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Showing structure for CHEM056005: Niflumic acid met 31 -419
139594634 -OEChem-09162607343D 40 41 0 0 0 0 0 0 0999 V2000 4.4965 -1.9020 0.2300 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -4.5389 -0.0219 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -4.2372 0.4299 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -3.6699 1.8802 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 2.8904 0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -0.4795 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -0.8136 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -1.8623 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -2.9733 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -1.8725 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 1.0232 0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 1.8870 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 2.9124 0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -0.0062 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 2.4301 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 3.2254 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 -2.2989 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -1.2760 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 0.2407 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -2.0520 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 2.6651 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 4.6045 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5894 -0.7821 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 -3.6563 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 1.2585 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 5.1385 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 4.2576 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -0.1127 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 0.6924 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 -1.4723 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 1.2174 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -2.8349 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 5.2731 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 -0.5906 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 1.7390 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 1.1673 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 1.8647 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 6.2103 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 4.6234 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -2.6529 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 21 2 0 0 0 0 6 28 1 0 0 0 0 7 28 2 0 0 0 0 8 40 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 27 2 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 22 26 2 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 25 28 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 139594634 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 84 22 103 19 42 45 31 9 27 73 39 98 79 90 68 41 49 50 10 95 32 64 67 62 13 46 96 63 35 100 65 56 86 55 80 24 37 28 4 69 61 16 43 91 97 30 18 8 40 12 1 57 34 77 102 36 44 15 6 51 70 47 26 7 21 89 81 94 23 54 92 99 88 11 25 85 93 3 5 20 76 17 87 14 52 72 66 59 78 75 48 74 53 82 101 60 29 83 71 33 58 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.67 10 -0.65 11 -0.6 12 -0.73 13 -0.62 14 0.1 15 0.41 16 0.09 17 -0.14 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 1.16 25 0.36 26 -0.15 27 0.16 28 0.66 29 0.4 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 38 0.15 39 0.15 4 -0.34 40 0.5 5 -0.57 6 -0.33 7 -0.57 8 -0.68 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 11 cation 1 11 donor 1 12 donor 1 13 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 13 15 16 22 26 27 rings 6 14 17 18 19 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 08520B8A00000002 > <PUBCHEM_MMFF94_ENERGY> 71.1112 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.957 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18411136909957892169 11227688 84 18054221313523313612 114674 6 17472142155275023770 12107183 9 18053972764320249731 12160290 23 17914921762817653685 12553582 1 18341063993993966094 12788726 201 18339928121331343709 13140716 1 18339083790848462863 1361 2 16393522447129429375 138480 1 15816505719529552084 14659021 117 18338223878635436032 14844126 61 18264772069324828120 14866123 147 18123749755754793579 15927050 60 17549539605090493029 16120349 306 17690556390652800384 16719943 64 17833838166437770010 16728300 4 17463698584874157721 19611394 137 16319245368943970611 20775530 9 18261675999036835534 21133410 32 16155700062332530866 22440779 20 17025466497785246491 229767 44 17614271170607446546 23559900 14 18191576656497917542 23728640 28 18122351181101442240 3178227 256 18053114934676516993 4015057 19 18195511813594861511 4017518 198 17548978854271779510 5265222 85 17761514495255363164 5309563 4 18052543454210124302 613672 6 18267847540739548434 621550 34 17112125799460703167 6433294 58 17904481058082811510 9795274 37 18263361567478300830 9981440 41 17688882938466921449 > <PUBCHEM_SHAPE_MULTIPOLES> 508.1 8.42 7.88 1.21 16.54 1.86 0.05 2.92 0.19 -9.19 -2.41 -0.16 0.57 -1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1070.338 > <PUBCHEM_SHAPE_VOLUME> 287.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM056005: Niflumic acid met 31 -419
