91434
  -OEChem-09042106343D

 38 39  0     1  0  0  0  0  0999 V2000
    0.8916    0.6117    0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -1.3272   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.0694   -1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    1.2919    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -2.7810   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    3.0152    1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.8609    2.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -0.7477   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2341    0.7752   -0.3445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9444   -1.3679   -0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1395    1.1921    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9130   -0.8129    0.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9529    2.7058    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837   -0.8490    0.8039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3775   -0.0396    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -1.9732    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -0.3822   -1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    1.0301    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.3660   -2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    1.7773   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    1.4455   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -1.1741    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.1951   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -1.2018   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    0.8600    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -1.1510    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    3.0916   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    3.2203    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -0.6503   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    0.9306    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -2.9495    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -0.1972    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.5484    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -1.2256   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.2976    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    0.1060   -3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    2.6178    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    2.0272   -2.0382 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 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91434

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.62
15 -0.14
16 0.36
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
29 0.4
3 -0.68
30 0.4
31 0.4
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.68
5 -0.68
6 -0.68
7 -0.56
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
6 1 8 9 10 11 12 rings
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0001652A00000001

> <PUBCHEM_MMFF94_ENERGY>
54.5278

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.036

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17749660801803111869
116883 192 17555177943741345294
12500047 106 18040157296704312711
12654215 9 18411420601163731142
12788726 201 17911244914704200856
13294875 104 17896859002844297083
13464514 151 18410290272618209096
14250199 8 18272642450929572317
14957384 54 16226312777151617941
15210252 30 18260833661783043900
18186145 218 18261668165263842213
18219364 16 18269278035220676504
19049666 15 18408046225125710275
20645477 56 17968105200593483479
20645477 70 18060426789689246782
20681677 76 18339926025181880034
22079108 93 18261681381363710081
221357 26 18270391669134140197
22182313 1 18268156520855244536
23419403 2 16165500176948105711
23557571 272 17824824688009420787
23559900 14 18334300821538213462
238 59 17986657367283231533
25 1 18263925436771079287
2748010 2 18194118744576970456
3082319 5 17560788927687356493
474 4 18410001144236909749
6049 1 18264500652797618371
633830 44 18192706740377931773
6438718 38 17199973067040904513
7226269 152 18263071125095134232
7399639 24 17833553770460857226
7615 1 15769785688027574690
7808743 9 17531253871784950020
81228 2 17766854822882986514
84936 182 17827620479853861341
9709674 26 18339359772588187351
9981440 41 17839429500702616209

> <PUBCHEM_SHAPE_MULTIPOLES>
391.97
8.12
2.97
1.63
0.69
0.09
0.06
-2.49
3.16
0.33
-1.54
-1.18
0.34
2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.019

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$