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Showing structure for CHEM024003: (5R,5'R,6S,6'S)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene
13963136 -OEChem-10171914033D 98101 0 1 0 0 0 0 0999 V2000 -11.9522 1.3343 0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8369 0.6250 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7462 0.0837 0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7206 -0.0257 -0.3009 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6461 1.1661 -0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6519 1.1439 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.3126 -1.1376 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2556 -1.4391 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1305 1.0683 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1156 0.9564 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8424 -1.2560 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6872 -1.5323 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5791 0.0736 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6081 -0.4229 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1489 2.1170 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2360 2.5259 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4642 -0.1109 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5070 0.2362 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9862 -1.0878 2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6496 -2.4039 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3275 -2.3776 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2586 -1.8942 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2536 0.0664 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2448 0.0963 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9855 -0.1362 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0200 0.3454 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1323 -0.6044 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1694 0.8086 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7644 0.0381 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 0.1872 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -0.1459 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 0.4055 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 0.0507 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 0.2090 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 -0.1405 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 0.3990 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -0.6004 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 0.8620 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 0.1092 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 0.1492 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 -0.0090 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 0.2674 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5410 0.7575 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5586 2.0521 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6947 1.7121 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3339 1.1086 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0420 -1.6355 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2672 -1.9925 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6466 -1.4697 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1291 -2.5085 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4054 0.4867 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6592 -0.0893 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6225 -0.5790 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6785 -0.4675 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7312 3.0449 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2547 1.6727 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0999 2.3997 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7781 3.2692 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4642 2.7095 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1689 2.7163 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5666 -0.4197 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6888 0.5633 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9061 -1.0161 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4478 -0.2253 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3443 -1.9883 2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7724 -2.4711 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5822 -2.4764 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1148 -3.3026 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3276 -2.4462 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2087 -2.0399 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7354 -3.3948 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7599 -2.8635 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7795 -1.1800 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2470 -2.0226 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1928 0.3815 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0956 -0.2294 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 -0.7898 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6787 -1.5545 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6640 0.1430 -2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7315 1.7498 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 0.0596 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 0.9932 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7226 0.3664 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 -0.1480 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -0.4694 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 0.7381 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 0.3773 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 -0.1267 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -1.5718 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 0.1253 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 -0.7240 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 0.9842 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 0.1387 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 1.8342 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 0.4404 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -0.1824 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -0.3345 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 0.5928 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 14 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 23 2 0 0 0 0 17 61 1 0 0 0 0 18 24 2 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 25 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 76 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 31 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 34 2 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 88 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 38 1 0 0 0 0 36 40 2 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 41 1 0 0 0 0 39 95 1 0 0 0 0 40 42 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13963136 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 27 70 40 3 44 28 4 69 16 19 24 64 73 37 47 31 55 23 10 54 66 18 29 42 26 67 14 25 59 35 5 8 53 74 2 11 30 56 46 50 52 33 62 57 12 41 63 61 13 36 39 15 75 48 38 22 65 60 58 6 21 45 68 72 7 71 17 20 51 49 34 32 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.3 10 0.09 15 0.09 16 0.09 17 -0.19 18 -0.19 2 -0.3 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.09 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 0.14 38 0.14 39 -0.15 4 0.09 40 -0.15 41 -0.15 42 -0.15 5 -0.04 6 -0.04 61 0.15 62 0.15 7 0.09 75 0.15 76 0.15 8 0.09 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.09 95 0.15 96 0.15 97 0.15 98 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 28 hydrophobe 1 37 hydrophobe 1 38 hydrophobe 3 7 19 20 hydrophobe 3 8 21 22 hydrophobe 7 1 3 5 7 9 11 13 rings 7 2 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00D50F8000000001 > <PUBCHEM_MMFF94_ENERGY> 108.3397 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.75 > <PUBCHEM_SHAPE_FINGERPRINT> 12013929 2 17275383218044647107 12559415 90 9655584006990238843 14251920 1 18410575084663085421 14251920 17 13262398860527211594 15061470 23 11386360435315967239 15274700 256 17821728335239621501 15343295 20 18413107265692672029 15343295 29 16988841671591951397 16728433 110 17676209100521131580 21057603 130 13407077025170695227 232437 2 17561361791073974366 23581129 1 18409448089539692765 3991529 128 17603584131737150994 57303763 39 17313387868483864931 9663363 56 10519987066897077811 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 98.17 1.67 1.62 2.25 0.26 0.28 6.07 -4.18 -1.48 -0.13 0.83 0.05 2.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1758.988 > <PUBCHEM_SHAPE_VOLUME> 490.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024003: (5R,5'R,6S,6'S)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene
