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Showing structure for CHEM005279: DECANAL PROPYLENEGLYCOL ACETAL
95397 -OEChem-09042104223D 41 41 0 1 0 0 0 0 0999 V2000 -4.4316 -0.8945 -0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 1.2070 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 -0.7820 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -0.0495 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 -0.1729 -0.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5226 -0.6369 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 0.1434 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.4081 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 0.1268 0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3160 0.3544 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 1.2570 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -0.2441 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3686 -0.3670 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 0.5389 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0829 -0.0724 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -1.8456 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -0.7351 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 1.0071 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.0769 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 -0.2268 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -0.6514 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -1.6797 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 1.1938 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.1283 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -1.4640 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9817 -0.3764 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8970 0.4019 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 0.3265 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 1.4075 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9884 2.2346 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 1.0924 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -1.2905 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -0.2407 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8549 -0.7165 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 0.4196 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -1.2224 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 0.5549 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 1.5794 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9636 0.5036 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2184 -1.1034 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 -0.0761 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 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 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95397 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 740 13 467 260 747 16 618 100 505 721 736 15 603 6 223 142 47 773 737 649 71 257 101 720 7 425 161 758 2 318 553 690 366 579 503 125 226 786 3 262 793 18 141 246 573 561 152 70 95 683 672 145 12 695 158 803 465 202 24 607 515 237 112 4 800 130 764 576 57 85 575 508 435 367 686 406 62 291 728 286 569 25 275 93 308 184 676 111 593 755 645 749 14 722 43 554 637 195 192 201 162 617 634 511 277 519 546 170 486 584 768 570 212 605 756 431 481 58 302 355 531 39 21 516 528 771 210 266 797 429 251 52 774 68 169 540 779 186 600 194 198 717 473 250 658 696 160 447 377 619 477 507 244 97 274 219 402 134 353 332 356 652 241 42 766 534 385 674 417 295 175 84 475 329 346 379 322 646 479 384 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.56 11 0.28 2 -0.56 5 0.56 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 5 1 2 5 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000174A500000001 > <PUBCHEM_MMFF94_ENERGY> 10.8589 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.338 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18259703402699698620 10968037 39 10231755591634430981 11315181 36 11025800886007221255 12091667 2 17988640809124433839 12714333 28 15410896262701211534 13073987 5 18336266725962069642 13288520 33 10953460730539812863 13533116 47 16486695763000362278 13964095 4 10735882755306896939 1420 363 14707208803776311758 14251752 14 12391520749930194746 14251764 18 18259704519222410078 14251764 46 18410573989446437926 14729087 3 16558750096302998336 14933364 13 18202283611130797312 15048467 5 16845292735054233474 15501527 16 17989488515483322439 15716309 27 16081088190612475194 17834072 8 10303813172565845987 17834076 25 18410573990010855910 18006028 8 12324240572707062734 20281389 69 18413668015884736352 20621476 8 14764354821218698328 20645477 56 17847058870522629901 21130983 4 17989488541701584080 220451 1 17561079207479198222 22224240 67 15791449349267375584 23035841 295 16298385764774080514 23402539 116 17346873464098460468 23521765 1 18413670219112976446 23536379 177 18342455929061005234 23559900 14 7853273308029908007 246663 6 15213022643733700160 29717793 49 11671784888607088280 300161 21 12751238086395983316 328311 84 18186804652355102146 33532 11 16081360831569452514 3545911 37 18201720652355339326 42788 4 18412260645301041772 57583515 80 12175903259806122766 59682541 35 18410015476742970667 59755656 520 18335977644962859254 8209 1 18409728465458332950 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 21.51 0.96 0.83 24.71 0.15 0.07 1.84 5.57 -0.83 0.02 -0.48 -0.01 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 557.156 > <PUBCHEM_SHAPE_VOLUME> 186.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005279: DECANAL PROPYLENEGLYCOL ACETAL
