38300826
  -OEChem-05102404353D

 43 44  0     0  0  0  0  0  0999 V2000
   -4.1480    1.3290   -1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    1.8080    0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.7401    0.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -0.0756    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810   -0.7024   -0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.4039    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.4172    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.1022    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.7445    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954    1.4293    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.8287   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    2.2505    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -0.1620    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    0.6121    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -0.3533   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -1.5332   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175    0.2204   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -1.2986    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826   -0.5337   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.0527    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898   -1.1861   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6762   -1.6704    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.1473   -2.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    2.4447    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648    1.9002    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -1.0385    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   -2.2733    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -1.9015   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -2.4959   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -1.6523   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    3.2838    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -2.3474    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.8784   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -1.6075    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444   -0.2413   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8562   -2.9370    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7884   -0.3812   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -2.0592   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381   -0.8542    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835   -2.2573    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    2.1227   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.4834   -3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.7413   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38300826

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.14
12 -0.15
13 0.09
14 0.54
15 0.57
16 0.06
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
22 -0.15
23 0.28
24 0.15
25 0.15
26 0.37
3 -0.57
30 0.37
31 0.15
34 0.15
35 0.15
36 0.15
4 -0.55
40 0.15
5 -0.55
6 -0.14
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 donor
1 5 donor
6 13 17 18 19 20 22 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02486C9A00000002

> <PUBCHEM_MMFF94_ENERGY>
88.2054

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 16732978713182784485
11089746 13 14851604410061247454
11315181 36 18410298007859564585
11963148 33 18343299258738762374
12166972 35 18260271871269883972
12236239 1 16988844998999271401
12403259 415 18334849550216594761
12616971 3 16702302390307759545
13288520 33 18413674608421821035
13402501 40 18408887373465469043
13668630 136 18343302573888238894
13782708 43 18334292110395062426
13862211 1 18272091570171752282
14294032 229 16806151161542854373
14849402 71 15194989618563434442
15183329 4 16877941620882453066
15348495 7 11959718383381250126
15716309 27 16630807699279169486
15788980 27 17418092126564483785
15961568 22 17024306546724333477
17780758 139 14405179573860218839
17870717 6 18040434408669113803
18222031 100 18201431468133761802
18927931 339 18131077012911429791
19489759 90 17530684307623960251
200 152 17917710210473785681
20028762 73 17846779645671907414
20281389 69 8214139647152761030
20645477 70 18343300392012723168
21033650 10 17168141191963041773
21065201 7 17822561798537150697
21150785 3 16588311613552137142
21267235 1 18343590650192441914
21307412 95 18116145753362570159
21623969 137 18131356302056229390
21682296 61 18059585641887869558
21709351 56 18260264157181085572
22393880 68 18187638102868014635
2297311 6 17676488372015517183
23198884 109 16225767406362090922
23402539 116 17846217726436114408
23522609 53 17912399603271316752
23557571 272 18040432188123588189
23559900 14 18335696200140135945
293599 30 10665232566385871034
3004659 81 18260546744607053760
312425 54 14045748105916716740
314194 84 17847058870406793206
465052 167 18130794469004944030
5104073 3 18131072623439374208
531348 171 17386560237408140875
59682541 35 18131340914106000586
59755656 215 18333447642837108307

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
16.38
2.11
1.27
15.87
0.17
-0.71
-8.57
-3.75
-0.2
0.31
-1.69
0.39
2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.154

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$