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Showing structure for CHEM043708: benzoctamine
28425 -OEChem-10221910503D 38 41 0 0 0 0 0 0 0999 V2000 -2.1574 2.4045 -0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 0.8788 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7467 -1.4151 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 0.8258 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -0.5249 -2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.3589 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 0.6361 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -1.5828 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7331 -0.5964 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 2.2152 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -0.3778 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 1.4702 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 -2.8008 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -0.9827 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -1.6045 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 1.0799 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -2.8053 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -0.1355 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 3.6741 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.3739 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 1.6533 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 0.9100 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -1.0355 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -0.3251 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 3.0367 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 2.2484 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 0.5218 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 2.4152 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -3.7343 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -1.9244 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 2.4128 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -1.6286 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 1.7263 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -3.7478 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -0.4201 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 3.7681 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 4.5279 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 3.7114 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 1 31 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 28425 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.9 10 0.27 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 0.29 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 6 -0.14 7 -0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 6 8 11 13 15 17 rings 6 7 9 12 14 16 18 rings 8 2 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00006F0900000001 > <PUBCHEM_MMFF94_ENERGY> 74.7369 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.393 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18193833747790205194 10948715 1 18127117576860909516 11578080 2 17170094078984589861 12011746 2 18342462551341413094 12251169 10 18057048119111002474 12423570 1 13845268588562211894 12633257 1 18201170879023933898 12716301 132 18192734274748530450 13132413 78 17764034957488141577 13134695 92 17904753733013976063 13140716 1 18265055923428850203 13464514 151 17552078394308199432 13965767 371 17983050849323133027 14223421 5 18340766048202712712 14787075 74 18200862973346685513 14790565 3 17111290174518692689 14817 1 13455024333758286822 14955137 171 17254854477219280592 15295992 7 18058151852902484352 15852999 172 17680998387939237285 15906896 17 18270663316676499124 16945 1 18411421751819464022 17980427 23 17413881160750561883 17980427 26 17546429095027395917 1813 80 17386284427936515638 19049666 15 18269841917366987362 19930374 2 18342463659596034107 20361792 2 16661476484239312802 20388701 513 18410584997648259587 20511035 2 18272081652780990716 20559304 39 17615987924537675835 21421861 104 16896258693995884267 21524375 3 17912625931015255868 23388829 49 17121976297626029943 23402539 116 18342729763444033047 23419403 2 17034400153829518789 23493267 7 18338796702808257224 25 1 17911790276508400292 25222932 49 15585489994825529569 2748010 2 18198075685024748718 298252 57 16986000437785334620 427121 178 17903086533936340017 4340502 62 18049722911086659777 598444 67 18341621352132420646 81228 2 18186514414795411221 84936 182 17330834617428123545 90316 7 18266180711107649995 9981440 41 17267166611096024208 > <PUBCHEM_SHAPE_MULTIPOLES> 386.03 4.69 3.41 1.5 2.9 1.96 -0.76 0.06 2.49 -3.87 0.34 0.14 -0.18 0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 863.128 > <PUBCHEM_SHAPE_VOLUME> 200.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043708: benzoctamine
