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Showing structure for CHEM024885: Kuwanon E
10342292 -OEChem-09042103133D 59 61 0 1 0 0 0 0 0999 V2000 1.8952 -0.7726 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -2.8519 2.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.4958 2.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -3.0273 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 1.7752 1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 -0.1898 -2.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -0.9835 0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2131 0.3125 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -1.5346 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 0.8220 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 0.5225 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -1.1265 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.2402 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -1.6299 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -2.4416 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -1.1779 -2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -2.5323 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -2.9405 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 1.0306 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -0.4668 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 0.0484 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 1.3385 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 2.5251 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 0.0409 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 0.7835 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 3.0967 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 1.6815 -2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 2.1331 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 1.6244 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 2.0236 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 0.6612 2.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.7427 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 1.0943 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 0.1379 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 -0.4249 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -1.0222 -3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -1.9756 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 -3.6471 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.0477 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 -0.1513 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 3.3167 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 2.2302 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 1.1724 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 3.4573 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 3.9861 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 2.5176 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 0.8819 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 1.9950 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -3.4776 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 1.8221 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 -2.4427 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 2.0288 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -0.7186 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 2.2923 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 1.1845 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 2.8583 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -0.2789 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5585 0.4276 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4492 1.0865 3.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 49 1 0 0 0 0 3 10 2 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 19 1 0 0 0 0 5 52 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10342292 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 31 235 483 388 159 275 185 351 91 48 565 340 525 368 247 344 39 187 225 292 249 170 56 174 436 301 41 299 127 427 194 294 343 123 29 215 362 105 82 379 327 189 462 556 363 479 221 5 193 255 229 402 81 42 17 164 432 377 376 493 107 53 173 521 278 74 434 386 331 296 117 319 112 78 237 460 259 197 70 16 38 555 71 341 134 303 463 251 492 59 92 336 149 313 266 217 66 582 373 282 395 232 230 391 7 297 216 109 409 380 222 179 381 34 73 231 80 332 97 37 228 580 471 210 290 238 27 256 182 195 161 356 32 186 150 6 433 291 15 90 46 20 284 591 444 64 390 439 469 69 88 28 60 487 76 346 119 254 271 372 10 8 200 272 146 2 14 33 30 22 589 428 183 304 12 172 495 95 24 574 353 61 47 145 99 171 4 89 1 175 136 63 54 311 40 571 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.36 10 0.42 11 0.09 12 -0.15 13 0.08 14 -0.14 15 0.08 16 0.28 17 0.08 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 -0.29 22 -0.28 23 0.14 24 0.08 25 -0.15 26 0.14 27 0.14 28 -0.29 29 -0.28 3 -0.57 30 0.14 31 0.14 35 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 43 0.15 49 0.45 5 -0.53 50 0.15 51 0.45 52 0.45 53 0.45 6 -0.53 7 0.42 8 0.06 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 29 30 31 hydrophobe 4 22 23 26 28 hydrophobe 6 1 7 8 10 11 13 rings 6 11 13 19 20 24 25 rings 6 9 12 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 189 > <PUBCHEM_CONFORMER_ID> 009DCF9400000003 > <PUBCHEM_MMFF94_ENERGY> 75.6391 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.931 > <PUBCHEM_SHAPE_FINGERPRINT> 11049842 53 17896298269822442442 11135609 201 16082514339420935868 11273773 118 18113908156471891686 12156800 1 17555214494487942945 12390115 104 18260548909518750735 12788726 201 17241606311050142475 131258 43 17545349795594966223 13583140 156 15068617197262023622 13828863 39 16733277767318531308 13994607 96 17095238108069445749 14279260 333 17630054758929309278 14713325 29 17632863031891086279 14950920 106 14490740209827125140 15003188 33 16415474931042980460 15082195 135 17560226050986522848 15183329 4 17489307430445015140 15513586 35 16516262845239759996 20511986 3 15267070276169753834 21033650 10 18261113023703805446 21458453 9 17678768776254138961 328310 18 18202283619256807036 3459 110 13839985508105056388 3459 83 17701823185440316350 38570 142 18058735676534211181 392239 28 14635168840067710717 4098825 35 16917066668251391197 460360 51 18187634761531697538 46194498 28 17772736411011523188 469060 322 17894911867289945219 508706 21 18413106194879934065 5104073 3 13190609595072651180 5252454 2 18263074431966926061 57527295 17 18272928306825952022 59755656 520 18339655446579293579 9849439 229 17900233365818841501 > <PUBCHEM_SHAPE_MULTIPOLES> 602.75 12.66 3.38 2.94 14.23 1.43 -0.07 -7.97 2.75 -5.02 -0.68 -0.97 -0.91 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 1288.773 > <PUBCHEM_SHAPE_VOLUME> 332.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024885: Kuwanon E
