6436486
  -OEChem-10271505253D

 26 25  0     0  0  0  0  0  0999 V2000
   -2.3913   -0.9294   -0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.3880   -0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.5379   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    0.5761    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.2932    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.1043    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.1348   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.3187   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.2283    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.7366    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -1.4996    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -0.6233   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    1.5401   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.6593    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -0.2594    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.1154    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.1713   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    1.1266    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    0.2656   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847   -0.6220    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -2.5582   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -2.9240   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -2.2659    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    1.7283    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    1.0566   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    2.7483   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
6436486

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.28
15 0.15
17 0.15
2 -0.56
3 0.14
5 -0.29
6 0.7
7 -0.29
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0062368600000001

> <PUBCHEM_MMFF94_ENERGY>
12.995

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17458617883449659414
14325111 11 18410573990042608354
14390081 3 18412259519550365104
15775835 57 18261111829317606512
1986462 14 18412548721473752886
20645477 56 18410859832447385444
20645477 70 16845018901315005614
20711983 171 18410012130936968916
20871998 184 18271530891929158615
21061003 4 17202773733562553690
23380061 127 18337105761103805914
23402539 116 18340759425616596927
23500284 214 18271251517006670585
23557571 272 18200887243974240724
3248919 1 18338502084946933262
6333449 129 18411133636796881485

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.21
1.74
0.67
7.2
0.42
-0.02
-2.16
0.21
-2.39
-0.05
0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.681

> <PUBCHEM_SHAPE_VOLUME>
125.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
