25324
 OpenBabel05082101303D

 34 35  0  0  1  0  0  0  0  0999 V2000
    2.4010    0.5209   -0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.2357    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.7143   -0.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6293   -0.8061   -0.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0965    1.0112   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -1.4898    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    1.4619    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -1.1028   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    0.3158   -0.1416 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7984   -1.1853   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.1582    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -0.3397    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -0.0441    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    1.0212    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    1.0953   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -1.2413   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    0.6893   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    2.0925   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -2.5753    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -1.1704    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    2.5423    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    1.1965    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -2.1788   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -0.8268   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    0.7573    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.6758    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.6634   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    1.5640   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.6648    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.7184    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -0.5196    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    1.7224    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    1.5421   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.5603    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  1  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  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
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25324

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000062EC00000024

>  <PUBCHEM_MMFF94_ENERGY>
31.3703

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.278

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408322181116736173
12251169 10 18408887368922289412
12346645 44 18342738511553852226
12382932 28 18340772541961343817
12932764 1 16486961917300739158
13024252 1 13406788918115190887
13214271 11 18408040715120220335
13296909 8 18413952784863921149
13581323 91 18408324397383164420
13675066 3 18335425651069362313
14144814 61 18334572443247627546
14325111 11 18410854343758496228
14445660 50 18412545431307394264
14943859 89 17203327801491782515
15209294 21 18343587321708877673
15219456 202 17632025151852543422
15309172 13 18333448737784489978
15375462 478 18410863187312501535
15536298 74 18342179916892584342
15775835 57 18272656718657559177
16945 1 18339935886811608431
18186145 218 18343581815961646212
19026448 4 16988572307077713462
200 152 18341037602068960775
20510252 161 18272370866808662513
20671657 53 11963400638773801143
20871999 31 8934710060099125785
21119208 17 9295294932223390264
22485316 2 11818990790609160944
23402539 116 17988634255458170567
23463225 33 18259988162735612150
23557571 272 16415208913821996285
23559900 14 17917159312430569196
25 1 12823024092593209117
2748010 2 17972033643664383903
4175511 318 15697997452816168097
53655031 270 18409169905024850075
57812782 119 16153422857058736518
7364860 26 17985271767879100942
90316 7 17895470341086195156

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.02
1.57
0.98
4.83
0.08
0.06
-0.73
-2.3
-0.38
-0.11
-0.25
-0.16
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.795

>  <PUBCHEM_SHAPE_VOLUME>
158.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
