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Showing structure for CHEM064688: 3-Octylpentane-2,4-dione
83225 -OEChem-09222616413D 39 38 0 0 0 0 0 0 0999 V2000 2.3946 1.7992 1.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 -0.6934 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -0.6255 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -0.0068 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 0.1202 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -0.7381 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 -0.5183 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -0.1113 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 0.2094 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 -0.3708 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 1.3563 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -0.9385 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4450 0.3654 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 2.2453 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -2.0932 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.6010 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -1.6791 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 1.0525 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 -0.0523 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.1139 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 1.1690 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -0.7295 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -1.7924 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -1.5725 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -0.4925 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -0.1419 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 0.1704 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 1.2691 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 -1.4252 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1837 -0.3445 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3465 -0.0916 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 0.3288 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4196 1.4156 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 2.2664 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 3.2629 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 1.8714 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -2.8128 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -2.5927 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.7214 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83225 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 531 339 569 477 285 42 181 276 489 651 25 649 152 271 126 4 652 329 319 72 197 142 655 432 75 239 9 177 19 80 558 325 8 280 2 236 610 263 121 414 376 148 539 661 139 255 118 478 62 3 209 103 182 50 81 178 61 10 618 53 297 11 521 131 147 20 7 154 52 498 36 377 189 415 613 343 35 512 33 67 204 665 585 31 546 227 60 92 191 423 78 108 599 168 695 82 437 301 460 545 18 97 157 246 150 262 347 630 89 386 45 199 74 153 568 141 44 149 30 224 467 337 56 24 110 485 146 293 196 480 88 253 15 16 556 331 107 68 252 412 484 202 382 91 418 264 292 346 138 225 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.57 11 0.45 12 0.45 14 0.06 15 0.06 2 -0.57 8 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0001451900000001 > <PUBCHEM_MMFF94_ENERGY> 8.0942 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11287383 113 18408606989668660979 12616971 3 18131343120874976807 13081056 2 18187363229630662301 13167372 99 18201162053589216377 13533116 47 18343303652141041539 14123238 8 9439402432830097035 14170010 4 18412825794378068720 1420 363 17894635846985088395 14251718 22 10447923971754908951 15242439 84 18114186324107844275 17834072 33 18130786798293541143 17834076 25 15068624872922624803 17844677 252 18113622270527260621 19433438 28 17822005398577641125 20281389 69 18113618976730462621 20645477 70 18409732859004473270 212847 35 18412826910326007617 23081809 10 18202847673823535789 23402539 116 18341888598610200895 23557571 272 16805885087849381255 23559900 14 18261115209251088074 29717793 49 18201722825693174423 42788 4 18408041810848609615 5104073 3 18335985375966744147 522135 26 18412266146737468500 5374978 207 18413105073940877553 6025842 7 18412268358946352118 633830 44 18040991882159619267 90127 26 17822015302724960561 9999458 23 18259987071967393590 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 15.85 1.74 0.87 30.63 0.58 -0.05 -0.71 0.35 -3.56 0.27 -0.74 0.08 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 549.605 > <PUBCHEM_SHAPE_VOLUME> 187.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM064688: 3-Octylpentane-2,4-dione
