25237256
  -OEChem-05082405363D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.8815    0.6869    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -0.6629   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.1032    0.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -0.2812   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.9288   -0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3237   -2.2214    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    0.0094   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -0.2054    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -3.0383    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    0.0936    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.7874   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    0.9554    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    1.6493   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519    1.7332   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.6015   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -0.1234   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.8925    0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.6723   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.3222    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782    0.7084    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.2227   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -2.8461    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644   -2.0280    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -2.5381    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -3.2513   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -3.9969    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975   -0.4731    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    0.7331   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    1.0257    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    2.2558   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.4055   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    2.4055   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -1.4120   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    1.3648    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -1.4682   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    2.1124    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118    1.0071    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237256

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.3
16 0.09
17 -0.15
18 0.16
19 -0.15
2 -0.37
20 0.16
27 0.15
28 0.15
29 0.15
3 -0.51
30 0.15
31 0.37
32 0.15
33 0.06
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.62
5 0.2
7 -0.14
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
6 4 16 17 18 19 20 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0181170800000001

> <PUBCHEM_MMFF94_ENERGY>
50.1913

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410853274269428467
105312 117 18335415734528095951
10835480 77 18201151144261618680
10912923 1 16877940594401184362
11089746 13 17346594167150171080
12596602 18 14562532864459716772
12616971 3 17022906782901804646
12788726 201 17559676140131189297
13533116 47 18267584616011666322
14528608 73 16343695547906662968
15183329 4 17846214423764512696
15716309 27 12179847194972051044
16079462 125 18272080613514936656
17093844 174 18410008866629961874
17844677 252 18337397161781560200
19489759 90 18261670462681364562
200 152 16415761920578026186
20281389 69 18259983756041423332
20645477 56 18260546706247721151
20645477 70 17489312949668193510
20681677 155 18334013895356409035
21033648 29 18130776915283545648
21236236 1 18340768234563203439
21424621 283 18270123379896886785
21709351 56 18340766043955218374
220451 1 18113338613849555778
23081809 10 17458059400636934770
23198884 109 17917709081055622789
23402539 116 17022900168293446350
23559900 14 18272932722173066786
2916195 48 18410008819411922325
29717793 49 16343708712493141340
300161 21 18410007728500752706
3545911 37 18410579474388817238
4015057 19 17560509707394572137
4073 2 18335707186988479346
4214541 1 18410576218545176475
5104073 3 18410289237964043402
5283173 99 18412542106723255936
542803 24 17918274238295108456
5969126 39 18198335363924219127
59755656 215 18339366249953043894
59755656 520 18412544289315786919

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
16.84
2.02
1.11
19.5
1.35
0.07
-6.48
0.53
-3.25
-0.03
-0.48
-0.3
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.811

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$