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Showing structure for CHEM041650: Tigloylgomicin H
131753207 -OEChem-03252320123D 72 74 0 1 0 0 0 0 0999 V2000 -0.9517 -4.1896 -2.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 2.1194 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 0.9991 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -1.3575 0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 1.0084 0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 2.8670 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 0.4618 2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 4.4243 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -3.5555 -1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8578 -3.4189 -0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0317 -2.1918 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -2.5451 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -1.4518 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -1.0880 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -4.4654 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 -4.7825 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 -0.5099 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -0.1502 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -1.7106 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -0.6754 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 1.1811 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 0.1222 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -1.0725 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 0.6456 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 1.5751 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.1575 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 2.2649 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 0.4489 3.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -2.4292 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7841 0.8996 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 3.7657 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 1.6931 1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 2.7133 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 2.0679 -2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 3.9955 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 2.4986 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 -2.9749 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -1.5353 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -2.3466 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -2.6654 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -2.8784 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -4.5339 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -5.4941 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -4.1200 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -5.2795 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -5.4494 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -4.6541 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -4.3737 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -2.4229 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1376 -1.3984 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.0170 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 1.3240 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.0531 3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 -0.3402 3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 1.2482 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 -2.5298 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -3.3687 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -2.2177 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8055 1.2320 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8153 -0.1405 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 1.5376 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 4.7537 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 3.8401 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 3.4404 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 2.0633 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 2.4379 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 1.5429 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 1.1288 -3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 4.5506 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.1125 -3.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 3.0356 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 1.6104 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 48 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 27 33 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131753207 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 14 11 8 12 7 16 5 3 2 10 9 15 6 13 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.68 11 0.14 12 0.14 13 -0.14 14 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.08 25 0.08 26 0.08 27 0.42 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.28 33 -0.12 34 -0.29 35 0.5 36 0.14 4 -0.36 48 0.4 49 0.15 5 -0.36 50 0.15 6 -0.36 68 0.15 69 0.06 7 -0.36 8 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 13 17 19 22 23 26 rings 6 14 18 20 21 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 07DA64F700000001 > <PUBCHEM_MMFF94_ENERGY> 176.6581 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.93 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 12928832935829593590 12035759 4 17617383221703933862 12156800 1 18054793055348960692 12788726 201 17112427060751068044 13140716 1 18263379108910676337 133893 2 16808956225288353740 140371 6 18264779770591891233 14117953 113 18264491685169759447 14955137 171 17757018630595528441 15324884 4 18338521828589885163 21033648 29 18199732683645403881 22149856 69 18270982180778280665 23559900 14 18337121068050978207 25019877 29 17988350465161999238 3298306 158 18055067653904091214 340366 18 18407762534135752662 5265222 85 18411991248121514542 57527306 92 17603866646512555524 6287921 2 18123202203470657673 > <PUBCHEM_SHAPE_MULTIPOLES> 693.91 7.57 6.29 2.34 1.53 2.15 0.18 -1.9 1.23 1.53 -2.88 -2.1 -0.79 -2.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1467.752 > <PUBCHEM_SHAPE_VOLUME> 389.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041650: Tigloylgomicin H
