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Showing structure for CDB006154 (Cadaverine)
91753506 -OEChem-12282219353D 39 40 0 1 0 0 0 0 0999 V2000 0.4224 0.6887 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2140 1.9499 0.4376 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5202 -0.3588 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 0.3408 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 1.8144 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.3420 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 -0.6304 0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3762 -1.6998 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -1.7154 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 -2.4344 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 3.2528 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 0.1146 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -2.6403 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 0.8767 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 0.0994 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 0.8469 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 1.9204 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -0.1043 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 1.2521 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 2.4648 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 2.0628 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 0.1911 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 -0.0013 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 -1.1401 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 -1.3487 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -2.4670 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 -3.3572 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -2.7506 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 3.3251 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 4.1116 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 3.3391 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -3.2885 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -2.1311 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -3.2718 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 1.2402 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 0.2842 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 1.7716 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 0.6420 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -0.4542 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 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 12 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 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 15 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 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> 91753506 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 5 8 9 4 3 6 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 10 0.14 12 -0.28 13 0.14 14 0.14 15 -0.3 3 -0.28 38 0.15 39 0.15 6 0.14 7 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 5 1 2 3 5 6 rings 7 1 3 4 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 05780C2200000002 > <PUBCHEM_MMFF94_ENERGY> 33.0089 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.174 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18338797934851986660 104564 63 17764871290604877502 10967382 1 18411139147155474240 10980938 120 18410294722183157283 11031198 65 18334303101347812909 11471102 20 18410853223004062581 11578080 2 13120806149979417167 116883 192 17837209273061504989 12654215 9 18190449476774937293 13140716 1 18196087978576739152 13380535 21 18336836402040167075 13380535 76 18337105799342001179 13897977 150 18337953505990897155 14251717 144 18411696582661226255 14614273 12 17044293636581412128 15219456 202 18260265205648880191 15490181 7 17978793737663033746 15775835 57 18264776621652609757 16945 1 18339919410905532633 17775402 16 18339358561206988773 18186145 218 18343586265431746221 18219364 16 18265629855676821041 193761 8 17186442339521055970 20588541 1 18334017219676712085 20606313 2 18410571747742645195 20645477 70 18410851028471343111 21041028 32 18195812860462830081 21130352 189 18266172842585495734 21501502 16 18338792437589701567 21524375 3 18191018117491778658 21639500 275 18339347643816763077 21947302 44 18408318878392432491 22802520 49 18042679507954210749 2334 1 17763465418975760536 23419403 2 16169118183792701802 23559900 14 18127986398403203932 23598291 2 18059848433803919415 238 59 17975937052040867813 25 1 18408887372985063677 2748010 2 18194959639180927172 3060560 45 18340484564335530125 3071541 158 18261674749216832374 3071541 250 18268720406689855022 3286 77 18261957349802087159 350125 39 17834122222288613288 528886 8 18339641247380366320 53812653 166 18341049721933731440 63268167 104 18411985749507626210 6438718 38 17122807043354239277 7364860 26 18412545409658542938 77492 1 17632579323251423051 81228 2 17402890025295477762 8272917 22 18270975557289849851 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.8 3.18 0.89 3.34 0.39 0.08 0.02 0.43 -2.3 -0.02 0.39 0.15 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 629.481 > <PUBCHEM_SHAPE_VOLUME> 176.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB006154 (Cadaverine)
