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Showing structure for CHEM035494: (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol
21769061 -OEChem-10101908403D 98 99 0 1 0 0 0 0 0999 V2000 6.0231 2.7071 2.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3136 -2.6169 2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8215 1.9098 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0278 -1.6717 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0511 2.6226 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3279 -2.3978 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 2.0182 1.7267 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8985 -1.9220 1.8069 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7058 0.3711 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7594 -0.1486 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 0.5520 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8890 -0.4313 2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8099 -0.2309 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8050 0.4029 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2884 2.3930 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 2.3762 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5090 -2.2620 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5351 -2.0004 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6031 -0.3885 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5798 0.6516 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 -1.7207 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 1.8795 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2243 -1.4937 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0975 1.6788 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8951 -2.1046 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7141 2.1549 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -3.6104 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4932 3.6498 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7467 -1.3945 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6332 1.3451 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 -1.8788 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2285 1.7121 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -1.0837 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 0.7976 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -1.5086 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 1.0697 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -2.9910 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 2.5111 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 -0.5521 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 0.0995 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 -0.7340 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 0.2393 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6227 2.5677 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 3.6966 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3348 -3.4858 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8910 -2.2377 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 2.1148 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -2.1330 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0997 0.4721 3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 0.0889 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1609 -0.2637 3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -0.0743 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8799 2.1256 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7829 1.9721 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3349 3.4856 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8211 1.9668 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 2.0684 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 3.4684 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4425 -2.0644 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0427 -1.8430 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6510 -3.3486 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6895 -3.0772 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1003 -1.7217 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9823 -1.4873 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6311 -0.0589 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6357 0.4202 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -1.8446 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 -2.1499 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 -2.3362 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 2.1962 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5106 2.0618 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3102 2.5667 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 3.6400 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 -2.4702 3.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9672 -2.0181 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7881 2.2409 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7517 -4.0280 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -3.9736 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 -4.0328 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 3.9705 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3959 4.1852 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6936 3.9876 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 -0.3159 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 0.2695 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -2.9551 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 2.7689 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.0060 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 -0.2586 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -3.4868 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -3.2465 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -3.4334 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 2.9995 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 3.0452 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 2.6948 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 0.4934 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 -0.9356 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -1.7560 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 1.2474 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 73 1 0 0 0 0 2 8 1 0 0 0 0 2 74 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 48 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 23 2 0 0 0 0 19 65 1 0 0 0 0 20 24 2 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 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> 21769061 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 18 10 30 20 25 26 28 13 14 2 23 27 24 19 29 11 5 16 21 7 9 22 6 4 17 12 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.68 10 -0.14 11 0.14 12 0.14 13 -0.28 14 -0.28 19 -0.15 2 -0.68 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.14 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 0.14 40 -0.15 41 -0.15 42 -0.15 65 0.15 66 0.15 7 0.28 73 0.4 74 0.4 75 0.15 76 0.15 8 0.28 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 97 0.15 98 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 28 hydrophobe 1 37 hydrophobe 1 38 hydrophobe 3 3 15 16 hydrophobe 3 4 17 18 hydrophobe 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 014C2B6500000001 > <PUBCHEM_MMFF94_ENERGY> 177.5619 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.899 > <PUBCHEM_SHAPE_FINGERPRINT> 11672396 167 10809609421566707332 11966995 178 17917713527027490180 12098696 120 17988635320552388288 12728209 37 18337670815174393416 13740195 50 18409449180640825423 13811026 1 18334297565208860485 15510794 2 18408323276454748623 15530121 191 18341043030702855956 15554971 5 16877954823406167653 16728433 110 18342735192256575429 1754908 1 18259704479997959696 17686467 74 18334856100310929109 21026386 80 18343585152792539448 24204213 310 15339126723350740283 3711267 37 15985103002760586080 437795 160 17894351077246118693 9962374 69 16081376262674738678 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 51.07 3.93 2.21 3.28 0.16 -1.42 1.55 -11.29 -1.15 0.02 0.49 0.05 8.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1750.902 > <PUBCHEM_SHAPE_VOLUME> 487.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM035494: (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol
