5358315
  -OEChem-09042103303D

 33 32  0     0  0  0  0  0  0999 V2000
   -1.3706   -0.5828    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -1.9606   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -0.2739   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -2.2626    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    1.0873    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -1.3193   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    1.3750   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.3464   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -0.5825    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    1.8015    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    2.3715   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.1985   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -0.5218    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -2.0284   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437   -2.7333    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -1.0586    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -0.3145   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -2.2563    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -3.2794   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    1.1149    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    1.8764   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.2577   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549    2.3511    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220    0.6174    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    1.3881   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    0.0094    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    0.2939   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937   -0.6529    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269    2.4115   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.8864    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    3.4385    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.8803    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.2613   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5358315

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
73
28
66
77
54
67
36
90
13
79
38
69
60
81
53
63
17
78
6
21
5
11
3
43
16
87
51
7
74
45
25
76
31
10
37
88
33
4
27
71
41
58
47
32
83
44
68
8
70
82
72
9
52
91
24
84
61
19
80
20
30
12
59
26
65
75
89
35
22
34
50
14
86
39
85
40
64
29
49
15
56
55
18
57
48
46
62
23
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
22 0.15
28 0.15
4 0.14
6 -0.29
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 7 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051C2EB00000001

> <PUBCHEM_MMFF94_ENERGY>
-4.5342

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339644546057635258
122479 349 18335142028646219299
13618510 140 18411703209384417752
14026960 21 18191036779493665803
14123255 52 18411135861473941705
14251717 144 18339921524377868213
14252887 29 12324242733048836106
15775835 57 18334297591052393644
17834072 32 18337394962526722308
1798214 55 18412261761286105264
20231682 184 18131069303403091607
20281475 54 9223239567247530770
20304884 271 18339643472310666426
20606313 2 18338797805987104473
20621476 13 18410284818216387541
20671657 1 18339643347772718446
20767249 462 18410570708112522809
21524375 3 18335416889362997846
22182937 141 18339369676877828227
23532345 1 18337392626538649923
43658 37 18342167886778657657
6333272 397 18410013238964886083
7832392 63 18339358669008393702
8199 26 18266179611601660332

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
7.72
2.75
0.68
6.11
0.12
0
5.62
0.17
-1
0.04
-0.02
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.967

> <PUBCHEM_SHAPE_VOLUME>
146.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$