PC-Compounds ::= { { id { id cid 49783215 }, 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 }, element { cl, o, o, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 12, 14, 10, 11, 12, 7, 14, 31, 14, 16, 37, 8, 9, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 15, 32, 33, 34, 35, 36, 17, 18, 19, 38, 20, 39, 21, 40, 21, 41 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -77346, 10, -4 }, { 59547, 10, -4 }, { -12994, 10, -4 }, { 38043, 10, -4 }, { 2609, 10, -4 }, { -19185, 10, -4 }, { 13976, 10, -4 }, { 24094, 10, -4 }, { 20632, 10, -4 }, { 32019, 10, -4 }, { 28547, 10, -4 }, { 51763, 10, -4 }, { 57139, 10, -4 }, { -10281, 10, -4 }, { 71995, 10, -4 }, { -33068, 10, -4 }, { -40443, 10, -4 }, { -39385, 10, -4 }, { -54134, 10, -4 }, { -53076, 10, -4 }, { -6045, 10, -3 }, { 10201, 10, -4 }, { 19048, 10, -4 }, { 31148, 10, -4 }, { 27529, 10, -4 }, { 1318, 10, -3 }, { 39692, 10, -4 }, { 25522, 10, -4 }, { 2183, 10, -3 }, { 33521, 10, -4 }, { 4141, 10, -4 }, { 52126, 10, -4 }, { 55226, 10, -4 }, { 77409, 10, -4 }, { 7592, 10, -3 }, { 74303, 10, -4 }, { -153, 10, -2 }, { -35642, 10, -4 }, { -34362, 10, -4 }, { -59755, 10, -4 }, { -57878, 10, -4 } }, y { { -6465, 10, -4 }, { -3123, 10, -4 }, { 1666, 10, -3 }, { -2588, 10, -4 }, { 569, 10, -3 }, { -142, 10, -3 }, { 13703, 10, -4 }, { 15017, 10, -4 }, { 8036, 10, -4 }, { 2145, 10, -4 }, { -4729, 10, -4 }, { -5006, 10, -4 }, { -10218, 10, -4 }, { 7817, 10, -4 }, { -12631, 10, -4 }, { -2626, 10, -4 }, { -12539, 10, -4 }, { 6098, 10, -4 }, { -13728, 10, -4 }, { 491, 10, -3 }, { -5002, 10, -4 }, { 2373, 10, -3 }, { 17929, 10, -4 }, { 2305, 10, -3 }, { 15584, 10, -4 }, { 6055, 10, -4 }, { 388, 10, -3 }, { -5849, 10, -4 }, { -12839, 10, -4 }, { -7979, 10, -4 }, { -2285, 10, -4 }, { -19625, 10, -4 }, { -2865, 10, -4 }, { -3402, 10, -4 }, { -16464, 10, -4 }, { -1999, 10, -3 }, { -8121, 10, -4 }, { -194, 10, -2 }, { 14011, 10, -4 }, { -21498, 10, -4 }, { 11774, 10, -4 } }, z { { 4785, 10, -4 }, { -10918, 10, -4 }, { 8276, 10, -4 }, { -2136, 10, -4 }, { -4783, 10, -4 }, { -5356, 10, -4 }, { -874, 10, -4 }, { -12327, 10, -4 }, { 11721, 10, -4 }, { -14607, 10, -4 }, { 8847, 10, -4 }, { -1533, 10, -4 }, { 11557, 10, -4 }, { 189, 10, -4 }, { 10431, 10, -4 }, { -2933, 10, -4 }, { -9408, 10, -4 }, { 593, 10, -3 }, { -7021, 10, -4 }, { 8318, 10, -4 }, { 1842, 10, -4 }, { 1487, 10, -4 }, { -21615, 10, -4 }, { -9832, 10, -4 }, { 15718, 10, -4 }, { 19514, 10, -4 }, { -2222, 10, -3 }, { -18349, 10, -4 }, { 5795, 10, -4 }, { 18, 10, -1 }, { -10874, 10, -4 }, { 14057, 10, -4 }, { 1944, 10, -3 }, { 8081, 10, -4 }, { 19907, 10, -4 }, { 2651, 10, -4 }, { -11944, 10, -4 }, { -16338, 10, -4 }, { 11311, 10, -4 }, { -12137, 10, -4 }, { 15247, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A1AF00000001" }, { 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 { 414389, 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 { 35573, 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 16200142202030806474", "10299344 5 18186523202583562907", "10354089 29 12751521782108110596", "10591671 39 11386376928180138577", "106641 1 16415471679657531866", "10670039 82 12685080463084126495", "10753850 27 18114177527935453904", "11724838 91 13038896751161936333", "12236239 1 18334580135291701905", "12596602 18 12895074024567860559", "12616971 3 18130786810888370981", "12670543 26 14562526254704916768", "12730499 353 14490192708728473624", "13073987 5 16414929539031630323", "13403585 85 16271929294422053537", "13533116 47 18334012822268796816", "13668630 136 17458064876419661115", "13685833 64 18259703401977038218", "13862211 1 18259983756452704690", "14123256 10 12396299270830848507", "14251752 14 18187360996131773269", "14251764 18 17489587896299556993", "14341114 176 15769776849549219074", "14528608 73 11386368162077832911", "15183329 4 14779259779058841392", "15348495 7 16558458794388756459", "15716309 27 18341891896121717090", "17857418 61 18410012139020462167", "19489759 90 17132119035616878659", "19784866 140 17022900138160395820", "19784866 240 18186520986269538352", "200 152 17894632539143066508", "20526848 3 10879986986995248130", "21150785 3 11386368162816350347", "21267235 1 18260269641949228689", "21521239 73 16081365220793809874", "21637258 2 18261666013564360996", "22061861 79 16660362588681283171", "221357 26 15936406745178805788", "22224240 67 15267335228443511614", "22956985 138 17906454325843309542", "23035841 295 18408603665005375259", "23522609 53 18118996682821199388", "23559900 14 17240770652332637421", "26918003 58 16415482662105049039", "29717793 49 17676209052611229540", "3004659 81 18341905112000065340", "3411729 13 17630879611730897104", "3472631 163 9006764415663121274", "34797466 226 14707214326956918927", "351380 3 18334572442936579691", "4325135 7 11674877806057412331", "46194498 28 16081089290324927470", "465052 167 18187651322635173695", "5104073 3 17631175371847364171", "5283156 175 18113617863257422195", "559249 180 18411980248492991119", "59682541 52 12252173031973251280", "6438161 24 16877935040997694456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40736, 10, -2 }, { 2004, 10, -2 }, { 14, 10, -1 }, { 124, 10, -2 }, { 446, 10, -2 }, { 14, 10, -2 }, { 8, 10, -2 }, { -1046, 10, -2 }, { -198, 10, -2 }, { -75, 10, -2 }, { -2, 10, -2 }, { -58, 10, -2 }, { 3, 10, -2 }, { -16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 830226, 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 { 2354, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 27, 21, 18, 12, 25, 6, 29, 19, 26, 17, 23, 14, 34, 5, 20, 13, 32, 24, 22, 4, 7, 36, 11, 8, 16, 37, 9, 3, 35, 30, 31, 10, 2, 15, 28 } } } } }, 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 { "24", "1 -0.18", "10 0.3", "11 0.3", "12 0.57", "13 0.06", "14 0.69", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "3 -0.57", "31 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "5 -0.73", "6 -0.55", "7 0.3" } }, { 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 { 72, 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 3 } } }