121850
  -OEChem-04192423443D

 33 35  0     1  0  0  0  0  0999 V2000
   -0.3031    0.7157   -0.0384 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3080   -0.5598    1.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.3539   -1.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.4765    0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0218   -0.7244    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.4971    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -0.7855   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    1.0826    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    2.7219   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    0.2772    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    0.7054    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -1.8893   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -1.1818    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -0.6027   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477   -0.3994   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -1.6875   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    1.7536    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -1.2868   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -1.1484    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    0.9013    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    2.1408    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    3.3907   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    3.2875   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    2.4668   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326    1.6959    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -2.8851   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -0.7158    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -0.8960    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -2.2718    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -1.3962   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -0.0770   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -0.2628   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -2.5348   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121850

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.81
10 0.44
11 -0.15
12 -0.15
13 0.37
14 0.25
15 -0.15
16 -0.15
2 -0.82
25 0.15
26 0.15
27 0.4
3 -0.7
32 0.15
33 0.15
4 0.41
5 0.41
6 -0.14
7 -0.14
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 donor
3 2 3 10 cation
5 1 4 5 6 7 rings
5 2 3 10 13 14 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001DBFA00000001

> <PUBCHEM_MMFF94_ENERGY>
49.5165

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410290345806654956
11543360 7 16081383967719641534
11769659 78 18272930483893640784
11806522 49 18413669123426791594
12032990 46 18410859824189558882
12236239 1 17632579375023178027
13296908 3 18336546027722108731
13583140 156 14763487224491774002
13705890 14 18333731321015425472
13862211 1 18411416181874985754
14251717 144 18411417328008443342
14252887 29 17917999352019958046
14289901 80 14692569935469814495
14576447 43 18343577469064586598
14787075 74 17559947900145252600
15196674 1 18412546479121074530
15375462 189 17846779632796677539
15477762 27 18410574015247948708
15757776 16 18408881807087347202
15848700 24 18410289199250853500
16945 1 18411706516788752056
17357779 13 18187350022268864293
18186145 218 17603305929636224689
19433438 38 17967245386716363295
200 152 18201714064054757831
20281475 54 18339929195199781074
20645477 70 18262513818512435637
20671657 53 18408889524906227173
21267235 1 18341903978250108918
21501925 9 18412258415901843890
221490 88 18190748724389999091
2255824 54 18269840980948137316
22646028 28 18201718448979198151
23402539 116 18338232661753852778
23402655 69 18341047432552697325
23559900 14 18336541706884808416
2748010 2 18267296535163952492
2871803 45 18335136458026117998
5104073 3 18343019943691582674
7364860 26 18268431411426109536
76465 3 18190172387461515610
83771 10 18343019973587430849
8809292 202 18187653556287420635
9709674 26 18189055463941252603

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
8.31
2.03
0.86
4.34
0.74
0.05
-3.81
0.57
-1.3
0.22
0.69
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.941

> <PUBCHEM_SHAPE_VOLUME>
173

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$