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Showing structure for CHEM025638: 13-cis-Capsanthin
23258406 -OEChem-10012102333D 99100 0 1 0 0 0 0 0999 V2000 -13.2625 -3.5387 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5802 -2.2583 1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5881 -5.2113 -1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4900 -1.4967 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5095 -1.5407 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8006 -2.2262 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0528 -2.9529 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9123 -3.3582 -0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2967 -2.2727 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4832 -0.0817 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4194 -0.4854 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1313 -1.3546 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4143 -0.0598 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0786 0.0459 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4899 -2.8453 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7167 -4.3351 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4390 -5.0874 0.1329 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3115 1.2855 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4214 -2.1701 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 -4.3838 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6337 -2.8719 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8720 -2.1582 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0689 -2.7567 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0944 2.5682 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2957 -0.7294 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 -2.2767 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 1.2018 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 -0.0942 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 2.2871 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 1.3490 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 2.1762 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1214 2.2180 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 1.8072 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 3.2415 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 3.1809 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 4.6077 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 3.0731 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 3.5210 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 4.1128 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 4.8735 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 5.0158 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 3.9720 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 6.0087 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6638 -1.5525 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8019 -2.6193 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6104 -2.9832 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2473 -3.6913 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5580 -4.3044 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3457 -1.7596 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2074 -3.2856 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4107 -2.3682 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5670 -0.1335 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3307 0.5202 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5619 0.4637 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 -0.5686 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1471 0.5450 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4656 -0.6167 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5722 -2.7120 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0367 0.8195 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 -0.8664 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3791 -4.3867 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2375 -4.8550 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 -6.1072 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1655 -4.6265 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 -4.7741 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1598 -2.0647 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6521 -2.7394 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8932 -1.1586 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7349 -3.3489 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1162 -1.7230 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 -3.0993 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6937 2.7447 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4775 3.4573 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7659 2.5192 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2182 -0.1636 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5963 -2.8481 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 -2.3276 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8404 -1.2515 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 0.2212 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -4.4530 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 -0.6804 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 3.2740 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 1.1784 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7016 1.9221 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7588 2.1302 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 3.2801 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 1.0833 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9330 3.9482 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 4.8732 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 5.4321 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 4.6330 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 2.0640 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 2.6867 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 5.1352 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 6.0231 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 2.9461 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 6.9692 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 5.8844 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 6.0768 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 58 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 80 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 59 1 0 0 0 0 14 18 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 20 1 0 0 0 0 17 63 1 0 0 0 0 18 24 1 0 0 0 0 18 27 2 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 26 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 28 2 0 0 0 0 25 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 27 29 1 0 0 0 0 27 79 1 0 0 0 0 28 30 1 0 0 0 0 28 81 1 0 0 0 0 29 31 2 0 0 0 0 29 82 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 34 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 38 40 1 0 0 0 0 38 93 1 0 0 0 0 39 42 2 0 0 0 0 39 94 1 0 0 0 0 40 41 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23258406 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 253 144 142 200 485 348 386 208 479 286 17 240 15 355 201 105 501 372 33 116 302 341 138 10 270 242 32 276 9 29 269 207 351 77 42 229 278 231 185 454 140 74 220 71 463 179 462 243 50 295 121 293 92 279 119 103 162 78 14 127 2 110 58 183 217 195 187 51 21 117 303 52 175 54 13 416 35 41 7 365 212 204 24 72 170 483 112 345 12 113 139 38 8 158 167 118 468 85 70 39 47 36 136 48 67 124 227 268 382 80 165 156 166 421 22 406 184 363 6 150 128 301 146 133 57 95 31 396 143 331 310 153 53 61 232 63 100 91 101 391 106 76 202 476 219 66 433 274 145 250 267 294 358 19 37 198 25 18 334 99 44 400 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 50 1 -0.68 12 0.49 13 -0.14 14 -0.15 15 0.14 17 0.28 18 -0.14 19 -0.14 2 -0.57 20 0.14 21 -0.28 24 0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 0.14 33 -0.15 34 -0.14 35 -0.15 36 0.14 37 -0.15 38 -0.15 39 -0.15 40 -0.14 41 -0.15 42 -0.15 43 0.14 5 0.06 58 0.4 59 0.15 60 0.15 75 0.15 79 0.15 8 0.28 80 0.4 81 0.15 82 0.15 83 0.15 87 0.15 88 0.15 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 36 hydrophobe 1 43 hydrophobe 3 15 22 23 hydrophobe 3 4 9 10 hydrophobe 5 4 5 6 7 8 rings 6 15 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 9 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0162E52600000001 > <PUBCHEM_MMFF94_ENERGY> 138.024 > <PUBCHEM_FEATURE_SELFOVERLAP> 65.974 > <PUBCHEM_SHAPE_FINGERPRINT> 11672396 167 18410572894468031297 15152005 1 18265054635977657276 15152005 77 18408041810079061076 2026 5 18409729551774556432 20609170 94 18340214004748426886 20982279 24 17822874038280954329 212700 22 18187364363164685112 21895431 317 18411418422977424337 24893989 43 18340212887603736134 2835820 83 18410295783626057648 3430473 40 18410857638157369816 353859 58 18335980853625306714 44389302 135 18130794443256375577 59518389 141 18045506571325283098 6204607 403 8358268046848725869 > <PUBCHEM_SHAPE_MULTIPOLES> 867.31 68.2 9.69 1.33 80.48 4.3 0.22 -107.81 8.34 -23.52 0.94 1.13 -1.4 -2.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1766.708 > <PUBCHEM_SHAPE_VOLUME> 504.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025638: 13-cis-Capsanthin
