PC-Compounds ::= { { id { id cid 70680660 }, 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 }, element { s, s, o, o, o, n, n, n, 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, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25 }, aid2 { 4, 5, 7, 14, 13, 25, 12, 12, 13, 31, 15, 16, 13, 17, 10, 11, 12, 26, 11, 27, 28, 29, 30, 19, 20, 23, 32, 33, 24, 34, 35, 18, 25, 21, 22, 21, 36, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { -42642, 10, -4 }, { 3307, 10, -3 }, { 46228, 10, -4 }, { -48661, 10, -4 }, { -41861, 10, -4 }, { 48075, 10, -4 }, { -50138, 10, -4 }, { 24205, 10, -4 }, { 67768, 10, -4 }, { 73442, 10, -4 }, { 74676, 10, -4 }, { 52885, 10, -4 }, { 35149, 10, -4 }, { -26117, 10, -4 }, { -5453, 10, -3 }, { -44429, 10, -4 }, { 13306, 10, -4 }, { -9, 10, -3 }, { -16332, 10, -4 }, { -2289, 10, -3 }, { -3319, 10, -4 }, { -9876, 10, -4 }, { -68709, 10, -4 }, { -55329, 10, -4 }, { 16119, 10, -4 }, { 72958, 10, -4 }, { 82392, 10, -4 }, { 6671, 10, -3 }, { 68832, 10, -4 }, { 84449, 10, -4 }, { 55007, 10, -4 }, { -53934, 10, -4 }, { -47899, 10, -4 }, { -40333, 10, -4 }, { -3632, 10, -3 }, { -18633, 10, -4 }, { -30334, 10, -4 }, { 4122, 10, -4 }, { -7707, 10, -4 }, { -72052, 10, -4 }, { -75583, 10, -4 }, { -69582, 10, -4 }, { -51451, 10, -4 }, { -63824, 10, -4 }, { -59116, 10, -4 }, { 946, 10, -3 } }, y { { -6477, 10, -4 }, { 25939, 10, -4 }, { -16161, 10, -4 }, { 3375, 10, -4 }, { -20325, 10, -4 }, { 5628, 10, -4 }, { -5666, 10, -4 }, { 3648, 10, -4 }, { -8344, 10, -4 }, { -19997, 10, -4 }, { -6169, 10, -4 }, { -6822, 10, -4 }, { 10082, 10, -4 }, { -1091, 10, -4 }, { 7652, 10, -4 }, { -13978, 10, -4 }, { 11772, 10, -4 }, { 7401, 10, -4 }, { -10389, 10, -4 }, { 12454, 10, -4 }, { -6143, 10, -4 }, { 16699, 10, -4 }, { 10367, 10, -4 }, { -17678, 10, -4 }, { 24224, 10, -4 }, { -5278, 10, -4 }, { -24627, 10, -4 }, { -26869, 10, -4 }, { -3878, 10, -4 }, { -1498, 10, -4 }, { 12361, 10, -4 }, { 8549, 10, -4 }, { 15456, 10, -4 }, { -23242, 10, -4 }, { -8635, 10, -4 }, { -20978, 10, -4 }, { 19866, 10, -4 }, { -13571, 10, -4 }, { 27309, 10, -4 }, { 20147, 10, -4 }, { 2785, 10, -4 }, { 10335, 10, -4 }, { -24849, 10, -4 }, { -22345, 10, -4 }, { -9099, 10, -4 }, { 32248, 10, -4 } }, z { { -10825, 10, -4 }, { 7876, 10, -4 }, { -8073, 10, -4 }, { -1962, 10, -3 }, { -15099, 10, -4 }, { 835, 10, -4 }, { 4685, 10, -4 }, { -1755, 10, -4 }, { -3314, 10, -4 }, { 4047, 10, -4 }, { 9712, 10, -4 }, { -3815, 10, -4 }, { 1656, 10, -4 }, { -7421, 10, -4 }, { 9569, 10, -4 }, { 15586, 10, -4 }, { 689, 10, -4 }, { -207, 10, -3 }, { -3906, 10, -4 }, { -826, 10, -3 }, { -1231, 10, -4 }, { -5585, 10, -4 }, { 4968, 10, -4 }, { 25441, 10, -4 }, { 5909, 10, -4 }, { -12333, 10, -4 }, { 71, 10, -4 }, { 9025, 10, -4 }, { 18539, 10, -4 }, { 9527, 10, -4 }, { 4008, 10, -4 }, { 20451, 10, -4 }, { 5713, 10, -4 }, { 11429, 10, -4 }, { 20648, 10, -4 }, { -3151, 10, -4 }, { -1102, 10, -3 }, { 1544, 10, -4 }, { -6516, 10, -4 }, { 8572, 10, -4 }, { 8866, 10, -4 }, { -5932, 10, -4 }, { 32754, 10, -4 }, { 20337, 10, -4 }, { 31059, 10, -4 }, { 8771, 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 "0436805400000001" }, { 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 { 420124, 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 { 30466, 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 { "11315181 36 15697995245799109491", "11315621 246 15285645438520411283", "11393246 34 18187366592806963131", "11646440 116 18272933813358569298", "12107183 9 18131637759705124209", "12403259 118 14692574359544683489", "12516196 113 18131625687142742632", "12596602 18 15123505917913217758", "12616971 3 17846226600001974265", "12760667 363 18413105052555510252", "13073987 5 17987513900037491481", "13631057 29 12324539661682615369", "13685833 64 18410572873588429784", "13782708 43 18186798085091364378", "13911987 19 8286207111057086507", "14251764 18 17989202655630066532", "14251764 30 17603587439125550506", "14767858 380 12251904814864009938", "14856354 85 16587746443459294011", "14955137 171 18187373181154815885", "15021287 119 18202285818280108241", "15183329 4 18131073744610265572", "15352257 5 17530967981597930282", "15461852 350 14261342574937434597", "17093844 174 18202558476015605001", "17980427 23 11455592323589356216", "18335252 98 17677625318420184496", "18608769 82 17894916251824158098", "20832881 197 18413671318318961264", "21130935 74 17988353871461285230", "21150785 3 11674884393835669872", "21267235 1 18341052931097130356", "21403212 168 18060139800343461485", "21682296 61 18408605889814239239", "2303208 19 17967252035130487312", "23035841 295 17530967977492405209", "23081809 10 17775282819701367708", "23522609 53 18197243483799446788", "23559900 14 18339347686745895500", "3004659 81 18261387837708141820", "335352 9 18343016692522833917", "34797466 226 15502668100193599326", "439807 62 18040435448035479258", "444769 64 18341892983123203791", "46194498 28 17748825246486959004", "504579 68 13551463787400542883", "5104073 3 17488464250691460475", "5470011 282 17967542247231637222", "559249 180 17988921185006339343", "8863177 126 18188215428267243882", "999808 66 18261115158080953666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48964, 10, -2 }, { 2009, 10, -2 }, { 232, 10, -2 }, { 147, 10, -2 }, { 166, 10, -1 }, { 51, 10, -2 }, { 35, 10, -2 }, { -99, 10, -1 }, { 465, 10, -2 }, { 119, 10, -2 }, { 56, 10, -2 }, { -28, 10, -1 }, { -63, 10, -2 }, { 126, 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 { 1001064, 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 { 2847, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 22, 21, 13, 24, 25, 11, 8, 23, 5, 20, 6, 19, 16, 9, 2, 10, 14, 12, 15, 7, 4, 3, 18, 17 } } } } }, 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 { "34", "1 1.45", "10 -0.2", "11 -0.2", "12 0.63", "13 0.44", "14 -0.01", "15 0.36", "16 0.36", "17 0.17", "18 0.05", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "25 -0.11", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.57", "30 0.1", "31 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "46 0.15", "5 -0.65", "6 -0.49", "7 -0.85", "8 -0.57", "9 -0.1" } }, { 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 { 86, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 2 8 13 17 25 rings", "6 14 18 19 20 21 22 rings" } } }, count { heavy-atom 25, 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 5 } } }