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Showing structure for CHEM004762: ANNATTO, EXTRACT (BIXA ORELLANA L.)
6537492 -OEChem-10111920313D 56 55 0 0 0 0 0 0 0999 V2000 -11.0248 -3.2472 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8554 -3.1121 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2364 -1.2596 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6283 -3.4814 0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 2.5287 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.7588 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 1.6990 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 1.5765 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 2.1543 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 1.3303 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 2.0414 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 1.2291 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 3.9919 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -0.7091 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0298 -0.4920 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9347 0.7298 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 1.0069 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4232 0.6804 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 0.6317 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7067 1.2913 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 -1.5554 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1291 1.5926 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4455 -0.7558 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1752 -0.6851 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1261 -1.8527 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3725 -1.2920 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5575 -2.0714 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5606 -2.7289 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 0.6522 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 2.6260 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 2.8764 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 2.3903 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 3.0834 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 0.1906 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 4.5224 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 4.4703 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 4.1508 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -0.9154 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -1.3112 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -1.0806 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 0.3283 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 -0.3743 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 1.3767 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 2.3522 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 -1.3743 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 -1.6980 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3139 -2.5090 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8301 1.6230 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 2.6291 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6505 1.2117 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9686 0.0258 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 -1.2995 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 -2.6558 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2871 -0.7419 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9753 -3.3754 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9617 -4.0674 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 55 1 0 0 0 0 2 28 1 0 0 0 0 2 56 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 17 2 0 0 0 0 9 31 1 0 0 0 0 10 18 2 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6537492 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 57 45 33 3 53 9 35 55 2 77 29 19 28 13 5 42 64 7 51 46 27 59 12 41 6 16 76 74 18 75 66 23 11 79 69 44 8 60 62 72 36 47 68 63 34 25 78 30 10 39 4 20 67 24 15 52 73 17 48 38 31 50 32 49 58 54 14 21 61 22 43 37 56 80 26 70 65 71 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.14 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.71 28 0.71 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.14 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.5 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 1 3 27 anion 3 2 4 28 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0063C11400000001 > <PUBCHEM_MMFF94_ENERGY> 66.0012 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.863 > <PUBCHEM_SHAPE_FINGERPRINT> 11181472 205 7997697519583017724 11463208 3 18341897355980627758 11497681 19 18334293128766392332 12089408 11 18410015416561310488 12539745 222 17918280844836480305 12592606 108 18336548210747033160 13165053 371 8862358927144715206 13530399 1 9295279548252611186 14117953 113 16008751316442208580 14202775 3 18410578383262025827 14344974 52 13623813886603230637 15065858 18 18410287017139123877 15399244 38 18201717380076421415 155225 1 8286212639355112527 195137 175 10737294519952981956 20165401 70 18265050229547622162 20721686 146 7925909292512894264 20771845 65 18129383869092627681 21315763 28 18410013196538030556 21362267 20 18341331201808082295 21895431 317 18188203192617957546 232437 2 18412265060437868109 23569917 315 18200037223535743726 2835820 83 18411418419141165547 306946 40 14490754628591585508 3711267 37 8862660252272779718 44389302 135 17989490714850099815 59848396 5 18114737133091365794 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 48.34 4.02 0.72 11.01 1.11 -0.04 55.09 -2 -0.25 0.16 0.08 0.04 -2.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1095.365 > <PUBCHEM_SHAPE_VOLUME> 326.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004762: ANNATTO, EXTRACT (BIXA ORELLANA L.)
