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Showing structure for CDB005836 (1-Tridecene)
17095 -OEChem-09042103173D 39 38 0 0 0 0 0 0 0999 V2000 -1.2427 -0.4100 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 0.4751 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 0.3998 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 -0.3426 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -0.4910 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 0.4894 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 0.3273 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -0.2806 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -0.5217 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 0.5926 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5914 0.2841 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 -0.2260 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 -0.2963 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -0.8866 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 -1.2129 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 1.2674 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 0.9650 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 0.8936 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 1.1892 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -0.8221 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 -1.1492 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -1.0036 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -1.2654 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 1.2933 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 0.9801 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1007 1.0923 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 0.8597 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -0.7446 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -1.1013 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2617 -1.2950 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 -1.0418 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 1.1149 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 1.3623 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 1.0448 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5832 0.7871 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4667 -0.3716 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5591 -0.7789 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -0.9007 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1432 0.2419 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17095 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 270 172 12 111 519 69 115 498 189 38 264 114 119 107 104 207 97 450 68 61 372 420 59 508 292 230 200 466 161 76 542 289 201 75 3 482 213 21 337 464 174 16 89 196 170 18 384 385 9 329 458 433 327 365 195 526 215 154 178 27 135 533 11 455 326 22 34 149 205 378 350 13 37 581 524 4 99 556 138 96 444 169 291 488 541 71 8 206 101 387 197 575 237 43 243 374 254 288 130 427 311 343 220 192 522 334 185 295 403 226 568 129 492 261 180 339 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 10 0.14 12 -0.29 13 -0.3 37 0.15 38 0.15 39 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 11 hydrophobe 1 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 000042C700000001 > <PUBCHEM_MMFF94_ENERGY> -2.669 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 17603303757036835571 11315181 36 18202286931224777121 12091667 2 18113336415063280675 13533116 47 15936676100285620312 13964095 4 18409446977781414669 14123256 10 18040715866196747860 1420 363 17847064385028581090 14251764 18 18186517683534620497 14251764 46 17704071793866232398 14729087 3 8214152845867167775 15716309 27 14476958991013220588 17834072 8 18409730668328175794 17834076 25 18410573989451699699 18006028 8 17131833166160962057 20281389 69 15863784002570408636 20621476 8 18411981338924255861 20735858 18 11527948950219193252 20767249 213 14273455881338690362 21130983 4 14129061413336237142 220451 1 16805316712682183083 22224240 67 8070025558272307704 23035841 295 16056879139270710295 23402539 116 18060413633945663653 23521765 1 18341894095129018377 28498 318 17632580422457134812 33532 11 16773801368483715014 33684 2 18040714762347987298 3545911 37 18334856121305255763 42788 4 18411418418740219504 57583515 80 18343022199076770603 59755656 520 18114455743154066211 8209 1 18410855460128174797 > <PUBCHEM_SHAPE_MULTIPOLES> 267.53 22.77 0.78 0.7 2.63 0.01 0.04 -0.93 3.85 0.04 -0.01 -0.37 -0.02 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 474.785 > <PUBCHEM_SHAPE_VOLUME> 174.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005836 (1-Tridecene)
