62842
 OpenBabel05082101303D

 27 26  0  0  1  0  0  0  0  0999 V2000
    1.8967    1.0701   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.5250    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    0.3103   -0.0123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6685    0.3076    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    1.2948    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.5763    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1761   -0.1970    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -0.5545   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -1.1328    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415    1.2604   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -1.2577   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -1.1166    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -1.2471   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    0.8936   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.9915    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494    0.7818    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.0542    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    1.8509    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.6471    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    1.8081   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -0.9239    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -2.1787    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -1.0188   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    1.9352   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    1.4426   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540    1.5468    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.8812   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62842

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.14
11 -0.18
19 0.15
20 0.4
27 0.18
3 0.48
4 0.14
6 -0.29
7 -0.28
8 -0.2
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 7 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000F57A00000013

>  <PUBCHEM_MMFF94_ENERGY>
16.0426

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10231756686576927715
12032990 46 18410294722399558531
124424 183 18202278065816354201
12932764 1 18059858419354864885
13922767 16 17989199331040354560
14144814 61 16877937244057564337
14252887 29 17489592221437522062
14325111 11 18411136956864552075
14344429 50 17989208174668219104
177051 138 18410009957361880523
17834072 33 18336831978503063572
18186145 218 16805321119608674573
190213 19 18186516631341433807
19422 9 18333737935391642439
1986462 14 18408041793199300631
20279233 1 16559032675455530085
20339313 130 18186809075590954012
20645477 70 18201718448747271734
22485316 2 18410289186207903906
23402539 116 18409442557764136647
3248919 1 17894909680708408347
42 15 18342458136125686099
57812782 119 18130785646493134923

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.31
1.36
0.83
3.28
0.16
0.03
-2.34
-0.04
-0.07
-0.1
-0.4
0.25
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.253

>  <PUBCHEM_SHAPE_VOLUME>
138.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
