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Showing structure for CHEM016937: Zafirlukast
5717 -OEChem-03112017233D 74 78 0 0 0 0 0 0 0999 V2000 -6.2835 0.0835 0.9270 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 -2.7104 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -1.7040 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 3.7996 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -0.8624 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.1425 2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 0.7334 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 4.4508 0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -0.5454 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 0.5972 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -3.9208 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -4.0288 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -5.1018 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 -4.4570 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 -5.1730 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -1.6486 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 2.3297 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 2.9625 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 3.2851 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 0.7383 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 2.3418 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 1.0316 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 4.2656 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 3.0064 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 1.7120 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.7533 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 5.6990 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.5122 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.4366 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 1.9541 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 0.6375 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -0.1214 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 0.0561 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 -1.6165 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 -1.9857 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 4.5020 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 -2.5969 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -3.3351 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 -0.9611 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 -3.9463 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -4.3155 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -4.0192 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3886 -3.0915 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -4.8057 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -6.0262 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 -4.9857 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 -5.1003 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 -3.5788 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 -4.6665 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -6.2110 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.5590 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 3.0728 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -0.6973 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.3235 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 5.0721 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 3.7600 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 1.4769 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 6.4527 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 6.0256 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 5.5294 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -0.1759 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 2.5287 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.1511 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 1.2478 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 4.0377 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 4.6354 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 5.5039 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 -2.3418 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3464 -3.6418 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 -0.3780 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3179 -1.4417 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3067 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 -4.7100 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -5.3664 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 28 1 0 0 0 0 4 36 1 0 0 0 0 5 33 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 63 1 0 0 0 0 34 35 1 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 40 1 0 0 0 0 37 68 1 0 0 0 0 38 41 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5717 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 38 106 220 54 127 177 207 199 19 217 30 37 120 183 196 229 39 121 62 203 40 221 14 146 116 34 143 48 71 75 228 124 166 209 227 206 164 142 113 180 137 161 223 13 82 205 93 181 21 141 86 94 152 73 78 179 28 210 123 156 107 122 36 108 200 47 67 85 15 74 194 101 173 208 140 214 20 160 57 68 33 178 138 9 83 186 79 147 25 159 126 92 176 215 158 185 128 171 198 155 65 104 189 50 59 187 174 29 60 226 149 64 72 193 81 167 24 211 165 109 45 103 168 76 212 55 1 132 216 182 77 26 188 22 170 70 49 58 129 169 139 197 224 51 184 61 154 119 114 213 42 43 56 63 157 219 222 163 131 66 8 204 12 46 102 133 52 27 225 35 100 118 111 91 5 17 218 201 150 136 148 192 11 144 31 80 172 97 6 190 84 162 195 110 125 112 153 44 23 145 2 202 87 134 98 105 117 41 69 175 151 99 89 53 95 90 135 130 16 32 191 4 18 7 88 96 10 115 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 49 1 1.45 10 -0.79 11 0.28 16 0.78 18 -0.18 19 -0.15 2 -0.43 20 0.12 21 0.32 22 -0.15 23 -0.3 24 -0.15 25 -0.15 26 -0.14 27 0.26 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.09 32 -0.15 33 0.72 34 -0.01 35 -0.14 36 0.28 37 -0.15 38 -0.15 39 0.14 4 -0.36 40 -0.15 41 -0.15 5 -0.57 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 61 0.15 62 0.15 63 0.15 64 0.42 68 0.15 69 0.15 7 -0.65 73 0.15 74 0.15 8 0.05 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 11 12 13 14 15 rings 5 8 17 18 19 23 rings 6 17 19 20 22 24 25 rings 6 26 28 29 30 31 32 rings 6 34 35 37 38 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0000165500000003 > <PUBCHEM_MMFF94_ENERGY> 102.0327 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.084 > <PUBCHEM_SHAPE_FINGERPRINT> 11399510 152 18060124462541157496 11409948 41 18125423440824911103 117089 54 18337675205264530894 12645989 146 18338238159011785582 13782708 43 18412823556014487174 15183329 4 14780644167731353957 15448158 6 18410293606098426062 15448158 91 18334010592847993066 18393751 57 17838038657491667400 19611394 137 18267584602694332622 20156587 161 17557961099835596967 21130935 74 18338525261228688531 21867126 195 18268425747056031118 32027 91 18409167710360060407 3504750 166 18341895148298189877 3886686 26 18267870471475470769 4756088 132 18337096878806795002 50009960 94 18042379427284805578 57816373 69 18410012139015187402 636783 161 18270667779929053999 6441014 3 18122340186560658058 86090 222 17749105604175800898 9555976 147 17632312163748824971 9831232 110 18408886264999468172 9980921 52 18129642206331071647 > <PUBCHEM_SHAPE_MULTIPOLES> 797.45 22.88 9.1 1.68 13.05 2.8 0.04 36.26 3.64 -15.82 -0.48 1.03 -0.47 3.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1723.315 > <PUBCHEM_SHAPE_VOLUME> 440.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016937: Zafirlukast
