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Showing structure for CHEM022370: Pipazethate
22425 -OEChem-09042101343D 53 56 0 0 0 0 0 0 0999 V2000 4.0037 -2.1540 1.2097 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 1.5995 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6831 1.5453 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 2.5953 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 -0.0071 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6371 0.3301 -0.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 1.4726 -0.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3818 1.0476 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -1.3215 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7638 0.7645 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 -1.6820 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2782 -0.6065 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 0.3020 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 1.3433 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 2.5699 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 2.7825 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -0.9471 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.3480 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 -2.1178 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -0.7226 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 1.5658 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 -1.0709 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -3.3343 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 -0.6333 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -2.2821 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -3.4145 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 0.5016 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 1.5257 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 1.1420 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 2.0209 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 -1.3413 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -2.0962 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7125 0.8131 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4698 1.5387 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5772 -2.6436 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1536 -1.8062 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2181 -0.8320 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4935 -0.6002 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.5939 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 0.6212 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 2.2843 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 0.9736 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.2027 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 3.5140 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 3.0996 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 3.5418 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -0.2208 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -4.2391 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -1.4469 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -2.3341 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -4.3591 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 0.5831 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 2.4487 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 28 2 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22425 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 149 196 192 177 111 18 122 107 158 184 156 75 127 182 101 168 90 110 150 38 95 60 47 121 97 24 45 80 104 200 43 59 202 17 151 52 9 117 197 77 185 160 85 31 1 113 146 141 86 53 140 7 93 25 50 152 37 83 32 164 56 79 180 12 62 35 40 157 183 30 58 46 115 136 105 89 155 154 73 114 135 10 142 176 116 42 27 169 91 36 29 199 65 92 22 170 108 51 16 5 63 125 153 4 118 8 172 106 34 87 57 144 68 44 120 72 2 23 81 102 163 193 76 198 21 147 67 96 64 19 173 13 123 39 33 166 48 66 167 49 171 148 124 103 99 174 162 70 119 84 165 133 161 143 131 109 71 55 195 128 201 98 15 129 14 190 134 54 26 74 175 187 78 189 6 112 100 179 94 137 88 82 28 132 11 181 130 69 139 41 61 159 191 20 178 145 194 138 126 186 188 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.2 13 0.27 14 0.28 15 0.28 16 0.28 17 0.12 18 0.43 19 0.1 2 -0.56 20 0.1 21 0.78 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 3 -0.43 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.29 7 -0.62 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 4 acceptor 1 5 cation 1 7 acceptor 6 1 6 17 18 19 20 rings 6 17 19 22 23 25 26 rings 6 5 8 9 10 11 12 rings 6 7 18 20 24 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000579900000003 > <PUBCHEM_MMFF94_ENERGY> 78.8916 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.647 > <PUBCHEM_SHAPE_FINGERPRINT> 10258939 38 17822002069488006173 10835480 77 18335978659239441965 10939801 23 18341610468685377048 1100329 8 18268427005026748332 11135926 11 18412535501622587951 11578080 2 13119154559096998758 11719270 70 18411135835598538919 11963148 33 18408595964003153587 12838862 33 18270382958787190333 13402501 40 18408324398000472859 14394314 77 18343304756380738417 1454969 45 18410858758911218324 15119646 104 18409452458175755697 15131766 46 15866344899118561756 15183329 4 15430033245355843697 15274700 208 17201909539842308648 15297060 5 16774078501333372535 15483637 11 18048880994312037731 15537594 2 18060412517676095205 15927050 60 17695623343855418829 17492 89 18122905317760898963 20028762 73 18272373053437795590 20567600 70 18410011048805845867 21133410 90 17202486787182805835 21197605 99 18411139138592407138 21344244 181 17489320659308609054 21623969 137 18409732850746581703 22224240 67 18343581854241948408 22956985 138 17903071136879880690 23569917 315 18340492162851023646 3004659 81 18186798102171429169 3178227 256 18411702114246911129 4098825 35 18040712542262034301 439807 62 18334294276055098441 > <PUBCHEM_SHAPE_MULTIPOLES> 547.53 20.81 3.56 0.87 35.26 1.08 0.02 -0.09 2.77 -1.64 -0.06 -0.37 0.2 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1146.893 > <PUBCHEM_SHAPE_VOLUME> 307.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022370: Pipazethate
