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Showing structure for BMDB0062564 (Leu-Leu-Tyr)
88513 -OEChem-12262200303D 62 62 0 1 0 0 0 0 0999 V2000 -0.8784 0.5921 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 0.3394 1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 1.5241 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -0.4306 -1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -5.0631 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.8351 -0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.6563 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 1.9856 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 2.1129 0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7246 3.5382 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 4.6567 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 0.8732 -0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9341 -0.4608 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 -0.6258 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 1.0506 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.9629 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 4.5682 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 6.0518 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 -0.3595 -0.3439 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0079 -1.9416 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -0.5425 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -1.5190 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -2.4646 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.2228 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -3.5625 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -2.2400 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -4.4357 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -3.1133 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -4.2111 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 1.9769 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 3.6831 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 3.6442 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 4.5201 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 1.0087 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 -0.5757 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 -1.2851 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 0.1806 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 2.2603 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 3.6707 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 5.4236 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 4.5661 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 6.2641 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 6.8224 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 6.1374 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -0.7229 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 1.1264 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 -2.0202 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -2.0077 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 -2.8025 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -1.2484 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -0.7790 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 0.4636 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -2.1006 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -1.1366 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 2.0405 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 2.8662 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -3.7464 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -1.3892 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -5.2887 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -2.9263 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 1.8548 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -4.7551 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 61 1 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 62 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88513 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 38 15 23 33 10 22 19 21 6 26 39 34 8 42 28 44 14 11 36 41 4 35 30 7 9 25 40 27 5 31 45 43 32 12 17 37 29 3 20 18 16 2 24 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 12 0.33 15 0.57 16 0.57 19 0.36 2 -0.57 22 0.14 23 -0.14 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.65 38 0.37 4 -0.57 46 0.37 5 -0.53 55 0.36 56 0.36 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.5 62 0.45 7 -0.73 8 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 3 11 17 18 hydrophobe 3 14 20 21 hydrophobe 3 3 4 24 anion 6 23 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> 8 > <PUBCHEM_CONFORMER_ID> 000159C100000001 > <PUBCHEM_MMFF94_ENERGY> 54.0259 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.032 > <PUBCHEM_SHAPE_FINGERPRINT> 12596602 18 13758075178008173590 12788726 201 18336549318157622712 13402501 40 18410577275561325326 14251757 5 18189633790062326918 14725015 67 18341324479908898422 14955137 171 18262817262442083827 15927050 60 17619912751277767517 20600515 1 18269853011183454917 20764821 26 18409731798422202254 20775438 99 17335588266199352327 23559900 14 17908133631578736129 266924 87 18049153376631460109 283562 15 18339642214022775656 3027735 51 18196656189885911072 3298306 158 18261380123324737031 5265222 85 18187939411998508428 > <PUBCHEM_SHAPE_MULTIPOLES> 552.52 9.34 8.16 1.25 8.34 4.84 -0.02 -4.23 -3.49 -1.63 1.82 0.34 0.21 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1108.423 > <PUBCHEM_SHAPE_VOLUME> 324.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062564 (Leu-Leu-Tyr)
