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Showing structure for CHEM011992: Isotridecanamine
118864 -OEChem-09152622033D 43 42 0 0 0 0 0 0 0999 V2000 -8.0239 0.2726 0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -0.2768 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 0.5329 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 0.4649 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -0.2229 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -0.3611 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 0.6063 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 -0.1165 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 0.3644 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 -0.4710 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 0.2949 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -1.4242 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0904 0.8067 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 -0.4702 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -0.4785 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 -1.2471 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 0.7533 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 1.4943 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 1.4251 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 0.6859 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -1.1673 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -0.4698 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -0.6275 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -1.3027 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 1.5468 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 0.8778 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -0.3510 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 1.2973 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 0.6468 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 -1.4097 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -0.7330 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.5209 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 1.2583 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -1.2626 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -2.1694 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -1.8612 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 1.0683 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 1.7354 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 0.3259 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8322 -1.4331 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8469 -0.6799 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0426 1.1613 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8480 -0.2439 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118864 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 75 478 94 446 7 82 118 441 28 272 386 266 4 32 514 177 43 16 279 45 511 2 80 249 236 17 41 426 186 472 65 456 91 348 383 142 24 453 10 81 501 482 373 473 137 101 33 255 250 351 13 378 406 40 37 385 467 85 529 19 427 8 449 323 71 99 159 309 143 296 103 18 204 518 88 54 11 440 76 131 147 84 15 6 333 136 220 244 338 330 387 487 233 73 242 496 120 87 117 146 29 530 403 380 366 329 401 506 218 419 246 509 464 237 138 377 417 357 508 226 299 361 278 25 86 64 432 261 398 391 397 213 290 270 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.99 14 0.27 42 0.36 43 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 3 8 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0001D05000000001 > <PUBCHEM_MMFF94_ENERGY> -2.0368 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17989210369776114523 12091667 2 18334295375640494653 13533116 47 18340201904649823066 14123256 10 14345792747293601429 1420 363 16877946031360113866 14251764 18 18272653441544855641 14251764 46 18410293618276302857 15716309 27 18342737416511213199 17834076 25 18410575088968602221 18006028 8 17989487424762459721 20281389 69 18411698781257447745 20621476 8 17240480278462777175 22224240 67 17167860893738201130 23035841 295 18411417315376807499 23402539 116 17918269866028970493 23521765 1 18341895198935626445 28498 318 18335419032572400943 33532 11 18113615664308702130 33684 2 18410855460128161794 42788 4 18342739619697495605 59755656 520 18261105301479604095 8209 1 18272370880020507780 > <PUBCHEM_SHAPE_MULTIPOLES> 283.13 23.54 0.94 0.66 14.08 0.16 0 0.55 1.06 -1.12 0.07 -0.14 0.03 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 504.257 > <PUBCHEM_SHAPE_VOLUME> 183.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011992: Isotridecanamine
