197183
  -OEChem-04252420533D

 41 41  0     0  0  0  0  0  0999 V2000
   -0.2084   -2.5118   -0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    2.2228   -1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.0047   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.1005   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -0.2024   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.1305    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -0.1454   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    0.0681    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.0401   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -1.3120   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    1.0734   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.0165    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.2590   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.1262   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    0.2579    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    0.3310    1.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    0.3494    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    0.9744    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.7569    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -1.0880   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    0.6436   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -1.1374   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.5736   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.1102    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -0.6241    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555   -0.9178    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.8098   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -0.9166   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    0.8091   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -2.1713    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    2.0762   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    1.1860    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -0.5527    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.2802    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    1.3244    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265   -0.4120    2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    1.1764    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567   -0.5767    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    0.5200    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -2.3868   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    2.9642   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197183

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 0.08
12 0.14
13 -0.15
14 -0.15
2 -0.53
30 0.15
31 0.15
40 0.45
41 0.45
5 0.14
7 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 16 hydrophobe
1 17 hydrophobe
1 2 donor
5 3 4 5 6 8 hydrophobe
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0003023F00000001

> <PUBCHEM_MMFF94_ENERGY>
24.4685

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 13686005545255697866
106641 1 18340210782135818195
11132069 177 18410858750373921335
117890 112 17060341820853717346
11796584 16 15719397244097373403
12236239 1 16877942728920653700
12633257 1 18271523186699579896
13140716 1 18192446366591227439
13257819 101 15554453942310528689
13288520 33 14634868647881837163
13540713 4 18046912567844534679
13540713 5 18048326836140009559
13668630 136 15068613856774421600
14341114 176 18409161109491088016
15048467 5 16988846068240393457
15209294 21 17988373576718069657
16945 1 18335719234365982895
17834072 8 11312053244692561850
17870717 6 8574433192341956208
1813 80 16515685486551761678
187816 3 9871750199774416534
19784866 240 14779553378369454602
200 152 14273450367064886684
20526848 3 15985391079160143880
20645477 56 18340758296029433972
20735858 18 18410863166075210955
21637258 2 15502657139131033321
22182313 1 18118975693874206095
22224240 67 18343304764896332507
2297311 6 18335707109741884540
23379529 103 11676892167200036849
23402539 116 18339910597664465798
23845131 108 17402055491602331569
25147074 1 18120947354382667063
26918003 58 16805319989657651397
2748010 2 17974862670604253111
2838139 119 15626223485718365281
2916195 48 17418379082082871227
300161 21 13110956540539744396
33382 64 15068624889643746929
465052 167 16371021723034049891
5104073 3 18265057018687578920
58807428 26 18410016524309425463
69474 34 18413105091094827456

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
13.97
1.56
1.46
15.39
0.73
-0.21
12.48
1.2
-0.63
0.21
-0.65
-0.63
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.476

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$