7027213
  -OEChem-04262409463D

 36 37  0     0  0  0  0  0  0999 V2000
    0.9305    0.8101   -0.0163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    1.7070    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -0.0747    0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -3.5787   -1.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -0.3014    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    2.1374   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.1974   -0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -3.5415    1.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.5668   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.7208   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.5076   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.2416   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.7012   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -2.9786   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.3262    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744    1.0922   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    1.1163   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    2.3911    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    2.1598   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    3.8840    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    1.5734    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    0.2127    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -3.6737   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -2.6550   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -2.6759    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -0.9931   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    2.1068    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    2.1115   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -3.0917    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -4.4289    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    3.2127   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    4.1744    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    4.1789   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    4.4389    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6345    2.0792    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419   -0.6403    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  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
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7027213

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
64
35
34
65
2
18
63
30
54
15
42
60
17
41
43
31
27
24
13
47
51
5
62
16
37
20
57
32
3
9
4
26
56
39
25
59
52
36
38
21
7
14
33
40
23
10
28
58
48
53
61
11
50
44
29
22
12
19
45
8
6
46
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.09
11 0.1
12 -0.05
13 0.18
14 0.72
15 0.81
16 0.71
17 0.05
18 0.28
19 -0.15
2 -0.43
21 -0.15
22 -0.01
26 0.37
29 0.37
3 -0.28
30 0.37
31 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.49
8 -0.8
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
5 3 17 19 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>
9

> <PUBCHEM_CONFORMER_ID>
006B3A0D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.76

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266740367554644150
10090160 65 18336260163716180573
10411042 1 17690280409277611542
10493431 412 18337670931202255308
10835480 77 18263075527780315957
11578080 2 17058911450868840218
12403259 226 17827636946526294422
12769317 202 18341320124401090952
12788726 201 17904468954938707882
13140716 1 18335419032715157083
138480 1 17906453225576235382
13955234 65 18336266721714692482
14528608 73 18412545401248171053
146900 427 18341339890351692929
14787075 74 18272085037215180781
14790565 3 18412547617361969089
14955137 171 17974277730260845674
15196674 1 18410855468950490805
15342168 16 18408885156866725124
18681886 176 18197209253104815506
19427546 62 18409450263246695251
20645477 70 18195807363041841359
21049683 118 18190718994510150696
21197605 99 18337962289574278731
21521721 280 18341901831088071937
21709351 56 18195237811486153655
23227448 37 18196655309623772468
23558518 356 17898853715191471066
23559900 14 18121494649032522867
239999 70 18128257783504424951
245318 6 17606696973984763780
335352 9 18410856539156873246
33824 294 18264490585874590619
350125 39 18337390422999030292
394222 165 18335977571541863827
474 4 18411418367237554809
474229 33 18410292519281880123
5104073 3 18262243201461236329
621550 34 18115022983858463749
6327066 14 18337107990197809204
633830 44 18271524200185099165
7364860 26 18052538777128181223
7808743 9 18194115442290971536
8272917 22 18197501723186682559
9709674 26 18121787123853553851
9999458 23 18263927639894565382

> <PUBCHEM_SHAPE_MULTIPOLES>
417.29
11.17
4.4
0.69
7.34
1.49
0.02
-11.17
0.17
-3.92
0.06
0.05
0.32
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.168

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$