71197
  -OEChem-04232413113D

 32 32  0     1  0  0  0  0  0999 V2000
   -2.3002    0.4848   -0.8625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -0.3335   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.7162    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.3035   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.0937    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    1.4535    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -0.5628   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    0.4857    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.1949    0.3890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1695   -1.0233    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.3714   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.1861   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.2377    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    1.4689    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -2.0020   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.9069    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -1.6172    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -1.8749   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    2.1486    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    2.0565   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.0768   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -1.2800   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    1.0424   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -0.0140    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700    0.5411    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -1.6567    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -1.6877    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -0.4025    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -0.1953   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    0.8323   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    2.0175   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    2.0306    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71197

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
1
16
10
11
6
2
14
17
9
5
4
15
7
13
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
11 0.27
29 0.36
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001161D00000003

> <PUBCHEM_MMFF94_ENERGY>
7.1398

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008866350639977
10857977 72 17822014258810257923
124424 183 18335130965116212034
12654215 9 18341890754140438252
12932741 1 18410012130646902863
12932764 1 18410296929728158835
13764800 53 17968100781283262497
14325111 11 18410292531649583490
14390081 3 18334852805769747333
14993402 34 16487252175395951500
15219456 202 18411982472431534098
15775835 57 17313380093769982601
16945 1 18059860562606927026
17844478 74 18335713779288005283
18186145 218 18272662224584229226
20201158 50 18343582910861704566
20279233 1 18410853261157790187
20645464 45 18334290976823941299
20645477 70 17988924414257419062
20651381 32 18273494550702089236
20711983 171 17385445410048144198
20715346 28 18409731789404343331
20767249 442 17604138238817146669
21028194 46 18338518650319068568
21639500 275 17632005472407552912
22802520 49 18339365149755561597
23402539 116 17968368078404247331
23402655 69 18059849528836288093
25 1 18267584611410185109
2748010 2 17914338124338699994
3248919 1 16702304550523283255
5084963 1 18262249901103730707
6333449 129 18260545624090061735
77492 1 15985109608462555995
8030462 33 16128653050639739347

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
6.09
1.48
0.97
1.72
0.15
0.01
1.03
0.54
0.13
0.01
0.21
0.05
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.711

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$