PC-Compounds ::= { { id { id cid 67592200 }, 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 }, element { o, 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, 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, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27 }, aid2 { 10, 14, 14, 23, 27, 19, 28, 49, 28, 14, 15, 38, 18, 19, 40, 15, 26, 11, 12, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37, 17, 17, 19, 20, 39, 21, 22, 26, 41, 24, 42, 25, 43, 24, 25, 44, 45, 46, 28, 47, 48 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 6517, 10, -3 }, { 62155, 10, -4 }, { -68606, 10, -4 }, { -4392, 10, -4 }, { -96621, 10, -4 }, { -90664, 10, -4 }, { 44359, 10, -4 }, { -14315, 10, -4 }, { 35038, 10, -4 }, { 7916, 10, -3 }, { 84748, 10, -4 }, { 8569, 10, -3 }, { 81109, 10, -4 }, { 57538, 10, -4 }, { 33137, 10, -4 }, { 9702, 10, -4 }, { 20802, 10, -4 }, { -2813, 10, -3 }, { -3478, 10, -4 }, { 11256, 10, -4 }, { -3237, 10, -3 }, { -37493, 10, -4 }, { -55333, 10, -4 }, { -45971, 10, -4 }, { -51094, 10, -4 }, { 24018, 10, -4 }, { -76863, 10, -4 }, { -8855, 10, -3 }, { 95684, 10, -4 }, { 80875, 10, -4 }, { 82592, 10, -4 }, { 965, 10, -2 }, { 83902, 10, -4 }, { 81351, 10, -4 }, { 91543, 10, -4 }, { 78906, 10, -4 }, { 74802, 10, -4 }, { 42501, 10, -4 }, { 19855, 10, -4 }, { -12366, 10, -4 }, { 3123, 10, -4 }, { -25742, 10, -4 }, { -34327, 10, -4 }, { -49229, 10, -4 }, { -58072, 10, -4 }, { 25786, 10, -4 }, { -80654, 10, -4 }, { -7146, 10, -3 }, { -104347, 10, -4 } }, y { { -12625, 10, -4 }, { 9873, 10, -4 }, { -3579, 10, -4 }, { -9401, 10, -4 }, { -4401, 10, -4 }, { -18567, 10, -4 }, { -4587, 10, -4 }, { 8308, 10, -4 }, { 17202, 10, -4 }, { -10944, 10, -4 }, { -1488, 10, -4 }, { -24706, 10, -4 }, { -5162, 10, -4 }, { -1242, 10, -4 }, { 3997, 10, -4 }, { 6634, 10, -4 }, { -173, 10, -3 }, { 5286, 10, -4 }, { 1145, 10, -4 }, { 20276, 10, -4 }, { -6139, 10, -4 }, { 13734, 10, -4 }, { -672, 10, -4 }, { -9119, 10, -4 }, { 10754, 10, -4 }, { 25019, 10, -4 }, { 735, 10, -4 }, { -86, 10, -2 }, { -2218, 10, -4 }, { -4013, 10, -4 }, { 9087, 10, -4 }, { -24239, 10, -4 }, { -29083, 10, -4 }, { -31649, 10, -4 }, { -6288, 10, -4 }, { 5505, 10, -4 }, { -10369, 10, -4 }, { -14443, 10, -4 }, { -12425, 10, -4 }, { 16592, 10, -4 }, { 27419, 10, -4 }, { -13152, 10, -4 }, { 22702, 10, -4 }, { -18032, 10, -4 }, { 17726, 10, -4 }, { 3559, 10, -3 }, { 1077, 10, -3 }, { 496, 10, -4 }, { -10324, 10, -4 } }, z { { -1326, 10, -4 }, { -4108, 10, -4 }, { 4874, 10, -4 }, { 13362, 10, -4 }, { -17519, 10, -4 }, { -708, 10, -4 }, { 607, 10, -4 }, { 1591, 10, -4 }, { -1151, 10, -4 }, { -3646, 10, -4 }, { 6976, 10, -4 }, { -2561, 10, -4 }, { -17655, 10, -4 }, { -1827, 10, -4 }, { 1036, 10, -4 }, { 4122, 10, -4 }, { 3688, 10, -4 }, { 2424, 10, -4 }, { 6869, 10, -4 }, { 1925, 10, -4 }, { 9211, 10, -4 }, { -3538, 10, -4 }, { 4069, 10, -4 }, { 10033, 10, -4 }, { -2717, 10, -4 }, { -647, 10, -4 }, { -5933, 10, -4 }, { -7453, 10, -4 }, { 7361, 10, -4 }, { 16916, 10, -4 }, { 5259, 10, -4 }, { -4236, 10, -4 }, { 7328, 10, -4 }, { -9848, 10, -4 }, { -20835, 10, -4 }, { -18536, 10, -4 }, { -24955, 10, -4 }, { 2299, 10, -4 }, { 532, 10, -3 }, { -3961, 10, -4 }, { 2482, 10, -4 }, { 14075, 10, -4 }, { -8803, 10, -4 }, { 15328, 10, -4 }, { -7261, 10, -4 }, { -2338, 10, -4 }, { -3737, 10, -4 }, { -15479, 10, -4 }, { -1873, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0407600800000001" }, { 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 { 891519, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55884, 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 11672063038593471756", "106641 1 13614238187421394738", "10670039 82 17386001737626738821", "11135609 127 17313957437082012332", "11181472 205 14635413954341838845", "11386260 185 17604149332438702373", "11408170 108 17059785412536973918", "11638347 137 14979963549609259646", "11719270 70 18412547575229850190", "12089408 11 17775007899145242729", "12498461 61 16774070774323041607", "12592606 108 18412826888972477363", "12645989 146 18411138069725643477", "12741549 16 16271928208291486465", "13073987 5 12678919908640433337", "13685833 64 18343305851802438312", "13885169 127 18411702045844153385", "14117953 113 17240478131211277223", "14150022 121 9943538401365680099", "14251764 46 16415760834230810066", "14428016 248 12396300344551866295", "14617042 71 9006761100270881738", "15183329 4 17967535645143833216", "15198563 99 16877941577664093996", "15247644 1 17060337444936801687", "15392192 104 15698000752290100932", "15461852 350 18040716983379043879", "155225 1 11818995179781245447", "15690457 1 17775565338249382766", "15706992 2 11169918247341835927", "15849732 13 18343865511610418532", "16728433 281 16444450292925577749", "1754911 235 16225768523270047927", "1818759 1 17704076196086599919", "18335252 114 16225772930391459508", "18603816 31 17060046100066981927", "2026 5 18201442411431753982", "21095086 128 18201718457727323463", "21267235 1 18408045117567583665", "21315763 28 18343021081721148568", "21344244 246 18270403784883811318", "21792961 116 18040719143283331313", "221357 26 18334855030827226369", "22224240 67 10807929350007679440", "232437 2 18272371962078180639", "23559900 14 18262801894522194968", "23576562 1 16081946982503774183", "246663 6 17918275355118493799", "249057 3 18336265721029457987", "3004659 81 17894917322172828128", "335352 9 18335424577749589902", "3711267 37 11386366998427442319", "54039377 194 18201720652292042621", "5758199 1 9079113354328093260", "59682541 35 11887951064528479223", "6081469 158 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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 { 1, 19, 28, 38, 40, 11, 20, 47, 50, 18, 14, 49, 44, 31, 41, 4, 16, 58, 27, 52, 48, 53, 21, 37, 26, 22, 9, 36, 24, 17, 10, 6, 23, 42, 25, 12, 13, 59, 29, 7, 56, 39, 54, 46, 57, 45, 33, 8, 32, 34, 51, 43, 55, 30, 15, 35, 2, 5, 3 } } } } }, 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 { "35", "1 -0.43", "10 0.28", "14 0.78", "15 0.43", "16 0.09", "17 -0.15", "18 0.12", "19 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.16", "27 0.34", "28 0.66", "3 -0.36", "38 0.37", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.5", "5 -0.65", "6 -0.57", "7 -0.55", "8 -0.55", "9 -0.62" } }, { 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 { 1, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 5 6 28 anion", "4 10 11 12 13 hydrophobe", "6 18 21 22 23 24 25 rings", "6 9 15 16 17 20 26 rings" } } }, count { heavy-atom 28, 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 6 } } }