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Showing structure for BMDB0062574 (Pro-Ile)
7079600 -OEChem-12262200353D 36 36 0 1 0 0 0 0 0999 V2000 -0.8793 -0.0361 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -2.3275 1.0027 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8942 -2.2496 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 0.7306 -0.8478 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1785 0.1761 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 0.6458 0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6291 -0.3630 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.0239 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 -0.1811 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 0.2330 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 -0.2198 -0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6085 0.4835 0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4384 2.0174 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 0.1604 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -1.7488 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 2.7032 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 1.6479 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 0.3507 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 1.7165 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.1778 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -1.3887 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 -0.9864 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 0.5503 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -1.0259 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4068 0.7271 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.1037 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 0.1181 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 0.3506 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 2.4408 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 2.2670 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 0.3629 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 0.7430 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 -0.8967 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 3.7848 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 2.5372 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 2.3732 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 7079600 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 22 43 21 27 38 30 3 34 20 10 14 25 40 13 24 44 16 32 18 7 48 37 45 39 17 28 5 9 6 11 26 36 47 19 35 12 31 2 41 23 4 33 29 8 46 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.57 11 0.19 15 0.91 18 0.45 19 0.45 2 -0.9 28 0.37 3 -0.9 4 -0.91 5 -0.73 6 0.56 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 14 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 2 3 15 anion 5 4 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006C06B000000001 > <PUBCHEM_MMFF94_ENERGY> 26.5097 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.8 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18334016107433286817 107287 299 18410017649526793530 10980938 120 18273493476818022417 11615757 297 18202565094349393529 12633257 1 18259701207264652865 12670545 47 18187369864954110355 13296908 3 18041002804519649571 13538477 17 16988265552034346303 14026960 21 18116152353608530589 14289901 80 18411697699542530025 15279307 12 17632285800496204991 15375358 24 17894907447525874547 1813 80 17199971963535068014 18175812 5 17895192250532663681 18186145 218 18201159965865793016 19049666 15 17970338222736356141 20279233 1 17967253079182145123 204376 136 18267865162863646584 20559304 39 17561080267834622480 20645477 56 17822006476894215125 20645477 70 18269827636801143175 20671657 53 18124037831954274826 21041028 32 18128538155017087400 21524375 3 18197211658291236584 21730867 7 18410576175664062362 2255824 54 18342463616604267118 22854114 111 18342454871924349328 232386 152 15430321373035922617 23532345 1 18409162234171191349 23557571 272 16660635229179148973 23558518 356 17906439284571425954 23559900 14 17676767574263613799 2748010 2 17981593876188672316 3060560 45 18343863316760817550 31174 14 18261669281486093974 474 4 18199462332612864176 4990 188 12895359897580674965 58051976 378 18410289224746435083 6049 1 18188214191364005101 633830 44 17987254376401630629 7364860 26 18272654523945101494 81228 2 16951126141272056629 81539 233 18410294752300818804 8272917 22 18272376330439416983 9709674 26 18335424560654480723 9981440 41 16336070645495936504 9999458 23 18260830432029920532 > <PUBCHEM_SHAPE_MULTIPOLES> 301.7 7.61 2.16 1.22 5.88 0.18 -0.14 -1.4 1.16 -2.92 -0.19 0.42 0.15 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 594.354 > <PUBCHEM_SHAPE_VOLUME> 181 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062574 (Pro-Ile)
