5315912
  -OEChem-09042102183D

 25 25  0     0  0  0  0  0  0999 V2000
    2.6767   -0.5332    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    1.7243   -0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.7331   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.8091   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365   -0.6988    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    0.2646   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.6620   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.3416   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    0.3328    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    1.2962   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    1.3303    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521    0.5909    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084    0.2389    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957   -2.8144   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    0.0470   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    0.3813    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.5553   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -1.4688    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.2521   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    0.3595    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    2.0717   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    2.1332    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.4697    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.1845    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    1.1431    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315912

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.66
13 0.06
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.18
5 -0.15
6 -0.15
7 -0.29
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00511D4800000001

> <PUBCHEM_MMFF94_ENERGY>
28.4294

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 13254789123160761755
11046707 91 12179842801431205122
11127187 94 11167940260267270433
11137873 295 9223228546709154189
11543360 7 13830122919195510082
122479 349 18410014333806870155
12251169 10 17748832920701615279
12824470 246 13769648740586659217
13897977 13 18261682583226682605
14123260 362 17632863031199729552
15239191 94 12685088181461759568
15342168 16 18271820011942186257
15775835 57 17988922249709666541
18186145 218 18059584563724243878
18219364 16 18410009927281434637
20281407 28 11097849705363692214
20281475 54 8502383243182096526
20361792 2 11602826812804157827
20645464 45 18260833670198040599
20871999 31 12607404373587020939
21524375 3 18343016718023819758
21650355 55 16950855781728255545
22485316 2 7997973466161059566
22926399 37 17775001254920435121
23403322 49 9295294932308032992
23500284 214 18342461434560258315
27216 239 18335702775492213073
4921388 177 14620512367402248309
6430166 295 18412542111603428218
90316 7 16515407326762114085

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.01
1.69
1.05
7.96
0.19
-0.08
-3.83
-2.22
-0.18
0.23
-0.74
-0.06
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.38

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$