3 18411422830077866406", "2838139 119 18413389835116052653", "29717793 49 17989490709984926341", "3004659 81 18335703870914563008", "335352 9 18411144657978401198", "350125 39 18410865382199064944", "3633792 109 18343021073131051753", "3663271 9 11530478905427196197", "4015057 19 18201158866338198857", "4073 2 18115598196133510250", "5104073 3 18196947762795270882", "563151 97 18194124019614273361", "58902169 19 17917706907385466165", "59755656 215 18334859398676499950", "6698420 124 18412272736029645755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57808, 10, -2 }, { 2098, 10, -2 }, { 274, 10, -2 }, { 127, 10, -2 }, { 1691, 10, -2 }, { 29, 10, -2 }, { 43, 10, -2 }, { 53, 10, -1 }, { 1024, 10, -2 }, { -143, 10, -2 }, { -79, 10, -2 }, { 183, 10, -2 }, { 1, 10, -2 }, { 175, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1266587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 31, 72, 59, 79, 17, 21, 49, 61, 50, 23, 68, 43, 67, 70, 27, 56, 15, 4, 37, 74, 55, 69, 41, 20, 8, 10, 40, 63, 54, 76, 24, 71, 11, 33, 62, 58, 75, 5, 60, 13, 53, 78, 36, 3, 6, 19, 73, 26, 32, 57, 30, 42, 12, 45, 66, 47, 14, 25, 44, 38, 39, 7, 48, 29, 34, 65, 64, 2, 22, 18, 9, 16, 35, 46, 77, 51, 28, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "32", "1 -0.57", "10 0.08", "11 0.34", "12 -0.14", "14 0.62", "15 -0.15", "16 -0.12", "17 0.14", "18 -0.14", "19 0.31", "2 -0.43", "20 0.42", "21 -0.15", "23 0.14", "24 -0.15", "25 0.08", "26 -0.15", "27 0.66", "28 0.34", "3 -0.53", "30 0.28", "33 0.15", "38 0.15", "4 -0.56", "45 0.15", "46 0.15", "48 0.45", "5 -0.57", "6 -0.47", "7 -0.62", "8 -0.14", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 22 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "5 6 8 9 10 11 rings", "6 13 19 21 24 25 26 rings", "6 6 10 14 15 16 18 rings", "6 7 8 11 12 13 19 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }