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Showing structure for BMDB0063902 (Hydroxyprolylhydroxyproline)
53902187 -OEChem-12272223433D 33 34 0 1 0 0 0 0 0999 V2000 3.0775 2.8716 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 0.8617 0.8476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -1.5179 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -2.6032 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -1.3298 1.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 0.1776 -0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6804 0.1735 -1.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 0.5676 -0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0055 -0.5429 -0.6053 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0780 0.5358 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.5424 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 1.6014 0.3150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2350 0.4330 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -0.3593 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 -0.1617 0.8084 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5652 -0.7451 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -1.5047 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 1.6041 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -1.0904 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 0.1799 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 0.9524 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 1.7596 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 2.2428 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 1.3600 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -0.2395 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 1.4071 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -0.9139 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -1.7562 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5476 -0.7809 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.2619 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 2.8151 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 1.2391 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -3.2452 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 17 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 8 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53902187 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 24 13 29 14 30 7 22 28 6 18 20 19 9 25 4 17 16 2 5 8 27 10 12 21 11 15 26 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 11 0.3 12 0.28 14 0.57 15 0.28 16 0.27 17 0.66 2 -0.68 3 -0.57 30 0.36 31 0.4 32 0.4 33 0.5 4 -0.65 5 -0.57 6 -0.66 7 -0.9 8 0.33 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 4 5 17 anion 5 6 9 10 11 12 rings 5 7 8 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 03367B6B00000001 > <PUBCHEM_MMFF94_ENERGY> 39.5741 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.954 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17968381246499436465 10382601 240 18335983151105378704 107287 299 17968103048666934806 10980938 120 18410007766928540140 11086676 242 18341613651208372008 12202030 40 16515676698114815130 12251169 10 18342177726464343131 12553582 1 18194678160099945878 12644460 14 18408325484241973128 12932764 1 18333448738042693279 13296908 3 17240481382127038319 13380535 21 18335988678480193406 13533116 47 18334298635331229915 13538477 17 17989201585808618087 14144814 61 18272368676607248543 15219456 202 17894907404444410797 15279307 12 18200026390620147838 15375462 189 18336263444960567794 15669948 3 17346312760824287839 15775835 57 18343025527207179749 16945 1 18410852170658122828 1813 80 17913501142698214438 18186145 218 18344146990402184941 19049666 15 17604697864207463365 201361 129 18340490062020360152 20233049 118 16845577500134200816 20279233 1 17240475931818749363 20339313 130 18199754639713314630 204376 136 18118121613625879612 20539784 86 18334015003689871680 20559304 39 18342739572621582482 20645477 70 18262222353394698951 20671657 1 18272647995673900316 20715346 28 17748819713803722447 20871998 22 18124877859338997062 21524375 3 18053658359396659268 21730867 7 18186802495521539374 2255824 54 18412267250681239742 22854114 111 18410011074048148268 23557571 272 15141222318020713551 23559900 14 16733260162305535303 25 1 18337678636853482804 2748010 2 17908405980023619316 31174 14 18334296452722750885 474 4 18193556894299155284 495365 180 17459723996431756391 6049 1 17676484995554167949 633830 44 18269845379110862276 7364860 26 18411978062075257558 74978 22 18341891887669088599 7615 1 17917695916764517909 77492 1 17918269861776103621 81228 2 17183880495124847048 81539 233 18188488098613634372 88987 49 16128362813855781869 9981440 41 16477949474187122224 > <PUBCHEM_SHAPE_MULTIPOLES> 310.54 6.96 2.11 1.13 5.24 0.08 -0.15 0.97 -0.82 -2.85 -0.24 0.37 -0.22 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 648.383 > <PUBCHEM_SHAPE_VOLUME> 177.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063902 (Hydroxyprolylhydroxyproline)
