57525860
  -OEChem-05072415363D

 37 39  0     0  0  0  0  0  0999 V2000
    5.0145    1.1668    1.4359 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    2.4694   -0.2712 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    2.2975    0.4774 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.7594   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440   -2.9497    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    0.5420   -0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -2.1532    2.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -1.8849   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.2264   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362   -2.0444   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.2270    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -2.3445    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.9256    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -0.8610   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.6302   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.6506    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.0466   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -0.0363   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.4967   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    1.4652   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    0.8065    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    1.6141    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.7435   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    2.0847    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    3.0532    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -2.2108   -2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -2.9471   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101   -1.0132   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    0.0405   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.6079   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -0.6734    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    0.4408   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    1.2572   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427    0.0559    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5919    3.4961   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420    2.3259    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    4.0481    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57525860

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
85
51
55
93
75
84
77
34
74
89
82
70
44
87
7
35
91
78
90
5
36
38
21
17
9
96
10
23
28
27
24
64
39
30
6
94
83
52
15
65
88
48
8
42
56
49
73
66
81
58
95
71
14
1
29
92
37
46
57
25
80
62
12
18
60
2
26
31
69
11
50
43
68
47
13
32
72
41
76
54
59
45
20
53
19
61
16
79
63
33
86
22
40
4
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 0.3
11 0.09
12 0.63
13 0.48
14 0.28
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.34
20 -0.15
21 -0.15
22 1.3
23 -0.15
24 -0.15
25 -0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.36
5 -0.57
6 -0.36
7 -0.57
8 -0.48
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 8 9 11 12 13 rings
6 19 20 21 23 24 25 rings
6 9 11 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
036DC66400000003

> <PUBCHEM_MMFF94_ENERGY>
77.2171

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18197212770350188658
10498660 4 17773874191299092057
10928967 22 10811642370815923049
11640471 11 18267289942679368487
12390115 104 17968667145814604238
12422481 6 17387391485979709898
12633257 1 17968644043254402428
12788726 201 17391662220564440295
13103583 49 13768214848264004493
13544653 18 10809353255887701623
13590594 115 17691974756663703258
13965767 371 18044942272956286629
14251757 17 17489873747310093161
14251764 38 18198906009941998296
14251764 75 18199195001301634705
14713325 29 18058453282076082823
14739800 52 18127665284418197904
14848178 5 8790882952116498964
14950920 106 15213311845241194621
14957384 54 18196645207928887293
15163728 17 18131078155531051278
15209294 21 17968652826103690206
17357779 13 13110966443890745378
193927 3 9294993674959890149
21401589 2 18412553119383263561
21756936 100 18335708247080308886
21864079 5 18200311009897975845
22182937 141 18337957895310213249
22849341 161 17903627489425795626
23379529 103 10807636913995004269
23503958 8 11025795384064275589
23559900 14 17346324731088630838
2838139 119 18059287764615756088
3472631 163 18201156543003796317
392239 28 18043545004452703075
4280585 95 11743840223107148588
46194498 28 13685140186560227937
469060 322 17677056853812917205
5895379 119 17486208911803708841
7808743 9 18130784547429939117
7970288 3 8574125264577968485
9981440 41 18272083928739546322

> <PUBCHEM_SHAPE_MULTIPOLES>
464.21
10.4
3.47
1.96
1.39
0.69
0.19
12.73
0.89
-0.8
0.97
-0.2
-0.84
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1015.451

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$