3286
  -OEChem-04232422143D

 41 40  0     0  0  0  0  0  0999 V2000
    1.4711    0.1415   -1.8353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -0.1520   -1.8550 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.7388   -1.1666 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120   -0.7184   -1.1540 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.2962   -0.4641 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.3121   -0.4699 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.3844    0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -1.0663    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.3638    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.0477    0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.0169   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.7575    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -2.3125   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -2.7425    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    2.2974   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    3.5155    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -3.3926    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -3.4735    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    3.3714    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.9052   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.8577   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    3.1565   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.8755   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -2.5346   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -2.2704   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555   -3.1502    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -2.8724   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    2.5239   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    2.2587   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    4.5815    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    3.1261    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    3.3940    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -4.3701    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -3.1742    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -3.4414    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -4.5429    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -3.0720    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -3.3394    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    4.3513    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    3.1481    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    3.4178    1.3258 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>
00000CD600000001

> <PUBCHEM_MMFF94_ENERGY>
-1.5571

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18339643442076889284
11552529 35 18336549437958290847
12596599 1 17385728006064105707
12633257 1 18122344575367381166
13533116 47 18409161108953323423
13583140 156 18341615978880238455
14081887 123 18191866940668738947
14178342 30 18187645872606355742
19078846 21 18271804563050356892
23557571 272 17972035018196219699
23559900 14 18190176969663787973

> <PUBCHEM_SHAPE_MULTIPOLES>
390.63
9.91
4.78
1.71
0.09
0.04
0.25
0.04
1.07
-0.17
-3.84
0.02
-0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.267

> <PUBCHEM_SHAPE_VOLUME>
272.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$