6541742
  -OEChem-04182405513D

 21 21  0     1  0  0  0  0  0999 V2000
   -1.0827   -2.0372    0.2656 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -0.0423   -0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    1.3652    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    0.5058    0.5846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -0.3020    0.5386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6407   -0.1443   -0.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6591   -1.6321    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    0.1774   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.4882   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    1.6212   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.2310    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    0.0527   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -2.2212   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -1.8610    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    0.4561    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -0.4446   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242    0.0856   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.7595    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    2.3092   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    1.9104   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    0.3608   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6541742

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
15 0.36
2 -0.65
21 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
7 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0063D1AE00000001

> <PUBCHEM_MMFF94_ENERGY>
9.1876

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192143807219549967
12716758 59 18410855498788343770
12897270 3 18343579625269868893
12932741 1 18201446938284208300
12932764 1 18337398235217513674
14128692 85 11311769626574656267
14325111 11 18408603660319796829
14390081 3 18411131424989145669
15775835 57 18338519629883030413
16945 1 18190179168729338659
19973954 147 18265617778112908644
20653085 51 18261403259833343357
21028194 46 18408606954791782431
21040471 1 18335420175002020523
23235685 24 18260267421588462261
23552423 10 18190467258240560686
25 1 18267309724865892277
2748010 2 18198912589694063502
305870 269 18042955485298597923
5084963 1 18267881646863635018
81228 2 18048036569149388123

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.07
1.88
0.83
0.12
0.69
0
-2.15
0.73
-0.64
-0.15
0.11
-0.07
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.968

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$