25980830
  -OEChem-04192419403D

 41 42  0     1  0  0  0  0  0999 V2000
    3.0150    0.5326    0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.5268    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732    1.5664   -1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    1.5970    0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    0.3616   -0.8961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.2219   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455    0.8514   -0.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8947    2.3732   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.1529    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    3.0151    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -0.1426    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -0.2087    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -1.3952   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3953    0.4234    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.4759   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    0.3645   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -2.0818   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -0.2629    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.4404    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.5157   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   -0.2939   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582   -2.0986    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131   -1.5256    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    0.4967   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    2.8118   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.6485   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    2.7992    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    2.6637    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    4.1024    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.8968   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.1416   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -1.8534   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    1.3991    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -3.0580   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5145    0.1779    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -1.8975    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -2.0503   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    0.1469   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -3.0570    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661   -2.0381    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    1.9062   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25980830

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
63
67
69
56
58
40
7
20
48
26
51
11
39
55
14
35
33
64
32
73
27
38
13
59
23
57
19
2
28
43
50
3
66
72
47
5
24
70
31
22
60
62
8
45
42
68
4
41
71
10
61
34
46
52
65
6
29
15
54
74
12
30
53
17
16
37
49
36
18
9
44
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
11 0.08
12 0.09
13 -0.15
14 -0.15
15 0.54
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.53
30 0.37
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.45
5 -0.43
6 -0.43
7 0.34
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 11 13 14 17 18 20 rings
6 12 16 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
33

> <PUBCHEM_CONFORMER_ID>
018C6F9E00000001

> <PUBCHEM_MMFF94_ENERGY>
65.1274

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.218

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16877657968104388825
10673678 19 17898584317927022108
11315181 36 18409451397339750537
11524674 6 17561365102046244375
11545043 162 18187645829978468633
12166972 35 17846777433705259881
12516196 113 18342455937582329072
12596602 18 17561086895301866194
12616971 3 17774719874638772365
12633257 1 15195559117803631552
13073987 5 18059575742124921736
13288520 33 18334013904652906663
13402501 40 18408325484105459402
13533116 47 18202002170355771120
13685833 64 18413109455129240110
14123256 34 18335990821499939003
14251757 52 12679169554131901042
14251764 18 14333118689977666450
14251764 30 18333730187423926590
14341114 176 18341896315664059769
15183329 4 17967530160032882723
17844677 252 18335708251438670629
18681886 176 18334571386342781752
20281389 69 10447931663313686670
20567600 75 18411980230479880511
21033648 29 17417230062040150457
21150785 3 12251904824187128899
21267235 1 18411142436957978625
21623969 137 18131636668773226062
21682296 61 18130796598697274102
22393880 68 18040987449927280809
23035841 295 18040152911811462739
23559900 14 18261669368002709369
300161 21 10735884958799075909
3004659 81 18113338613780639620
4073 2 18040438831820901170
4214541 1 18260545632954491293
437815 12 18411134727682041389
46194498 28 18040996276248877916
465052 167 18131354086169316894
5104073 3 18059010575947322650
5718773 13 18268709597170385271
59682541 35 18343010113576779304
59755656 215 18187643587642004467
8863177 126 18336550537343402426

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
18.03
2.35
0.93
0.48
0.94
-0.01
-9.74
1.01
-0.72
-0.24
0.22
0.05
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.963

> <PUBCHEM_SHAPE_VOLUME>
245.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$