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Showing structure for BMDB0002890 (3-cis-Hydroxy-b,e-Caroten-3'-one)
53477759 -OEChem-09032120333D 95 96 0 1 0 0 0 0 0999 V2000 -14.0534 2.7875 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9058 -0.2964 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8975 0.8548 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1444 1.7486 0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6826 0.2094 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8352 2.3824 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6537 1.4353 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4994 -0.8950 -2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6426 -1.3848 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5748 -0.7254 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4851 2.0286 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2520 -0.0995 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3343 -0.4759 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1066 -0.4552 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2879 -0.3520 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2235 1.0132 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4263 0.3211 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0938 -1.3331 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1154 0.4009 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1731 0.3510 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 1.2109 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6230 -1.3552 -2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1453 -1.2514 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 0.0324 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5383 -2.6846 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 -0.7965 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6516 0.8865 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9965 2.3412 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -1.5591 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 0.3664 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 -1.0347 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 1.0802 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -1.7679 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 0.4627 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 1.0888 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -3.2611 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -1.1934 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 0.2986 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 2.5808 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -1.8245 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -1.1358 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5141 1.4756 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8541 0.4602 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5983 1.1752 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5825 3.2286 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0053 2.8162 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9182 -0.1766 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8933 -1.8010 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3835 -1.1716 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0467 -2.2990 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8835 -1.0429 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5826 -1.6706 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8625 -1.7548 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8394 2.7223 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9000 1.2879 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8423 2.6034 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1831 3.3422 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9911 -1.5076 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0219 0.6740 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6262 1.6425 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0682 0.4612 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9002 1.2690 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6840 -0.4434 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7122 -1.6994 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7677 -1.1013 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4483 -2.1595 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3579 1.4492 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7256 0.3888 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3345 1.9936 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5973 -1.1003 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2455 -1.2769 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6442 -2.3992 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6229 -1.0252 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1054 -2.7859 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 -3.3575 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1321 -3.0792 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7264 0.2692 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5815 2.7146 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 2.9844 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 2.5053 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -2.6238 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3161 -0.7096 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 0.0365 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 2.1512 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -0.6087 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -3.7337 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 -3.4743 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -3.7927 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -0.1222 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 0.8457 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 2.8535 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 2.9445 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 3.1118 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 -2.8923 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -1.7162 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 57 1 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 42 1 0 0 0 0 3 43 1 0 0 0 0 4 6 1 0 0 0 0 4 44 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 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 15 2 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 58 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 59 1 0 0 0 0 16 21 2 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 24 2 0 0 0 0 19 67 1 0 0 0 0 20 21 1 0 0 0 0 20 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 26 2 0 0 0 0 24 27 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 29 1 0 0 0 0 26 77 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 31 2 0 0 0 0 29 81 1 0 0 0 0 30 32 1 0 0 0 0 30 82 1 0 0 0 0 31 33 1 0 0 0 0 31 83 1 0 0 0 0 32 34 2 0 0 0 0 32 84 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 35 1 0 0 0 0 34 85 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 40 1 0 0 0 0 37 89 1 0 0 0 0 38 41 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 41 2 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477759 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 14 164 119 86 148 142 184 21 55 197 37 161 108 159 111 134 90 171 57 167 113 80 62 177 97 115 189 154 198 83 27 34 201 53 103 71 156 5 99 58 59 52 155 150 163 89 13 76 135 176 38 160 8 96 2 106 192 123 101 4 117 105 109 140 6 191 94 49 17 40 212 74 47 188 41 98 182 32 9 45 118 92 208 186 216 132 121 220 173 85 138 51 39 23 213 54 218 200 195 1 126 16 116 30 162 131 12 143 44 69 185 19 204 168 68 181 165 48 128 169 190 206 82 64 133 3 35 78 211 221 179 145 42 187 88 153 102 199 129 75 66 95 210 219 61 100 36 137 50 193 175 25 81 174 65 217 22 170 24 136 63 158 178 11 151 139 215 202 110 127 157 56 203 194 180 79 26 93 104 166 18 114 60 31 207 147 130 152 107 149 87 73 144 77 196 141 91 84 43 124 214 183 172 28 122 205 7 120 46 222 72 67 209 33 29 70 10 112 146 125 15 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.68 10 -0.15 11 0.14 12 0.14 13 0.28 14 -0.28 15 -0.15 16 -0.29 19 -0.29 2 0.14 20 -0.15 21 -0.15 22 0.14 23 -0.14 24 -0.15 25 0.14 26 -0.15 27 -0.14 28 0.14 29 -0.15 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.14 36 0.14 37 -0.15 38 -0.15 39 0.14 4 0.28 40 -0.15 41 -0.15 5 -0.14 53 0.15 57 0.4 59 0.15 6 0.14 60 0.15 67 0.15 68 0.15 69 0.15 7 -0.28 73 0.15 77 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 89 0.15 90 0.15 94 0.15 95 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 25 hydrophobe 1 28 hydrophobe 1 36 hydrophobe 1 39 hydrophobe 3 12 17 18 hydrophobe 3 2 8 9 hydrophobe 6 12 13 14 16 20 21 rings 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0330017F0000000E > <PUBCHEM_MMFF94_ENERGY> 115.7908 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.75 > <PUBCHEM_SHAPE_FINGERPRINT> 11421887 21 18201725012786966529 12013929 2 18343023306946458290 12559415 90 18341891913349331985 15061470 23 18411982468252851794 15343295 29 18410007715246579183 15424357 1 18335707143500326634 15890870 6 18410012156933892323 16728433 110 18131350848228472120 21057603 130 11384114142641710451 21792934 111 18060136579709132424 3092352 35 18186802526684180291 3991529 128 17312824879706464343 57828716 42 9871745793443925854 9663363 56 16988563511058589760 > <PUBCHEM_SHAPE_MULTIPOLES> 837.89 87.04 2.58 1.38 12.07 0.1 -0.18 26.64 -5.73 -6.32 0.3 3.67 -0.2 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1705.073 > <PUBCHEM_SHAPE_VOLUME> 485.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002890 (3-cis-Hydroxy-b,e-Caroten-3'-one)
