3032471
  -OEChem-04232409543D

 23 23  0     0  0  0  0  0  0999 V2000
    0.0653   -3.2255   -0.4390 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    1.3648    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.7600   -0.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    1.2220   -0.3581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -0.9387   -0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    1.0087   -0.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.1864    0.3529 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7458    1.3465    1.3368 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.3490    0.8324    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    0.5828   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    1.9357    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.4504   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    0.4034   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -3.5080    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.1999    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    0.2075   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    2.3687    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    2.5760   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.5699    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    1.5130    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -3.0523    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -4.5836    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -3.0938    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3032471

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
52
45
49
30
3
50
31
32
54
42
39
10
56
29
51
9
55
48
34
23
33
17
5
47
28
38
6
37
18
43
19
46
12
7
36
22
24
8
40
20
26
4
27
16
53
35
14
11
25
44
13
2
15
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.72
12 0.72
13 0.8
14 0.23
17 0.4
2 -0.87
3 -0.62
4 -0.62
5 -0.62
6 -0.5
7 0.69
8 -0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 donor
4 2 3 4 10 cation
4 4 5 6 13 cation
6 3 4 5 10 12 13 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
002E459700000001

> <PUBCHEM_MMFF94_ENERGY>
26.8722

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18197514925684392945
11357001 24 17974848685711033210
12532896 13 18411984697530691710
12759256 9 17979620248295240759
136203 1 17978227493327291218
14022349 108 18192983829919058042
15309172 13 18408037420485068076
15502708 68 18337669711462717428
16945 1 18122617258688676231
17841504 4 17831587466135296923
19021347 4 18338516447022282398
201361 129 18057052315193869305
204376 136 18410293627003822805
20510252 161 18127125505349185720
20645476 183 18115318885661619518
20711985 344 17907281505830037274
20871998 184 17839181058604098422
21061003 4 17543634132559593807
21524375 3 18343014519000135605
21731228 192 18409172142249104866
23402539 116 18055059124051121023
23419403 2 17267280903890677319
2748010 2 18409175410687887102
305870 269 18339075991129818069
3091708 16 9264747217896458802
58807428 26 18409160004977566098
7364860 26 18124876759294411550
81228 2 17904754827834847958
81539 233 18261955146093324725

> <PUBCHEM_SHAPE_MULTIPOLES>
257.1
5.55
3.63
0.95
3.7
4.79
-0.24
-6.48
-1.56
-0.49
-0.91
-0.5
0.22
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.929

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$