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Showing structure for LMDB00584 (Pimelylcarnitine)
53481675 -OEChem-10221922163D 46 45 0 1 0 0 0 0 0999 V2000 -1.5413 0.7699 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.7607 -1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -2.9494 -0.9694 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1939 -2.0873 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -0.8128 -0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 -0.2082 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8756 -0.0141 -0.0211 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3534 -0.3592 0.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0992 -1.5079 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 0.4656 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 -1.2914 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 1.0372 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -1.9441 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 2.7965 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 1.7344 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 2.2334 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 1.5593 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.0274 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -2.3618 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.3707 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -0.2190 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -0.6611 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -1.1927 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -2.3939 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -0.3385 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 1.3376 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.7078 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 1.1098 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4992 0.7397 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 -1.0196 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 -1.9857 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -1.7303 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 2.0082 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -2.7961 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -1.1331 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 3.5475 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 3.2992 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 3.0539 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 1.5149 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 2.2810 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 0.7316 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8355 0.3008 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 1.8473 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 1.1149 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -0.4359 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 -1.2199 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 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 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 53481675 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 23 12 141 101 45 37 88 30 169 162 165 35 164 48 160 139 76 144 6 70 58 155 120 140 85 171 132 42 74 4 159 167 112 138 82 34 56 163 152 124 61 63 106 147 121 87 156 2 113 103 92 116 98 86 104 59 153 71 90 7 143 136 99 93 27 55 173 118 135 128 137 119 109 95 47 13 134 125 28 151 110 115 69 46 44 15 5 3 84 114 79 18 16 67 22 20 89 126 105 43 68 97 111 158 94 129 80 29 60 83 133 77 50 25 161 66 11 117 8 91 21 148 96 40 24 51 54 62 123 154 14 36 72 41 64 53 157 17 57 102 9 10 52 107 146 150 122 100 130 32 108 19 39 38 31 127 131 26 33 172 166 78 75 170 65 168 145 149 49 81 142 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.5 11 0.5 12 0.5 13 -0.11 14 0.06 15 0.66 19 0.91 2 -0.57 20 0.06 21 0.66 3 -0.9 4 -0.9 46 0.5 5 -0.65 6 -0.57 7 -1.01 8 0.78 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 3 4 19 anion 3 5 6 21 anion 5 14 16 17 18 20 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 033010CB00000001 > <PUBCHEM_MMFF94_ENERGY> 40.4402 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.785 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 17968106347855933124 11458722 379 18407760335138611130 11578080 2 16734650976575898159 12011746 2 18408601461301822743 12596602 18 14692565525102871708 12633257 1 18271257100406035376 12715332 25 18341612658838720404 13402501 40 18413392029670267718 14251751 93 18113891629348150136 14251757 5 18191322640175661934 15099037 51 18410293639846110928 15163728 17 15793670259412686703 15196674 1 18338519758610599928 20600515 1 18272103724233361556 22713019 99 18340201990047722881 23402539 116 18273494572076770532 23559900 14 18338797927090902832 3004659 81 18187085070680076756 59755656 215 18339080380475417269 6138700 20 18410575067515131082 > <PUBCHEM_SHAPE_MULTIPOLES> 391.97 10.63 3.03 1.19 12.31 0.43 -0.03 1.57 0.51 -0.71 0.2 -0.4 0 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 748.46 > <PUBCHEM_SHAPE_VOLUME> 240.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00584 (Pimelylcarnitine)
