71477769
  -OEChem-04182421503D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.1830   -0.3619    0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3022   -0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    2.0821   -0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.2443   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.1070    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -0.8392   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    2.1729    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.2641   -2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.5946    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.4678    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.2067    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.0859    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -1.8979    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -2.1451    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -1.2860   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.2431   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    1.1348   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.9003   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    0.4753    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    1.6123   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.4646   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465   -1.5148   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    2.8279    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    2.7923    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    1.7268    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2222    0.1987   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.4785   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -1.0655   -2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    1.4901    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193   -2.7279    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -3.1669    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -2.2911   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -0.3845   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477769

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.08
12 0.03
13 -0.15
14 -0.15
15 -0.18
16 -0.14
17 0.71
2 -0.23
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 7 hydrophobe
1 8 hydrophobe
6 2 11 12 15 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0442AA0900000001

> <PUBCHEM_MMFF94_ENERGY>
51.7392

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201152148840672131
10498660 4 17821998822692450461
11471102 20 18334293150299049526
11543360 7 17203609319565865612
11796584 16 15769501911217516542
12403259 415 17676209065338064079
12730499 353 17749382625683095687
12892183 10 12973893640664757620
13544653 18 11815900054448491218
13583140 156 16153421778943161985
15342168 16 18115041757065672669
16752209 62 17274239692246299135
16945 1 18188490168592835298
18186145 218 18114185211378927174
19422 9 18201996599556250359
19433438 15 18130790014559355489
200 152 18131632279200169234
20300324 65 18131349730745489097
20645477 70 18408046191188276562
20871999 31 17275099540261247511
21033648 29 16660641838827992197
21499 59 18334293184279116151
231179 274 17312813879488182158
23382010 3 18341606070332774666
23402539 116 18272369750586488244
23402655 69 18271811185378133104
23559900 14 18410579492376002866
23598291 2 18200305512218433359
25 1 18261396619966988626
2748010 2 18191322656917778570
3082319 5 18272926112044233783
4028521 119 17894619353867417551
474 4 18334581221939351673
5104073 3 18260554441584107288
57096353 35 18272926146298438341
59027123 10 18202286866093444175
603831 33 18201988946188253511
633830 44 18338808826889198806
7615 1 18198324188054609739
84936 182 18343863325171729080

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
8.94
2.09
1.27
1.15
0.32
0.53
3.38
3.09
-0.58
-0.41
1.8
-0.02
-1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.361

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$