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Showing structure for CHEM045973: AM-2233
10226340 -OEChem-10101916473D 49 52 0 1 0 0 0 0 0999 V2000 2.4563 1.2377 -2.7112 I 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -1.8086 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 1.5653 0.7307 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9709 -0.6418 0.7742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 0.8449 0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8833 1.8343 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 2.6522 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 0.0847 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 2.3090 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 3.3261 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 0.6697 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -1.9342 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.1222 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 -2.2449 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 -1.0922 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 -2.8450 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 -3.5266 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -0.9176 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -4.1101 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -4.4479 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 0.3728 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 1.3802 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 0.4837 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 2.5615 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 1.6650 1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 2.7039 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 0.1259 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 1.3145 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 2.5134 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 1.9970 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 3.4049 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -0.6489 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.7702 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 2.8574 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1250 1.6196 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 4.0976 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 3.8332 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 -0.1561 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 1.2181 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6095 0.2579 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 0.8858 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -2.5914 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -3.8124 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -4.8408 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 -5.4379 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -0.3207 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 3.3856 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 1.7759 2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 3.6237 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10226340 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 153 82 33 196 143 167 110 163 146 193 133 148 32 88 179 174 187 55 177 91 175 169 138 144 152 192 168 80 63 131 189 78 156 26 182 47 73 115 126 165 79 103 65 176 42 157 129 164 183 145 62 195 36 23 188 76 13 149 45 85 140 114 72 134 141 173 46 4 162 81 127 128 69 150 74 56 139 112 109 9 118 39 155 135 104 180 197 132 172 147 159 97 101 34 90 60 70 3 37 136 166 107 117 52 29 158 130 119 108 96 190 185 27 102 14 170 181 171 106 93 92 191 50 41 48 40 122 75 43 16 7 105 142 120 22 77 89 21 160 151 5 178 61 30 124 28 19 99 24 111 38 95 71 121 184 51 161 6 54 12 137 98 57 116 53 84 87 11 49 17 123 64 58 44 186 94 154 25 86 68 31 194 66 10 35 67 113 20 125 2 59 100 8 15 83 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.08 11 0.27 12 -0.15 13 -0.3 15 -0.09 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.81 4 0.05 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 8 0.26 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 12 13 14 15 rings 6 12 14 16 17 19 20 rings 6 21 22 23 24 25 26 rings 6 3 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 009C0AA400000001 > <PUBCHEM_MMFF94_ENERGY> 58.4783 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.689 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18118385461961771971 10165383 225 17980802360612434960 10670039 82 17977113680292369796 10871710 139 17685516624445978892 11115154 58 17198807890729499791 11578080 2 18128553715794552396 11582403 64 18114734941575980171 11833330 49 17834107928706270835 12035758 1 18193256517935798762 12107183 9 18337091395013136786 12160290 23 18123213425787484579 12173636 292 18411701023457073967 12403259 415 18337678511740294585 12788726 201 17901953272355058678 13034934 17 18335992995438992193 13140716 1 18411984646012722538 13965767 371 18114449090328358692 14294032 229 18266470965145446753 14955137 171 17831289502611222370 15961568 22 17115225326866462100 16988056 13 17400631628475862157 17876694 64 17681262584225327126 1979834 28 18189631462137525581 20567600 299 17762330323454513380 20600515 1 17263010658737772974 21033648 29 18338227172749258208 21304303 282 17982694680153413246 21641784 216 17977391860263766783 22149856 69 18265636325005734921 23227448 37 18339359785352146669 23557571 272 17914070942923473276 23558518 356 18263080067059639786 23559900 14 17902234412645937213 238918 7 17609753341442045020 350125 39 18340219530726224026 376196 1 18189610536966623793 469060 322 17832442151484467003 5252454 2 18268171870952582296 57527585 21 16127266665414752760 621550 34 18264780865866301337 6287921 2 18118979000925287605 633830 44 17560254509122736753 7399639 24 18335707088161656673 7808743 9 18265338498445137680 9862522 239 18260541242970517461 > <PUBCHEM_SHAPE_MULTIPOLES> 531.17 9.17 5.33 1.71 0.09 4.72 0.66 -10.12 -2.52 -3.93 1.92 1.27 -1.05 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 1135.847 > <PUBCHEM_SHAPE_VOLUME> 300.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045973: AM-2233
