70278160
  -OEChem-05082417403D

 22 22  0     0  0  0  0  0  0999 V2000
    4.0159   -0.0774    0.0074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    0.6905   -1.2056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -1.1910    0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -0.0042   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.0113   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.4154   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    0.7403    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    1.2256   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309    1.2047   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -1.1716    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -0.0128    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796   -1.3717   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.9906   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -1.9837    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    0.7206    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    1.7942    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    0.2761    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    1.6654   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.2580   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    2.1782   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.1433   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -2.1531    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70278160

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.16
11 0.18
18 0.36
19 0.36
2 -0.99
20 0.15
21 0.15
22 0.15
3 -0.62
4 0.41
5 0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
04305C1000000001

> <PUBCHEM_MMFF94_ENERGY>
22.6573

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18411706495546011142
12138202 97 17604410913284405767
124424 183 17531515504149694632
12897270 3 18409724062663206445
12932764 1 17967813846912183440
14325111 11 18410856594368890512
15775835 57 18260548909323409127
16945 1 18410575041913976456
17844478 74 17749686124729685465
18186145 218 18412269445594397564
200 152 18130779105754023487
20201158 50 18335698329932120582
21040471 1 18266459995677484416
23402539 116 16128370433697866665
23402655 69 18266440033134106821
23552423 10 18261675968739448950
2748010 2 18266456705711514700
29004967 10 18187090524544581824
3248919 1 18060417997542752422
369184 2 18040714757931687755
5084963 1 18262798596013093809
528886 8 18412823560177358537
63268167 104 18410854330609785432
8030462 33 17846491509178904903

> <PUBCHEM_SHAPE_MULTIPOLES>
218.28
5.27
1.39
0.85
2.58
0.14
-0.01
0.33
-0.16
-0.26
-0.02
-0.59
-0.18
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.252

> <PUBCHEM_SHAPE_VOLUME>
130.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$