52907922
  -OEChem-06191305203D

 32 33  0     0  0  0  0  0  0999 V2000
    6.3693    1.8142    0.0875 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    0.4435   -1.1917 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    2.3821   -0.6561 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -2.5541   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -1.9132    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.3633    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    0.2248    0.7575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -0.8715   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.5550    0.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.7316    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.4332    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -1.0876    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.2713   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    0.4952    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    1.3465   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    0.3761    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.6482   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    1.7399   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055   -0.6361    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573    1.8536   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -0.5227    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648    0.7222   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.4800    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -0.0854    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    0.8658    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -1.6099   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -3.6028   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.6336   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -1.6190    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3059    2.8226   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191   -1.4017    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422    0.8107   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52907922

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.3
11 0.14
12 0.72
13 0.54
14 0.09
15 1.02
16 0.54
17 -0.01
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.15
25 0.37
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
4 -0.28
5 -0.57
6 -0.57
7 -0.73
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 4 9 11 13 17 rings
6 14 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03274F9200000001

> <PUBCHEM_MMFF94_ENERGY>
39.3219

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18202844344817732275
10591671 39 18340198605650390951
10595046 47 18336831978772270531
10670039 82 18114172086402333424
10730089 47 7997679905473600973
10835480 77 18342463694652397253
12596602 18 17418097611401180201
12633257 1 15625939781859147652
12730499 353 18187358839805327102
12838862 33 18337409153483965608
13899415 154 17458346338722213457
14251732 16 18343300354133627043
14251764 30 5617246066196805589
14257110 125 18410855452007829544
14528608 73 18334016103227710853
14774955 27 18411985779714614215
14931854 50 17967803947646270568
15142526 21 17845373250293377496
15183329 4 15502370127851826692
15196674 1 18409450323339353243
15322687 12 18262241015117576376
15342168 16 18413390921336558094
15961568 22 18202281424433924677
17844677 252 18265328589812394475
17980427 23 17988640762381109903
19784866 240 9007062387044784515
20567600 234 16630519609825814127
21049683 271 18334579006765459825
221357 26 17313100865303962784
23272321 79 18411420609732644583
23559900 14 17975982278263388683
239999 70 18189053273086406191
245318 6 17773296955704677220
2838139 119 18410301280830456732
335352 9 18409445904562018774
3472631 163 18337386029448154844
34797466 226 18113329847631108591
4073 2 18272366491213174531
4325135 7 18410014317265187807
474 4 18413387644144661698
5104073 3 18270114764302942979
53794403 172 18120378661784696944
5486654 2 18260268529990652891
6327066 14 18337392643571183348
7808743 9 18338521841580282170
7970288 3 9151184142500786564
960060 61 6050439344961908746

> <PUBCHEM_SHAPE_MULTIPOLES>
398.38
16.91
2.51
0.77
3.19
0.45
0
-10.77
-1
-2.03
-0.4
-0.54
-0.1
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
851.868

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$