44242684
  -OEChem-10101914553D

 37 37  0     0  0  0  0  0  0999 V2000
   -0.8228    2.5718   -0.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.0601    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -0.2036    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   -0.1724    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.8893   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -0.4542   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -0.1345    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.8479   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -1.0998   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.8359   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -1.2853    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    1.4689   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    1.8468    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -1.6965   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -1.1123    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.5876    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.5716    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -1.1544    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.9237   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -0.6269   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975   -1.1131   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.8832    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -0.3914    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.6029   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    0.1243   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -2.1308    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -1.0013   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    1.3193   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.5664   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -0.7420    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -2.2050    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    2.7002   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    2.2360    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.4184    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.8354   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -2.3895    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -2.2004   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44242684

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
39
25
19
13
41
33
34
27
4
24
35
30
21
42
36
37
32
38
2
29
22
14
40
9
5
26
28
15
3
23
11
18
20
8
6
7
10
12
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
12 0.36
2 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
4 3 6 10 11 hydrophobe
6 2 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
02A316FC00000001

> <PUBCHEM_MMFF94_ENERGY>
23.8804

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.422

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18412261735716495104
11578080 2 17773005683991908225
11769659 78 17917704755802139471
12932764 1 18343871013141868364
13024252 1 17386013806373511635
13296908 3 18187082879645258635
13764800 53 7925332074277006606
14115302 16 17346602945683658890
14250199 8 18334580157093430276
14993402 34 18200598119792443269
15775835 57 18201444726428973744
16945 1 18189623923804815029
18186145 218 17458617913319336207
19422 9 18273500099816017275
200 152 18113897147911977906
20361792 2 18411973685165979399
20645477 70 18409722980490203719
20671657 53 18114176394201406610
207724 885 18341331201564215831
21501502 16 18410299073196446952
21524375 3 17612590016853842357
23419403 2 13784145736478659633
23463225 33 18202285792378364166
23526113 38 17822562936555602457
23598291 2 18201167585084606492
2748010 2 18334847286784693132
45790113 50 18187661175332056324
58051976 100 18270403780487740191
7364860 26 18343582975803172208
77492 1 18059862808695487787
8030462 33 17895194355462277714

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
6.07
1.98
1.18
1.8
1.04
0.04
-2.49
-0.1
1.15
-0.36
-0.62
-0.17
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.786

> <PUBCHEM_SHAPE_VOLUME>
168.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$