25109917
  -OEChem-04242402533D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.6106   -0.8261    0.6779 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.1480    0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.9067   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.7604    0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.1363    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -0.6308    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209   -0.1477    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -0.8336   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.0456    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.5349    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    0.3128   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433   -0.3605   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473    0.5188    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    0.3158   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    1.4195   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    2.6964   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752   -1.0136   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    2.8120    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.4130    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -2.0660   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -1.4306    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.7673    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.1232   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.3569   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.2123    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -0.5178   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    1.0461    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    0.6847   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863    1.3041   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8077    3.5735   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    3.7856    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -2.3660    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6636   -3.2063    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7178   -2.6173   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25109917

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
52
87
29
43
105
14
74
64
21
100
98
71
106
92
35
61
66
56
103
55
82
101
77
7
57
13
9
16
99
75
72
40
42
85
96
19
49
41
37
5
81
97
4
53
28
34
79
78
73
36
104
11
58
12
69
62
48
102
38
3
17
83
26
68
31
30
6
70
95
60
76
18
91
107
63
67
59
39
46
20
24
10
32
47
45
94
89
15
23
25
8
33
65
84
88
27
2
86
22
50
44
90
54
51
93

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
10 0.41
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.16
19 0.28
2 -0.43
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.62
5 0.14
6 -0.14
7 0.23
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 4 10 11 15 16 18 rings
6 6 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
017F259D00000001

> <PUBCHEM_MMFF94_ENERGY>
54.8615

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339640032474645536
10595046 47 18260548914130131386
10670039 82 18187092720090392134
10680689 15 18412830170174335506
10912923 1 17603301531969463488
11014199 57 17410476006919369734
11056379 131 18410297990875049479
11089746 13 17676491649286664692
12166972 35 17385725841643266396
12236239 1 17748823008291765946
12390115 104 17914058590872707417
12403259 415 17917705812580132080
12596602 18 17675919919797708730
12616971 3 17095803205459016232
12633257 1 10952050052652537482
12730499 353 17846782927891401966
12788726 201 18260261962843694491
12916748 109 18409731781336927642
13073987 5 18334851702385405666
13167823 11 18263075540142757514
14251718 22 18410014355824941150
14790565 3 17621037556459248881
15961568 22 18264764532222706284
17093844 174 9439400220848021862
17349148 13 17676491657122140658
17844677 252 18342179964448324600
19377110 9 17967251970605647770
19427546 20 18259703385493683389
19489759 90 18186800270960523816
20300324 65 18335422348223752424
20645477 70 17060066909178249214
21033650 10 18118990030538343052
21315763 191 13758353380282925996
21426921 1 18409166580709860285
22393880 68 18269841917752271982
2297311 6 18341902900017872543
23402539 116 18260261945336257162
235170 7 17775288218886416804
23557571 272 18343310253415870998
23559900 14 18341038687973636448
3268164 11 18336257977219085500
329604 57 18187931732512501994
341906 21 18334007264596758416
34797466 226 18060421322306719924
46194498 28 18130795603034734676
497634 4 17704082797461630025
5104073 3 18341608158108861322
5281201 14 17989491801703152404
633830 44 17096657500192261722

> <PUBCHEM_SHAPE_MULTIPOLES>
378.14
14.45
2.46
1.05
12.77
1.11
-0.11
-3.03
-1.3
-5.09
-0.08
1.09
-0.17
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.126

> <PUBCHEM_SHAPE_VOLUME>
217.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$