38988460
  -OEChem-05052412043D

 41 41  0     1  0  0  0  0  0999 V2000
   -5.1385    0.0075   -0.1844 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.1609    0.7057 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.6485   -1.2322    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -1.0887    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.3663    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    0.9614   -0.5174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979    2.1832   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    3.3370   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    1.9580   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -0.9375    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    0.4314    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.1310    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -1.8362   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.7057   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.3364    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.4052   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    1.5871    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -2.5991   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449    0.3391   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    2.4577    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    0.6351   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    3.1401   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    3.5048   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    4.2656   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    1.6708   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    1.1730   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189    2.8724   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    0.7344    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -2.5367   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.1602   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -2.5401   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570   -2.0254   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    2.3495    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    1.2544    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    2.0747    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -1.9103   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -3.2712    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -3.1888   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2575    0.6734   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -0.5639   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413    1.1266   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38988460

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.08
11 -0.14
12 -0.15
13 0.28
14 -0.15
15 0.1
16 -0.15
17 0.14
19 0.23
2 1.51
21 0.36
28 0.15
3 -0.35
31 0.15
32 0.15
4 -0.55
5 -0.7
6 -0.9
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 5 acceptor
3 7 8 9 hydrophobe
6 10 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0252EAAC00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4736

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17023188180563673075
10498660 4 18127690641784196329
12596602 18 11603111513934259325
12670545 47 16008755744563903699
13009979 54 18058183751471390112
13583140 156 17894352159878947459
14115302 16 18060418019023175539
14250199 8 18336270118928022696
17492 89 18339929319443505759
1813 80 18265052436580258330
18186145 218 18040990752688702547
18335252 114 18336818698886820997
192875 21 18202559562531697469
20612939 158 18335709338523962262
20645476 183 18198625621475592543
20645477 70 18408041822868653519
20671657 1 18342463659659233816
21304303 282 17049334855072878780
2255824 54 18408040710831158090
231179 274 17749667497319599972
23402539 116 17346306047948782607
23557571 272 14261356834102003707
23559900 14 18342731927284955331
23598291 2 18341623568224528920
2838139 119 17315606571221363173
312423 11 18272943721378648603
3286 77 17489296460850562569
474 4 18188211021445954120
633830 44 18186791496559051007
7364860 26 18412268371873425568
90127 26 17822008710076319957
9971528 1 18340764858639404234
9981440 41 17834955656893489472

> <PUBCHEM_SHAPE_MULTIPOLES>
376.12
10.14
2.87
1.49
4.47
1.21
-0.17
-0.87
3.73
-4.49
1.06
0.92
0.52
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.329

> <PUBCHEM_SHAPE_VOLUME>
233.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$