1130125
  -OEChem-04252402043D

 40 42  0     0  0  0  0  0  0999 V2000
    2.2925    1.8128    0.3376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.7851   -1.2552 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -2.1506   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -3.1054    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662   -1.0838    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    0.3577    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    1.0216   -0.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -0.3332   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -1.1618   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730    0.8908    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -0.2944    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.8393    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    1.0656    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -0.7222   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.3221    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -2.0777   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    1.3365   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.1155    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.0888    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -1.2842    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    1.1303    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091   -1.2593    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661    1.1551    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -0.0398    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   -0.9646   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    0.0054   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -1.7288    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -1.8854   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    1.4349    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436    0.5500    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    2.4020   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    2.5627    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -0.5534    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -3.0798   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    1.7295   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -2.2416    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.0814    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691   -2.1895    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7932    2.1040    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0708   -0.0205    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1130125

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.09
15 0.1
16 0.81
17 0.5
18 0.54
19 0.09
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
33 0.37
34 0.5
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.57
6 -0.49
7 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 3 4 16 anion
5 1 11 13 14 15 rings
6 19 20 21 22 23 24 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00113E8D00000001

> <PUBCHEM_MMFF94_ENERGY>
71.446

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.896

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336818797728941568
10411042 1 17909271287581623406
10595046 47 18343864407840850459
10835480 77 18338228272566821517
10906281 52 18041861578345037509
11315181 36 18273216413780358593
11421498 54 16558478487119816026
11646440 116 18187375337180653097
11719270 70 18342453734127443378
11963148 33 18260823817428058858
12107183 9 17623299269209304161
12236239 1 17704071802593278117
12516196 113 18411138047865847249
12596602 18 17632581560902997867
12838862 33 18340750611710650352
13073987 5 18339929221544546049
13383665 225 18042707013093989356
13402501 40 18407759243984835305
13533116 47 18131350782516455403
13685833 64 18334860536990520137
14251764 18 18342741832354765393
15183329 4 18410009914855248177
15461852 350 17489862749091241269
17492 89 18046620106405323226
1813 80 17385730171176152645
21033650 10 16082217255910338909
21197605 99 18268433601759489447
21267235 1 18409173207401156460
21521721 280 18272931669937883928
21623969 137 18412546509053963879
22224240 67 18342733061646360248
22956985 138 17535171269313743066
23402539 116 18333728026907410733
23522609 53 18045531688346198788
23557571 272 17604149220626646612
23559900 14 18340481279245140225
239999 70 18202290177940822414
3004659 81 17749110001932362276
335352 9 18413392047377709774
350125 39 18411699894355584340
3545911 37 18411700985028935537
3633792 109 18271242721578286329
4073 2 18260553363537155811
4325135 7 17967535683745862804
4340502 62 18202281420459976068
5104073 3 18267574720348806224
5486654 2 18412268367478303100
59755656 215 18409170983003807518

> <PUBCHEM_SHAPE_MULTIPOLES>
474.04
17.5
2.53
0.8
13.26
0.36
-0.1
0.51
3.02
-1.31
-0.54
-0.16
-0.2
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.285

> <PUBCHEM_SHAPE_VOLUME>
266.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$