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Showing structure for CHEM012164: Diisopropylnaphthalene
3023651 -OEChem-10101915203D 36 37 0 0 0 0 0 0 0999 V2000 0.3943 0.4624 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5250 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 1.8985 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 0.1162 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -1.8693 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 2.6443 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 2.6458 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 -0.6739 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 -0.6722 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 1.0968 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -1.5969 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 0.7347 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -0.6096 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.0837 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 0.8835 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -2.6571 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 2.7907 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 3.6487 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 2.1277 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 2.1237 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 3.6454 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 2.8055 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -3.2881 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -1.7672 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 -0.3411 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -0.2849 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -1.7654 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -0.3396 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -0.2819 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 2.1624 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 -2.6414 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 1.5013 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 -0.8907 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3023651 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.14 10 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.15 2 -0.14 26 0.15 3 0.14 33 0.15 34 0.15 35 0.15 36 0.15 4 0.14 7 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 3 8 9 hydrophobe 3 4 11 12 hydrophobe 6 1 2 5 6 7 10 rings 6 5 6 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 002E232300000001 > <PUBCHEM_MMFF94_ENERGY> 67.5974 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18196661695912950801 10465860 71 18268451129662579340 108231 29 18342738520201685896 10967382 1 18338797943489426407 11132069 177 18340481179874952842 11680986 33 18121218946080492459 12032990 46 18341620299643926078 12382932 28 18340200778550363107 12423570 1 10748068478999107305 12633257 1 17902554559661273635 12716301 132 17754699833133032649 13132413 78 18410295808731015476 13140716 1 18194682798748703603 13172582 1 18410568479040392058 13380535 220 18336831999513910173 14181834 199 18052521446792392452 14614273 12 18047464526539029052 14993402 34 18335706043698613702 15375462 189 18186519877951783155 15490181 7 17262723690212566808 15490181 8 17397261015340076276 15536298 74 18271246148044180208 15848700 24 18343015597205783974 16945 1 18410573946676152005 17804303 29 18411421738981982883 193761 8 17906172111097274183 20510252 161 18270396080001736368 20511035 2 18051975015172473526 20588541 1 18338516335479505895 20600515 1 18410285939492092672 20645476 183 17677347107270875038 21029758 11 18343581862705158937 21029758 27 18260276264693853654 21501502 16 18195527232131255919 22721475 48 18409731768040257157 2334 1 17762055836716627683 23402539 116 18342167848261323102 23419403 2 15973203087218733339 23463225 33 18261670385519639866 23557571 272 18343310254122700870 23559900 14 18271530802203960630 2748010 2 17976821205334253199 3071541 158 18335703879130126525 350125 39 18337398252977650905 537710 114 18335707113198068388 53812653 166 18342450426622388803 589210 1 17906733961581181322 7364860 26 18055918937685543600 81228 2 18194977252984388984 90316 7 18042950005026128720 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 5.36 2.72 1.01 0.02 1.31 0 -1.82 0 -0.05 0 0.78 0.39 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 701.868 > <PUBCHEM_SHAPE_VOLUME> 177.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012164: Diisopropylnaphthalene
