6436969
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -3.8828    0.1053   -0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.0985    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.2354   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8862   -0.5493   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    1.1336   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.8875   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.8741   -1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -0.2492    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.0424    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    2.4653    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -0.8644   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.6204    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -1.3077    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    0.4221   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    1.8544    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -2.0382   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9695   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.6157   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -2.4859    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.6058   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.6081   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.3126    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.1796    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.2872    2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.8061    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -0.9564    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.0575    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    2.7872    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    2.4345    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    3.2302   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -0.3309   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   -1.8300    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.5724    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.0490    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    2.2634    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    2.4388   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    1.9051    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  1  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  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
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436969

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.29
12 -0.12
13 0.14
14 0.49
15 0.06
2 0.14
21 0.15
31 0.15
4 0.14
5 -0.28
6 0.14
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0062386900000033

>  <PUBCHEM_MMFF94_ENERGY>
45.6622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17387135260504237645
12725867 57 18201158733209822094
13132413 78 18408880772243062280
13764800 53 18188508950864199987
14817 1 13395005275553429802
15775835 57 17749391494062360429
15852999 172 17346587604013225774
16945 1 18271820058938796374
18186145 218 17917154897198848943
18511873 20 17385719162631504218
18981168 100 18199773425731118329
19786989 88 17771641310130361745
20233049 118 18188204299811735716
20442098 301 11819579029435847489
20511035 2 18114740567845863510
20559304 39 18335421244612232119
21524375 3 17335345316847235904
21947302 44 18342459235689840639
230 275 18273215304676346191
23419403 2 17397799316877463678
23557571 272 17346303904765292217
2748010 2 18200605682839539342
5084963 1 17775012309818134239
549884 4 18059870440852398885
74978 22 17458348554450655295
7832392 63 17984988085842931853

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.9
1.97
1.59
3.44
0.8
-0.12
0.8
-0.09
0.08
-0.09
-0.68
-0.26
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.108

>  <PUBCHEM_SHAPE_VOLUME>
181.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
