60210725
  -OEChem-04252405033D

 26 26  0     1  0  0  0  0  0999 V2000
    1.2723    2.0694    0.9940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.0748    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -0.3599   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.3156    0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8156   -1.8916   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    0.1336   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    0.1344    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.0581   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -0.9556    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    0.8916   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -1.1222    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.1986   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.1097    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -2.2891    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -2.2036   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.3813   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    1.2193   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -0.1225   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -0.3275   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.4877   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    0.9311    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    1.9023   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -1.6817    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    1.6065   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -1.9710    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.3292   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210725

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 -0.15
11 -0.15
12 -0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.27
4 0.43
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
1 2 donor
3 3 5 6 hydrophobe
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0396BE2500000001

> <PUBCHEM_MMFF94_ENERGY>
27.8991

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17418370303264643856
10465860 250 18337657638779140792
12326174 3 17775287192162353240
12423570 1 9067496176277232248
12524768 44 18263354953487199385
12716758 59 18187360983199093083
12897270 3 18114476633410101382
12932764 1 18341054098669040119
15219456 202 18339353192550895897
15775835 57 18343300374880716775
16945 1 18342463650916266347
20201158 50 18412260627414550635
20279233 1 18412539916479682931
20361792 2 17489032552295334828
20645476 183 16443055115311144603
20653085 51 17023479529422368317
20711985 344 17341275683098324388
21061003 4 18130796658937046712
22445834 79 14045749179357925135
22802520 49 18334577932231630209
23402539 116 17895180104417904926
23552423 10 17676770885799658019
23559900 14 18264197025287079746
2748010 2 17976826715545153019
29004967 10 17988926656324941834
3248919 1 17968099711393066751
369184 2 17847059952548569563
5084963 1 17894346653292659773
81228 2 17627805119062356176

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
4.69
1.68
1.18
0.89
0.2
0.28
-0.73
0.58
-0.53
-0.34
-0.28
0.18
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.933

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$