2761171
  -OEChem-05112411273D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5685   -2.0692   -0.3566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.3058   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    0.3920    0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -0.7939    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.0008    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.6187    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.1505    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -1.4354   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    1.4966   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    2.0216   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.4500    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -1.5682    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.1377    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.6680    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.6770   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.9958   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -2.1278   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    2.1405   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    3.0645   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    1.3631    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    0.0379    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2761171

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
16
24
14
21
11
7
18
19
4
6
13
22
17
9
5
20
8
2
23
15
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.38
10 0.16
11 0.35
14 0.15
18 0.15
19 0.15
2 -0.62
20 0.37
21 0.37
3 -0.8
4 0.14
5 0.17
6 -0.15
7 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
6 2 5 6 7 9 10 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>
4

> <PUBCHEM_CONFORMER_ID>
002A21D300000001

> <PUBCHEM_MMFF94_ENERGY>
28.9017

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409721872493824632
11206711 2 18113900442235965517
11769659 78 18272086080480919975
12716758 59 18046909277461754984
12932764 1 18201727214959904978
14128692 85 18340492265259325249
15477762 27 18267019638580343751
16945 1 18337120080086881928
19973954 147 18266743485189224128
20201158 50 18261672674600078107
20645477 70 18119523487004681247
20711985 344 17897441701025663753
20871998 184 18271526386149359759
20871998 22 18410865360181013259
21501502 16 18338240336886693538
23552423 10 18042415642369566150
23559900 14 17619627978842859542
2748010 2 18337390422661303278
81228 2 18188211987813913913

> <PUBCHEM_SHAPE_MULTIPOLES>
220.26
4.8
2.11
0.74
0.03
0.16
-0.02
-2.74
-0.11
0.1
-0.39
-0.16
-0.1
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.978

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$