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Showing structure for FDB022753 (Lisinopril)
5362119 -OEChem-03112023293D 60 61 0 1 0 0 0 0 0999 V2000 1.0405 -1.2700 1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 -4.3943 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 -2.4665 1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 0.7266 -2.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 2.5733 -1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -1.6271 -0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 0.9262 0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 6.2530 1.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -3.0612 -0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1847 -3.5665 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 -1.1798 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -2.3632 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 0.5689 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5969 -0.8576 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 1.5070 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4118 -0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2266 2.9644 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 -3.2429 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 0.3497 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 3.9341 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 -0.2003 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 1.3644 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 5.3892 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 -0.3334 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 -1.5200 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 0.7301 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3517 -1.6431 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 0.6069 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2537 -0.5798 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -3.5132 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -4.4516 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -3.8086 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 -0.9643 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -0.2809 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -2.3984 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 -2.3133 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.6677 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 1.4403 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 1.1875 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 0.5967 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 -0.5953 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 3.2953 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 3.0320 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 -0.2777 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 1.3517 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 3.6258 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 3.8489 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 0.4416 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.1811 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 5.7083 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 5.4936 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 -4.5324 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 5.9813 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 7.2116 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 -2.3546 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 1.6604 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 1.3489 -3.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 -2.5668 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6133 1.4351 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 -0.6756 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 57 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 40 1 0 0 0 0 8 23 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5362119 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 3 29 5 23 22 27 12 18 17 33 14 30 2 13 7 25 9 4 16 21 19 10 24 32 31 20 28 8 15 11 6 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.57 11 0.3 13 0.33 14 0.57 16 0.33 18 0.66 2 -0.65 21 0.14 22 0.66 23 0.27 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.65 40 0.36 5 -0.57 52 0.5 53 0.36 54 0.36 55 0.15 56 0.15 57 0.5 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.9 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 2 3 18 anion 3 4 5 22 anion 5 6 9 10 11 12 rings 6 24 25 26 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 0051D1C700000001 > <PUBCHEM_MMFF94_ENERGY> 48.8707 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.087 > <PUBCHEM_SHAPE_FINGERPRINT> 10721379 63 18270976707914278376 12107183 9 18124884461115142833 12596602 18 15194985121617071831 12633257 1 17846492609171165951 12788726 201 17617114507718455672 13533116 47 18411992368885432233 13540713 4 17969202509267508501 13757389 114 17327466225002304116 13955234 65 18410009970078055720 14347424 109 18411141325648327761 14565420 104 18197213874062351776 19319366 153 17986671673867455961 1979834 28 18116152349667134133 21049683 271 18333737901507034828 21365058 113 18058188140806608502 22182313 1 17822836642253226661 22950370 63 17968105162339886527 23559900 14 18412262805627542985 249999 5 18340488975156517480 3004659 81 17895768278709825231 3178227 256 18338792420905711544 3411729 13 18270401718930019697 3421961 26 18335139782715712667 4058900 60 18124604329619676984 5104073 3 18340217341041288417 5219985 13 17907014332873369904 58260988 587 18267029525220591009 621550 34 18261946465901694237 6697151 62 18195222457168045861 9841814 1 18342454803363095578 > <PUBCHEM_SHAPE_MULTIPOLES> 552.52 14.36 6.61 1.78 33.17 8.35 0.86 -3.59 -4.68 -17.35 -2.57 -1 -0.64 2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1129.028 > <PUBCHEM_SHAPE_VOLUME> 318.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022753 (Lisinopril)
