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Showing structure for FDB028374 (Phenylbutyrylglutamine)
9943917 -OEChem-09042100123D 41 41 0 1 0 0 0 0 0999 V2000 0.3278 -2.5541 -1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -1.3786 2.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -0.8067 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 2.8507 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.4696 0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 3.8800 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 -1.0537 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2689 0.3094 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 -2.6447 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -2.5319 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -1.3851 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -2.1934 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.4763 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -0.1667 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -1.0484 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 2.7880 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 0.1090 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 0.6846 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 1.2361 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.8115 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 2.0872 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -1.8046 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 0.2767 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 0.4962 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -3.4815 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1802 -2.8966 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -3.4954 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -1.8014 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -1.1600 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -1.5921 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -1.2122 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.3519 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 1.5442 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -0.5477 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 0.4949 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 1.4507 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 2.4782 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 2.9654 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 -1.3825 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 4.8162 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 3.7945 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 39 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9943917 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 84 20 71 2 11 29 44 83 93 34 61 27 5 47 48 81 17 21 31 69 9 68 6 55 70 30 97 54 8 4 36 42 57 45 73 33 89 52 28 12 24 46 32 19 96 82 38 95 23 59 87 13 50 79 18 74 92 56 94 39 76 65 3 49 40 90 85 91 88 14 75 53 37 35 15 62 64 86 77 78 10 98 80 66 60 22 67 7 51 26 16 41 43 58 72 25 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.06 11 0.14 12 0.57 13 0.06 14 -0.14 15 0.66 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 31 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 40 0.37 41 0.37 5 -0.73 6 -0.8 7 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 2 3 15 anion 6 14 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0097BB6D00000001 > <PUBCHEM_MMFF94_ENERGY> 37.4286 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.658 > <PUBCHEM_SHAPE_FINGERPRINT> 12403259 327 17314532343517250353 12507557 5 18334007272817167819 12553582 1 18338239241316969292 12633257 1 18335983086474653799 12788726 201 18057050322903718871 13140716 1 18411139181731490579 13583140 156 17603864482044535467 13965767 371 17621311334447194867 14123250 116 18122916588029130397 14178342 30 17982172214551369241 15003188 8 17906723705463503505 17093844 170 17328581718097529060 17980427 23 18200857565818582540 192875 21 18269818917732507239 20671657 1 18336269054066770876 21141583 151 17190114141353813412 21665062 11 18191310381400041178 21864079 5 18340496671901182335 22749437 52 18343298154661861513 23557571 272 17274533321490203935 23558518 356 18119254101653403506 474 4 18339082588574202579 5048184 11 18265910218447490541 5895379 119 18201726162824753808 5939293 188 18410578353333878772 7064713 232 18129093433642122569 7097593 13 18187636960302011594 9981440 41 17615400794055489704 > <PUBCHEM_SHAPE_MULTIPOLES> 398.73 7.79 4.07 1.35 1.32 1.86 -0.03 1.57 -2.15 -1.05 0.72 -0.67 0 -2.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.288 > <PUBCHEM_SHAPE_VOLUME> 230 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB028374 (Phenylbutyrylglutamine)
