52907922
  -OEChem-05042412223D

 32 33  0     0  0  0  0  0  0999 V2000
    5.2560    0.4435   -1.1917 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.8142    0.0875 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>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186240641201523379
10591671 39 18337116756162113447
10595046 47 18340483383873670595
10670039 82 18130797711531621104
10730089 47 10519695696801078733
10835480 77 18334851668279121605
12596602 18 17385720305382962217
12633257 1 15574998433186709380
12730499 353 18201726145360574206
12760667 363 8502381022631230931
12838862 33 18339906208815154344
13899415 154 17489586766897180241
14251732 16 18334015008501829795
14251764 30 12895063064027527125
14257110 125 18410575098017583144
14528608 73 18343299258426187141
14774955 27 18409444769688118215
14931854 50 17988935474505399400
15142526 21 17823135795125332440
15183329 4 15554452898442915332
15196674 1 18411980226580415283
15322687 12 18270959158778329272
15342168 16 18408039628308943374
15961568 22 18186803560595016261
17844677 252 18267871584113781227
17980427 23 17968098659653814927
19784866 240 9511465545310280067
20567600 234 16588031237828241007
21049683 271 18342453786347741057
221357 26 17346601863615833248
23272321 79 18410009940609175271
23559900 14 17980757143730207243
239999 70 18200031712006155823
245318 6 17751096901111845732
2838139 119 18411129268920746908
335352 9 18411984646845782494
3472631 163 18339929332987186908
34797466 226 18131639950343952879
4073 2 18260552204223085571
4325135 7 18411416233245314367
474 4 18408042905237140674
5104073 3 18263085410372911875
53794403 172 18124591135643842672
5486654 2 18272931644062454747
59682541 35 18334584581616504091
59682541 52 16917077611886174868
6327066 14 18339922718610943732
67856867 119 18263640663165020739
7808743 9 18338793519736590650
7970288 3 9367356924614570364
960060 61 12463565214337495050

> <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>
851.867

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$