11196
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.6608   -0.9026   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.5890   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.3023    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.4127   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -0.7302   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    0.4439   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.1454    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -1.5701    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.2527    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -0.9432   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.8523   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    2.4667    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.0752    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    2.2105    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.4993   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -1.3572   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -0.3677   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    1.3507    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.8276    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -0.9788    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -1.9780    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609   -2.4106    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    1.1912    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.8781   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  3  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  3  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11196

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
13
57
33
43
4
49
20
25
48
55
3
6
44
27
54
39
24
51
34
9
47
38
40
17
30
53
5
36
32
12
10
18
21
22
16
29
15
14
52
28
41
37
23
26
50
19
8
56
31
11
45
35
46
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00002BBC0000000D

>  <PUBCHEM_MMFF94_ENERGY>
2.4172

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16950287320888753414
12006461 19 18340767160578435467
12032990 46 18411981372935743577
12119455 92 11458420254442048368
124424 183 17703786999312767041
14123255 352 10303815367146883075
14251710 61 18336549416757513851
14390081 3 10231491734866802017
18342897 55 12757142485459702417
19422 9 18412269440750920885
19782 4 9727640475150396043
20281407 28 18411415098735819945
20432913 95 17561082501186292566
20645477 70 18268412698495694079
20724930 31 18413106177984615410
20871999 31 17385998469182376455
21061003 4 17561075899837317929
21119208 17 16732700540941121503
21499 59 11674873398988489009
22485316 2 18412538803840436732
23382010 3 15430042105382569801
23402539 116 16009028350417330380
23402655 69 13479124688141544767
23403322 49 18408321060125341419
23500284 214 9367347071879660333
305870 269 11023837158082127941
528716 315 16588024619579023761
53428517 29 13470688135432071658
548570 60 8862944969954917455

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.47
1.55
0.83
2.48
0.05
0.07
-5.54
-0.61
-0.47
0.15
-0.27
-0.01
0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.346

>  <PUBCHEM_SHAPE_VOLUME>
126.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
