5353833
  -OEChem-03252323173D

 39 41  0     0  0  0  0  0  0999 V2000
    0.9228    1.4190   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.5961   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4116    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.8711    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.1330   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    1.0099    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.2078   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -1.3130    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    1.8800   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.9501    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.0584    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -0.6135   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -1.9530   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    1.5150    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    3.2094   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -2.5223    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.8012    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    2.8520    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    3.6953    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -2.5651   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    2.0169   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.2838   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.3753    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.0315   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.9586    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -2.6403    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.9714   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -2.9585    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -0.0496   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.8895    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    3.8683   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -3.4412    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -2.1522    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    3.2356    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    4.7319    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.6702   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226   -3.5657   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -2.6064   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4843   -2.2781   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  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
M  END
> <PUBCHEM_COMPOUND_CID>
5353833

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.14
11 -0.15
12 -0.15
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
20 0.27
23 0.15
26 0.15
29 0.15
3 -0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.36
4 0.03
5 -0.14
6 0.03
7 0.42
8 -0.29
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
6 4 5 11 12 16 17 rings
6 6 9 14 15 18 19 rings
7 1 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B16900000002

> <PUBCHEM_MMFF94_ENERGY>
74.1909

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16674190309316603897
11265709 11 18411704296200989275
11578080 2 18200860834015129505
12293681 160 17905914799970996780
12553582 1 18337409217264676138
12730499 353 17686907528916195091
12788726 201 18341061739104694879
13004483 165 18340474612754289435
13083527 12 18336534002314859536
13134695 92 18269547407364733943
13540713 5 18043818589669630754
13583140 156 16628532715475185514
13955234 65 17835801172998534867
14178000 15 18339639057310905575
14178342 30 18120921820892334706
14251757 17 17531788204529501319
15309172 13 17471577625079794192
16945 1 16232829346662924252
17980427 26 17552062323004763069
20261772 1 18048337555945987024
20626108 58 17630882901480452247
21478907 32 18337388223733512835
22033318 11 17983334562779814547
22112679 90 18197242336973691177
221357 26 18261097609409085119
23184049 59 17467646892638188880
23388829 49 18262253156831339752
23419403 2 18124280970163606084
238 59 17618788397960123463
25147074 1 18042414530469129582
266924 78 17028572669177721621
2748010 2 14305010104588749356
394222 165 16736361000456599908
46194498 28 17459180962395025519
6438754 60 18335132116294444227
6992083 37 17973172725105380272
7164475 11 18338235955783116526
7364860 26 18052534671281487739
7471813 234 18341889744617466999
81228 2 18261956236978192346
9925002 15 18265067854916803933

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
7.17
4.3
1.21
3.93
2.75
-0.01
-9.47
1.6
3.25
-0.21
0.07
0.47
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.8

> <PUBCHEM_SHAPE_VOLUME>
218.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$