62575
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.9302   -0.7453   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.5369   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.1989    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -1.5751    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.1957    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.5785   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.0845   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.8428    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224    0.4370   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -0.4585   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    1.5442    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.6988    1.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    1.7765   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.5678    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -1.6550    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -2.0013    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901   -0.2552    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.5778   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.9329    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -2.0421   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -0.3273   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    0.8374    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    1.2474    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    0.1497   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -0.5873    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.4473   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    2.2210    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    1.4096    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.0496    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.7197    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.8078    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -0.2682    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    2.7876    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    1.8282   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    1.4380    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 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
 11 28  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
62575

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
4 3 10 11 12 hydrophobe
4 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000F46F00000046

>  <PUBCHEM_MMFF94_ENERGY>
34.4742

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 16732976492647924556
12162725 195 18337113462001234295
12251169 10 18040720290028951927
124424 183 17703793600308040874
12500047 106 18411700984591488299
12507560 40 18342738571904700298
12897270 3 12103575198682075811
12932764 1 17845665883183821966
13705890 14 8358268046637527874
14144814 61 17967527995474775867
14252887 29 14273462448290945082
15775835 57 18113622248830644065
16945 1 16878211061060314742
17834069 15 18260544481238390287
18186145 218 16917079866385360479
18511873 20 18113902649669807331
19766037 51 9511162080760416461
201361 129 17749115521154962260
20233049 118 18342177743575816256
20281407 28 15574701530339480690
20767249 442 18340767049035756377
21639500 275 15769770303343989602
21947302 44 17917435259494277671
22485316 2 11458422444806732379
22892500 29 17274532153253382928
23402539 116 13542470838841787818
23402655 69 12966865527922545411
23419403 2 16620650165758943442
23557571 272 17918277567380208951
2871803 45 10303809852867713345
305870 269 18335703780715397027
351380 180 18130781240099574793
4175511 71 17894640265630989972
94968 8 9294988164638213777

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.7
1.78
1.22
3.25
0.43
-0.03
2.5
-0.97
0.97
-0.09
-0.57
-0.12
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
477.874

>  <PUBCHEM_SHAPE_VOLUME>
160.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
