436156
  -OEChem-05122420413D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.9952   -1.3892    0.0875 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -0.2496   -0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    0.1603   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4693   -0.5531   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.1577    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -0.1651   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    1.0839   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.4577    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    1.0477    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.2350    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    1.2437   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -1.6402   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -0.3070   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    0.4742    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.2073    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.0234    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.0329   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    1.9881   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.3068   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    0.0650    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.5381    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    1.9183    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -0.5497    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  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  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
436156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
18
14
19
9
17
8
16
12
11
4
23
22
6
10
5
20
13
3
15
21
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 -0.11
17 0.36
18 0.15
2 -0.9
22 0.15
23 0.15
3 0.27
4 0.18
6 -0.14
7 -0.15
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 donor
5 1 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0006A7BC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.3329

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412824715993026889
11031198 65 17060345101892298404
11062470 55 11963389652210235895
124424 183 17632293441522338942
12932764 1 17603577526156506084
13024252 1 15068339012831569885
14325111 11 18413390916967744030
15775835 57 18040715831568133753
190213 19 17749390364575528342
20645464 45 18131357397072007215
20653085 51 15482664689307203291
20871998 184 18270126828491835799
23235685 24 18273211971860897661
23402539 116 18413100672269117455
3248919 1 18408595963954797294
369184 2 17240479191720000101
5084963 1 17703506692023491007
75552 356 18261395580706059695

> <PUBCHEM_SHAPE_MULTIPOLES>
204.66
5.94
1.15
0.97
3.51
0.05
-0.22
-0.72
-0.54
-0.85
0.03
0.34
0.09
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
392.267

> <PUBCHEM_SHAPE_VOLUME>
127.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$