644401
  -OEChem-05102418003D

 32 32  0     0  0  0  0  0  0999 V2000
    0.4769   -2.3270   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    2.3589    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.0166   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.1699    0.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.2278   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.0990    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -2.3896   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    2.4613    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -3.7211   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -2.1658    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    3.8050    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    2.2549   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -1.1425   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    1.1217    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.0422    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.0734    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -1.6097   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.6958    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -3.1877   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    3.1929    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -3.7664   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -4.5618   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -3.8656   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -1.1832    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -2.2246    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -2.9194    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    3.8817    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    4.6363    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    3.9372    1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.2650   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    2.3474   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.9975   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  3  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
11
24
27
20
23
39
5
34
8
41
35
29
42
6
44
36
37
30
4
13
16
31
12
26
25
43
14
18
15
7
40
17
22
38
19
10
28
9
45
33
21
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.87
13 0.72
14 0.72
15 0.69
16 0.48
19 0.4
2 -0.87
20 0.4
3 -0.62
4 -0.62
5 -0.62
6 -0.56
7 0.37
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 6 acceptor
3 7 9 10 hydrophobe
3 8 11 12 hydrophobe
4 1 3 5 13 cation
4 2 3 4 14 cation
6 3 4 5 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0009D53100000001

> <PUBCHEM_MMFF94_ENERGY>
34.5788

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18338517413616517447
12500047 106 17762903560276984948
12532896 13 17908705377324213389
12592029 89 18264775535342395289
12644460 14 18336840748831550467
13140716 1 18192989537618968266
13955234 65 18411423934069078211
14022349 108 18409442609388263920
15042514 8 16895957436351737450
19591789 44 17978238479774701235
20645476 183 17538575700271956100
20645477 70 18335411384095580679
20671657 1 18413392059603046455
212916 134 17840289339991123353
21426921 1 17403180296692959662
21665056 4 17832987522215242804
23419403 2 17751891706204905836
23557571 272 17620752782667242118
2748010 2 17979334392182557186
3071541 12 18411704274958196337
3071541 158 18189611640535880949
3071541 250 18338806589358846207
3071541 37 18335423516945493397
3091708 16 9327234654062268115
43471831 8 18120370123330813067
458136 41 18192450742904751033
621550 5 17414434983619372154
7364860 26 18411419518188420228
81228 2 17473262076487053267
81539 233 18188205532699211349

> <PUBCHEM_SHAPE_MULTIPOLES>
299.39
5.36
4.91
0.88
7.28
0.65
0
-0.71
-0.02
-7.1
0.01
-0.72
0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.444

> <PUBCHEM_SHAPE_VOLUME>
166.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$