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Showing structure for CHEM045819: Hostavin VSU P
90303 -OEChem-10101916423D 43 44 0 0 0 0 0 0 0999 V2000 2.6025 -1.6270 1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 2.6025 1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 2.8256 -0.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 0.6345 -0.1433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.7178 0.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -0.8844 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 -1.7240 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8106 0.2495 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -1.2521 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 1.0158 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 -1.2601 -2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 0.4742 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4623 -0.4859 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9361 0.6479 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -0.6924 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 1.7283 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 1.4204 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 1.8206 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -0.9185 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.1942 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 0.0249 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 -2.9335 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -3.5785 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -2.7628 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -1.7885 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 -2.1314 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 1.9053 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 0.0642 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -0.2381 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -1.9150 -3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.2807 -3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4948 -0.7718 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5598 1.2436 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -0.0114 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 2.3472 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -1.8204 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 1.9281 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 -0.1501 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -3.5291 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -2.8908 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -4.5889 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -3.6321 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -2.9832 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90303 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 74 13 88 69 67 49 23 50 63 41 10 75 8 65 7 77 3 64 6 66 89 47 20 2 57 58 18 19 62 43 44 46 36 30 52 5 22 72 60 21 55 11 85 56 33 80 32 87 82 40 4 71 39 83 26 48 84 24 34 51 86 9 59 73 31 78 35 27 17 61 15 38 79 68 29 12 90 70 53 28 81 14 16 54 45 76 25 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 -0.15 12 0.12 13 -0.15 14 -0.15 15 0.08 16 0.63 17 -0.15 18 0.63 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.28 26 0.15 27 0.15 28 0.37 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.55 6 -0.14 7 0.14 8 0.12 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 12 15 17 19 20 21 rings 6 6 8 9 10 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 4 > <PUBCHEM_CONFORMER_ID> 000160BF00000001 > <PUBCHEM_MMFF94_ENERGY> 68.5643 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.602 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18113618989135056698 10616163 171 18341333292738580746 11578080 2 17387404645902150791 12107183 9 17690285902318601249 12236239 1 18341057379697292505 12553582 1 18339067255044843352 12596602 18 17632297899571656027 12633257 1 16415478281059059337 12788726 201 18059864908950612769 13167823 11 18413673521357563441 14341114 328 18411702088519357238 14840074 17 18341620308397014357 15183329 4 18334846192269516421 15375462 189 18412260640441818929 15537594 2 18342176669749569999 1813 80 18334024890446456293 20028762 73 18339360773996900322 20511986 3 18272642454971364425 20645477 70 17967533450325698656 21315763 178 18412263938971492409 21421861 104 18267314126927919451 21623969 137 18041013850948922667 235170 7 16732693939550234751 23598288 3 18127965313390233413 351380 3 18413389851631179774 445580 8 18201712933967247607 46194498 28 16950565548775327829 463206 1 18338517550770822858 5104073 3 17702394042818582169 602551 16 17132109173818137902 > <PUBCHEM_SHAPE_MULTIPOLES> 445.76 11.8 3.11 1.49 0.66 1.38 -1.01 1.23 -0.01 -1.54 0.72 1.23 0.66 -2.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 939.319 > <PUBCHEM_SHAPE_VOLUME> 246.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045819: Hostavin VSU P
