70387879
  -OEChem-05092420203D

 45 45  0     0  0  0  0  0  0999 V2000
    6.7607    2.7889   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    1.0364   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -1.6351   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    2.5745    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -2.4855   -0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.7788    1.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -0.6885   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.8380    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -1.2429    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    1.3700   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.6536   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -1.4440    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    0.4813   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -0.8643   -0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.2594    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -1.4316   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    0.6920    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918   -1.2530   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.7446    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215    1.6155   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -2.3176    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.8835    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -1.0138   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -1.1124    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    1.1786    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904    1.2861   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -2.3378    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268   -0.9398    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    1.0779   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    0.9968   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.0821    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -2.4821   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    1.3356    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -2.1764   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    0.1575    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037    3.0998   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    2.4366   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    0.8600   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236    2.0142   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -2.8810   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -1.6037    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -3.0191    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    3.9676    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    2.5616    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    2.4084    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 36  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  3  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70387879

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.28
11 0.03
12 0.62
13 0.08
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.14
2 -0.36
20 0.28
21 0.28
22 0.28
3 -0.36
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
4 -0.36
5 -0.57
6 -0.73
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
043208A700000002

> <PUBCHEM_MMFF94_ENERGY>
75.4942

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17631713986284029467
10595046 47 18409446982002808306
10670039 82 18272093760763478320
10906281 52 17987802878928885549
10912923 1 18261106336413319874
11101153 10 18335986470851373980
12107183 9 17547849651371452010
12236239 1 18259700095221803622
12390115 104 17345480280224950321
12596602 18 18040150712703928410
14251732 16 18186802530066355354
14528608 73 18408886252853102846
15183329 4 18342464712659424852
15961568 22 18334860507131906596
17844677 252 18341337712814108642
21796203 349 17907039596551669307
2297311 6 17989208169940767683
23272321 79 18334575758978412190
23559900 14 18271792528388385321
245318 6 17533516757727209428
335352 9 18341603842637334895
34797466 226 18130800005275850150
5104073 3 18199742540653649786
543368 44 18408887369233675180

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
17.25
2.97
1.14
23.89
1.3
0.2
5.84
-4.1
-0.98
0.33
0.02
0.68
-2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.8

> <PUBCHEM_SHAPE_VOLUME>
245.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$