162248
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -0.4924    1.1441   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    1.9379    1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.3342    0.7914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3066   -0.2518   -0.6493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0667   -1.6745    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.0589    0.8674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6836   -0.9526   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -1.8510    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.0387    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.3094    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.8088   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -1.1983    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    1.6423    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -2.0569   -2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    1.8100   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    2.3821   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    0.3462    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -1.7737    2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.5227    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.0321    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -1.9829   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -0.4203   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.5582    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -2.9161    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -1.5223    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.0553    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    2.0916    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7726    1.4058   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901   -0.1313   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -2.1962    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.2929    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.9916   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.6666   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    0.9765   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134    1.5699    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -2.3458   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.8495   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    1.6795   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    2.6147   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    3.3188   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  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 17  1  1  0  0  0
  4  1  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  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
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162248

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
33
32
29
16
27
30
5
31
9
4
18
22
11
15
3
26
14
25
12
24
28
7
20
13
21
23
19
2
10
6
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 -0.29
14 -0.3
15 0.66
16 0.06
2 -0.57
29 0.15
36 0.15
37 0.15
4 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000279C800000021

>  <PUBCHEM_MMFF94_ENERGY>
78.2405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18260257534330939272
12138202 97 18196095438908441527
12423570 1 15142052475096036902
13024252 1 17606097701407366850
13027679 85 17465947463956963641
13132413 78 17755032117809751185
13898156 1 16952002537505904599
14142880 1 18117255134054864548
144361 1 16697219115992376798
14817 1 15397576812680143935
14993402 34 17699843218111546775
15490181 8 17985830319833334296
15557651 10 17915743287029227058
16945 1 18189895507524350120
20511035 2 18197757960919731240
21296965 12 18342171176475829428
21501502 16 18334290951243957306
21524375 3 18195787614355316500
23419403 2 17624178998248304123
2748010 2 18272651234137588660
3250762 1 17984728652158024687
430814 3 17979044146956507256
53812653 217 18127389345475067580
5845 1 10965197153825141363
68250623 7 18339350877621486910
9999458 23 17680703726969861884

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
3.7
2.65
1.73
2.39
0.98
-0.55
1.51
0.6
-0.98
-0.13
-0.24
-1.08
0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.809

>  <PUBCHEM_SHAPE_VOLUME>
185.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
