42601238
  -OEChem-05072415273D

 41 42  0     0  0  0  0  0  0999 V2000
    0.2103    0.5510   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    2.4012    1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -1.8237    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.5794   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -2.8993    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -2.3926   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.5495    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    0.5375   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -0.5758   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    1.6578   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.5446   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    1.6614   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    1.5647    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    1.4937    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.4708    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.7221   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -0.7504    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    2.4028    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.2477   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.7202    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -1.4690   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -3.7968    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -3.2360   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -2.5706    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -3.3462   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491   -1.7376   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -2.5855   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -2.4805    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -1.0792    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -0.8927    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -1.3996   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.5295   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.5484   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    2.5319   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    1.6683   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -0.9608    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    3.1694    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.4075    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -0.0523   -2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -2.6708    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7207   -2.2242   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42601238

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.71
14 -0.01
15 0.03
16 -0.15
17 -0.15
18 -0.3
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 0.14
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 2 acceptor
4 3 5 6 7 hydrophobe
6 15 16 17 19 20 21 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
028A0B1600000001

> <PUBCHEM_MMFF94_ENERGY>
82.3763

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18343027648952653079
10688039 33 16521617625754542403
11069576 57 18267847454650877487
11370993 70 17749666410518619070
11578080 2 18052225476555213696
11582403 64 16518199171374185108
11725454 13 15864902291558007844
12035759 4 18411419505525382886
12553582 1 18202281424950252139
12596599 1 18196661700366147974
12788726 201 17988645130500077721
13004483 165 15945373022001293434
13009979 54 18055350245582653898
13224815 77 18410013230005459032
14787075 74 18058446681064698608
15183329 4 17989193864638900101
15375462 189 18342183280009862531
15848702 105 18263081183602917230
16752209 62 17846208922169817733
17349148 13 18260545619816122306
17492 54 18265619964235087598
18186145 218 18187378626993531340
192875 21 18191006929149555971
200 152 18411981386047576989
20775438 99 16548297297273405479
21634736 98 18336552590712238066
21731516 1 17917989495048765121
22393880 68 18261388932012166686
23402539 116 18201449073173403820
23419403 2 17252241719547645440
23559900 14 18265037064369806634
238 59 18188205519497687777
2871803 45 18337109068012261789
34934 24 18270692947856899425
4409770 3 14885917247555823137
603831 33 18342739619676520221
633830 44 18192743118582442332
7615 1 18267864995143611825
7970288 3 17703507808947753855

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
7.74
2.95
1.53
1.23
0.6
0.14
1.02
-3.27
-0.82
0.93
0.73
-0.26
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.552

> <PUBCHEM_SHAPE_VOLUME>
232.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$