3286
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.5096   -0.6630   -1.5736 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -1.1951    1.1291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    1.7121   -1.6573 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    0.8420    1.9126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.4200   -0.6045 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.0391    0.5271 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -0.6775    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    1.0844    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -0.8188   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    1.1561   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.9203   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -1.5264   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    1.7220    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.9493   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    2.0019   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -2.4281    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2417    2.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -2.9690    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    2.9284   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.5687   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -2.5130   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -0.9296   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -2.1290   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    2.5578    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.0057    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -2.3677   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -1.6532    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    2.5949   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.3960   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -3.0991   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -3.0294    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.8348    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.7432    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.4214    3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    2.9472    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -3.8630    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -2.7037    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129   -3.3386   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    3.6012   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    2.3543   -2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    3.5272   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3286

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
78
24
38
46
42
4
28
27
5
21
15
59
29
35
18
13
30
19
9
65
43
36
37
69
47
3
77
34
63
22
32
50
6
48
17
73
7
55
25
2
61
39
12
74
70
80
26
44
60
16
57
66
31
72
75
54
40
23
53
51
68
71
62
64
49
67
58
33
41
14
56
52
10
76
8
79
20
45

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.48
10 -0.55
11 0.46
12 0.28
13 0.28
14 0.28
15 0.28
2 -0.48
3 -0.68
4 -0.68
5 1.47
6 1.47
7 -0.55
8 -0.55
9 -0.55

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00000CD60000004E

>  <PUBCHEM_MMFF94_ENERGY>
17.2178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
12596599 1 18267872679072316862
12788726 201 17844271672775678321
13009979 54 18272099244840246042
14787075 74 18054211404796475235
23419403 2 15965888831186364281
23557571 272 17988363770806741810
23559900 14 18335129882732089343
23598288 3 17917713457500579845
23598291 2 18268168503792921116
238 59 17604435235478643260
312423 11 18341910592162069655
394222 165 17028804739303940136
6992083 37 18124041130594146312

>  <PUBCHEM_SHAPE_MULTIPOLES>
390.63
7.63
3.49
2.27
2.49
0.13
1.01
3.86
-0.03
-0.43
-0.45
0.21
-2.32
-0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.625

>  <PUBCHEM_SHAPE_VOLUME>
270.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
