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Showing structure for CHEM004766: BETA-APO-8'-CAROTENAL
5478003 -OEChem-10111920313D 71 71 0 0 0 0 0 0 0999 V2000 14.0179 0.3986 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1497 -0.0929 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3675 0.8526 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9683 2.3170 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9402 0.3589 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9827 2.6124 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 1.5770 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7527 -0.1080 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6430 -1.5072 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 -0.5970 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7752 2.0785 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 -0.2437 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -1.1398 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 -2.6097 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -0.6053 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 -1.2915 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -0.6799 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -1.3150 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -2.8098 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -0.5310 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.9370 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -0.0654 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 -0.4714 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 0.2988 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 -0.2154 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 1.7868 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1166 0.5080 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4517 -0.0521 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6365 0.5766 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7351 2.0681 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9295 -0.1612 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8567 0.6456 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1230 0.6651 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5256 2.5749 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8555 2.9503 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 3.5955 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5291 2.6907 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9764 -0.8557 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3621 0.8612 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6113 -0.3552 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 -1.5874 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9388 -2.2914 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5931 -1.7408 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 -1.6318 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1916 2.6988 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 1.2814 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 2.7018 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 0.7924 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2553 -3.0101 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 -3.2246 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 -2.7700 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.4737 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -2.3664 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 0.4023 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -3.0837 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -3.2244 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -3.3197 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 0.5404 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -1.9887 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 0.9795 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -1.5419 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -1.2932 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 2.0965 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.3332 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 2.1575 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0444 1.5796 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 -1.1369 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 2.6080 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9774 2.3359 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5305 2.4581 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8479 -1.2556 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 2 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5478003 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 66 2 81 73 80 7 9 78 4 64 60 8 56 27 34 19 77 5 75 30 79 41 52 16 29 47 25 51 76 21 36 17 59 26 42 12 18 3 50 28 13 44 10 53 33 20 49 39 61 62 24 65 74 40 37 54 43 15 63 71 31 48 6 46 22 57 55 32 14 35 67 70 11 38 69 68 58 45 72 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.12 30 0.14 31 0.5 44 0.15 48 0.15 5 -0.14 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 0.14 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.28 71 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 1 26 hydrophobe 1 30 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 8 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0053967300000001 > <PUBCHEM_MMFF94_ENERGY> 71.4955 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.524 > <PUBCHEM_SHAPE_FINGERPRINT> 11061554 47 18334011662290134260 11315181 36 18409729544623992699 12013929 2 18272092704586372626 12522641 33 18131353003964886582 12559415 90 18410571756158597484 12664476 115 18408881837521708212 13165054 146 18335690639223072871 13553643 46 17675924287674545669 14202775 3 9007067872768379448 14251764 46 18201721769579690082 14344974 52 17132109178524607154 15061470 23 18410574012261373328 15247644 1 12031789171464272964 15461852 350 17704068517660890623 155225 1 18335138691804471472 15890870 6 18412826898216676162 16087824 20 18407760335993445692 16728433 110 9151170944846884190 1754911 235 18202280299637042287 1818759 1 9439403536462690361 20609170 92 17203615865861358679 21026386 10 14331687191477026333 21026386 80 17846218804536002271 21102433 48 10879996844504686764 21136928 129 14333142841708096235 21362267 2 17346024676737753344 21362267 313 18336542730458857066 21792934 111 18059854005479347928 21792965 68 18408609141721375267 232437 2 9583520915393626362 23528940 14 11314322650970754657 24771293 8 18335423435884479421 3986486 107 17203329987751404433 42767 2 18060418002291588950 4874694 18 16559034896492076350 5028188 123 18272086131973289135 54039377 194 10303812077507785747 57828716 42 18409167737353879499 57828716 8 13326859908451543636 59521270 166 18342173371705577007 59584819 82 8141788484671838801 636775 8 10375868576555516459 6673363 416 17418095399836453609 9937071 3 13984659236089040504 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 60.12 2.32 0.96 133.03 0.25 -0.22 30.98 -9.89 -4.6 0.45 -2.57 0.2 -1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1265.194 > <PUBCHEM_SHAPE_VOLUME> 370.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004766: BETA-APO-8'-CAROTENAL
