10007
  -OEChem-05132423573D

 26 26  0     0  0  0  0  0  0999 V2000
   -4.3512    0.0006    0.5921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.0525   -0.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    0.0003    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -0.0020   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.2315    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -1.2781    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.0015   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -1.2091   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    1.2069   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -1.2084   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    1.2075   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -0.0001    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    0.8693   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.8699   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.2117    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352    1.2789    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    2.1617    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -1.3428    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049   -1.3110    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -2.1757    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.0810    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.9151   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -2.1556   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.1530   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -2.1571    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    2.1567    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  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
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.18
2 -0.99
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.15
3 0.27
4 0.14
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>
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>
0000271700000001

> <PUBCHEM_MMFF94_ENERGY>
21.1363

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18410574011200946757
11031198 65 15554454006481200148
11062470 55 15285359526499234653
12119455 92 17131833136280599357
12251169 10 18413385449316140096
12932764 1 18411127043879585950
13581323 91 18408321073025658263
14144814 61 18336262366522602936
15775835 57 18410857654962075258
16945 1 18409719673264639221
17804303 29 18265614277967782974
18175812 5 17917995018002070765
18186145 218 16271927082313526453
19422 9 17822293418762530010
200 152 14129053729391850500
20510252 161 18271530788696897745
20528008 55 18343297093815521381
20559304 39 18041286521005227756
20645464 45 17917435323744655551
20653085 51 13901899042314460571
20871998 184 18200598119639988871
22445834 79 18114456769255072114
22485316 2 13984660378006885323
23402539 116 18059850658744678109
23463225 33 18187647972745149655
23552423 10 18043531822501648173
2748010 2 18049453547879995551
369184 2 18411971468904669895
69090 78 17918270965804433375

> <PUBCHEM_SHAPE_MULTIPOLES>
243.84
6.28
1.37
0.99
1.58
0.02
0.08
0
1.47
-0.01
0.16
-0.43
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.763

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$