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Showing structure for #
10465 -OEChem-03022314063D 53 52 0 0 0 0 0 0 0999 V2000 10.1241 0.5848 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1064 -1.4481 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -0.2874 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 0.5053 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.5418 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 -0.3787 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -0.3066 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 0.4591 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 0.5744 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 -0.4221 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -0.2737 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5119 0.3676 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.5587 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7984 -0.4600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5239 -0.2885 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0710 0.3862 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 0.5907 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3138 -0.4740 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 -0.2298 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -0.8860 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -1.0023 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 1.1969 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 1.1210 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 1.1666 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 1.2253 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -0.9505 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -1.1034 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -0.9449 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -0.9697 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 1.1994 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 1.0129 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 1.2252 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 1.2252 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -1.1544 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 -0.9928 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -0.9184 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 -0.9379 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 0.9342 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5255 1.1107 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 1.2342 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 1.1918 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8128 -1.1799 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7826 -1.0459 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -0.9254 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -0.9607 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0426 1.1374 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1284 0.9254 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7710 1.2611 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 1.1910 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3868 -1.2205 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2998 -0.9972 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2130 0.1490 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9634 0.0776 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 53 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10465 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 29 15 27 55 50 45 18 44 23 20 17 28 26 31 14 2 22 47 42 53 51 43 19 21 10 5 6 16 12 4 41 39 32 56 52 33 8 24 11 40 35 49 37 46 25 36 30 38 7 48 34 9 54 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 17 0.06 19 0.66 2 -0.57 53 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 19 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000028E100000001 > <PUBCHEM_MMFF94_ENERGY> -1.002 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 14251764 46 18410573985151451137 14251920 1 18410856555344822272 15061470 23 18410291406505971053 15510794 2 18408045113272850115 20812841 46 17489300911476100312 21362267 20 18187646937928409011 232437 2 18412825789529297975 23521765 1 18341895194714596608 23581129 1 18409448089539588805 33684 2 18410855460128161793 67123 10 18410575088963327461 8209 1 18410575088958052704 9663363 56 16153426160838289748 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 44.84 0.87 0.61 15.24 0.08 0 4.14 -0.06 -0.68 0.01 0.1 0 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 688.263 > <PUBCHEM_SHAPE_VOLUME> 242.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa8a31774>
