62183
  -OEChem-05181803083D

 39 39  0     1  0  0  0  0  0999 V2000
    0.5486   -0.4469   -1.1747 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759    0.7949   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -0.5843    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.2618    0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0964    1.5728    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.1709    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -0.9799    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.4424   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    2.7515   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    1.9817    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.2782    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6712   -0.6758   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.6994   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -0.1527   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.5129    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -1.4115    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    0.7656   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -0.5112    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    1.3905    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    1.0994    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -0.0580    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -1.1040    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    2.5174   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    3.0459   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    3.6246    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    2.3447    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    1.1506    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    2.7980    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -2.5003    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030   -3.1191    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -2.2367   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816   -1.4009   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.7464   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    0.3207   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -2.1070    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663   -1.8423    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    1.7652   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.8532   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.4112   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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>
62183

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
13 0.05
14 -0.04
15 -0.15
16 -0.01
17 0.18
2 -0.57
3 -0.28
35 0.15
36 0.15
4 0.29
6 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 5 9 10 hydrophobe
3 7 11 12 hydrophobe
5 3 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000F2E700000001

> <PUBCHEM_MMFF94_ENERGY>
23.429

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18410846642792476755
11132069 177 16415186858816758612
11370993 70 17095240332382723650
11543360 7 17458627847394010703
12553582 1 18341905094941365587
12633257 1 18058744618872600787
12892183 10 13686294699196291783
13764800 53 16914815826046997696
14251764 3 13334730271473113462
14787075 74 18194403522884535632
15375462 189 18335430087934375971
16945 1 17561075874204456196
17844478 74 16845009013988962272
1813 80 17632578266315311509
18186145 218 13767929009241499959
18222031 100 17775564264787016943
19862831 5 14995996640786783047
200 152 18040435460540436306
20281475 54 18333733541761625739
20671657 53 18334858342177926661
21069387 34 16443350815029622466
23402539 116 18343016649504530150
23419403 2 17985234509254254905
23557571 272 18129660794806284320
23559900 14 17822007627486130990
23596394 208 18116138034514165501
23622692 88 17988379108994591481
238078 22 18340502160700581362
5902787 121 18340771545560716091
81228 2 17842576062579102057

> <PUBCHEM_SHAPE_MULTIPOLES>
341.96
8.03
2.25
1.51
1.1
0.94
-0.06
-4.28
1.15
0.42
-0.71
-0.44
0.42
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.62

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
