2825642
  -OEChem-09192601263D

 29 31  0     0  0  0  0  0  0999 V2000
    3.4545    1.2742    1.0471 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -0.9968    0.2234 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.9359   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.2095   -0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    2.0618    0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -0.6443   -0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    2.2014    0.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.9191   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    1.0549   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    0.1280   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.0175   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    1.2950    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    0.7821    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -1.2546   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -0.2029    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    0.0461    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -1.9907    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -1.3402    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -2.5894    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    0.4656   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.9222   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    1.8615    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -1.7760   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715    0.5523    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -3.0699    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -1.9133    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -3.1042    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.4474    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -3.2159    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2825642

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
16
24
34
14
27
32
19
26
20
25
13
31
28
33
17
5
11
15
30
29
3
23
10
18
2
21
12
7
4
8
9
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 -0.14
11 0.63
12 0.65
13 -0.15
14 -0.15
15 0.73
16 -0.15
17 -0.15
18 -0.15
19 0.23
2 -0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.06
5 -0.45
6 -0.51
7 -0.45
8 0.2
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 1 4 6 12 15 rings
6 10 13 14 16 17 18 rings
6 4 5 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002B1DAA00000001

> <PUBCHEM_MMFF94_ENERGY>
45.9333

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17621300357118156056
10498660 4 11383568754314053915
11046707 91 18040152924685600583
11552529 35 17914609703305260951
11796584 16 17749380413110157394
12251169 10 18202006585618827669
12596602 18 17489303126946274650
12633257 1 18201445791607438363
12670546 177 12179849402627231706
12892183 10 18200311159852566281
13103583 49 18272100374316548539
13675066 3 16487259867539791348
14123255 352 11312053249161784306
14251751 18 17677035842833380194
14251764 30 17313683623678176115
14251764 38 11599708610750052658
14341114 176 18342747350754731761
14576447 43 14345797179420503760
14790565 3 17764867288292385720
15209289 33 18187086165274342763
15209294 21 15626216897232984838
15375462 189 18408603660377942586
15527383 91 18201722859578405840
17780758 139 18272367533940258922
17959699 21 10087630512412741034
1813 80 17603585257039759852
18186145 218 8646501750903889629
18785283 64 18118960528498430496
193927 3 17167870767815325411
200 152 13912314685957705324
20281475 54 18335140924797224909
20681677 274 18197781201098481345
20739085 24 18202290229554555392
20871999 31 12685089302569413001
21403212 168 18268156362527290489
21637258 2 17385719214176470898
22620623 9 16443609217310092231
22950370 63 18408047307842304520
231179 274 12247689261407752964
23184049 59 17917428752444854988
23379529 103 15793169027738233179
23402539 116 14923940111858494756
23402655 69 11386356054528095575
23503953 91 17275384317498317366
235170 7 15140956232154962922
23559900 14 18114452392957665052
2838139 119 11239995633839249042
316301 35 18260545666903189330
3286 77 18341053042233536469
33382 64 17822016359107392442
341906 21 13110956548349067842
3472631 163 11599460053014238491
474 4 10879999055673800355
5104073 3 18201718474458663930
57096353 35 13262678106384188748
5924683 9 17774716584673029999
7097593 13 18127968813624698453
7970288 3 17458637773544149571

> <PUBCHEM_SHAPE_MULTIPOLES>
372.92
10.67
2.22
1.29
3.08
0.48
0.12
6.59
-4.2
1.01
-0.53
-0.57
0.03
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.529

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$