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Showing structure for CHEM011115: Oxirane, 2,2'- 1,4-butanediylbis(oxymethylene) b
17046 -OEChem-09292103193D 32 33 0 1 0 0 0 0 0999 V2000 6.5365 0.3767 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -0.4096 -0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -0.1655 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 0.1872 0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -0.1647 0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4275 0.1875 0.2857 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9475 -0.8254 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 0.7484 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 0.6740 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 -0.6509 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -0.3642 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 0.3848 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 0.5919 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 -0.5702 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 -0.6305 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6152 0.7271 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -0.7505 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 -1.7426 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5169 1.6712 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 0.6021 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 1.3029 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 1.3280 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -1.3486 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -1.2335 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -1.0291 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -1.0157 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.0695 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 1.0159 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 1.2414 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 1.2167 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -1.2426 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 -1.1713 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17046 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 95 177 171 138 3 153 97 25 100 196 43 154 38 72 74 169 59 131 179 102 137 200 118 14 120 111 174 162 53 32 51 45 87 64 9 83 13 170 126 194 55 30 191 67 65 175 16 85 119 49 216 217 164 136 214 148 98 34 182 12 210 90 41 82 40 199 31 134 150 163 60 152 94 77 135 128 122 161 116 127 80 44 21 206 48 99 96 106 151 70 50 183 145 147 123 188 192 193 133 110 213 190 57 186 141 140 184 155 139 130 17 26 89 176 29 160 114 5 37 68 211 36 173 207 39 88 172 108 187 81 117 63 157 180 218 84 22 202 129 58 104 61 107 73 10 144 76 142 146 69 93 7 185 189 46 209 52 6 201 71 168 33 178 66 124 105 132 4 75 47 125 115 24 56 156 219 112 92 91 208 204 143 165 101 62 11 20 149 205 27 19 212 113 203 35 215 121 195 54 86 166 109 2 8 103 42 159 167 78 198 28 197 79 15 18 158 23 181 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.3 10 0.38 13 0.28 14 0.28 15 0.1 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.3 20 0.1 3 -0.56 4 -0.56 5 -0.05 6 -0.05 7 -0.05 8 -0.05 9 0.38 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000429600000001 > <PUBCHEM_MMFF94_ENERGY> 20.5046 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 10881400937605281826 12091667 2 17531248370612085011 12714333 28 16298387963607457848 13533116 47 18340765936692474906 13964095 4 18186802465319585893 1420 363 10592045773320829937 14251752 14 18114457885856722597 14251764 18 15051729798904195626 14251764 46 18411135839888224987 14729087 3 17095235925883187621 15048467 5 15574713599118207813 15242439 84 18409166631763840225 15716309 27 12823294606924253989 17834072 8 18409730668322888066 17834076 25 16370443358337261139 19489759 90 15698004028996667587 20281389 69 16370437852115601301 20621476 66 15068341194543100333 20621476 8 18342461392164577161 20735858 18 11959731556151272964 20767249 13 15985105218995332721 20767249 213 14634589376091389601 21130983 4 13767931217213405742 220451 1 15719389546703628121 22224240 67 10665230358757343801 23035841 295 14836121074829597295 23218964 4 18334574642001818874 23402539 116 18413102888166299823 23521765 1 18341895194640652753 23559900 14 18200869685841914953 29717793 49 18131356306408945772 3014965 18 18337106757594728062 33532 11 14333140633356089380 42788 4 18411981368909866737 4463277 17 16805323301225259884 57583515 80 17203892955480741163 59755656 215 18409731729502057430 8209 1 18410573989456980944 > <PUBCHEM_SHAPE_MULTIPOLES> 264.64 19.8 0.85 0.81 0.04 0.01 -0.13 0.19 -4.87 -0.05 -0.05 0.05 0 0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 502.527 > <PUBCHEM_SHAPE_VOLUME> 164.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011115: Oxirane, 2,2'- 1,4-butanediylbis(oxymethylene) b
