549586
  -OEChem-10012103063D

 30 30  0     1  0  0  0  0  0999 V2000
   -4.1912    0.7859    1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    0.0174   -0.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4908   -0.6558    0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9137   -1.1736   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.1738    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    1.3447   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -0.0017    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215   -0.6284   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.8162    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.0640    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -0.1899    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    1.4272   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -1.2687    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -2.1336   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -1.0248   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -0.9139    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    0.7616    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.5469   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.4256   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    2.1421   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.2685   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.0582   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.5916   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -1.7853    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036    0.5212    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -0.0858    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -1.1996    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    2.1939    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.7029   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    1.4880   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549586

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.28
11 0.14
12 0.14
13 0.1
14 0.1
15 0.1
2 -0.19
21 0.06
24 0.15
3 -0.1
4 -0.2
5 0.09
6 0.09
7 0.51
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 10 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000862D200000005

> <PUBCHEM_MMFF94_ENERGY>
19.7441

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 14620501346458085850
11062470 55 17775286057963991515
12162725 195 18186795890273379428
12251169 10 18410575084710571302
12932764 1 18409719660691123030
13214271 11 18334858333640772087
14445660 50 18341337759689132947
14993402 34 12679458668968694099
15775835 57 18272088322712123038
177051 138 13479133501561947330
17834072 33 18271241733424305655
18186145 218 18411416207243583742
190213 19 15554451824869915746
19050596 39 18335417997785858906
200 152 11530485536313128361
20523700 14 11815893487860447772
20645477 56 18201715137448584628
20871999 31 13470106523845983181
21061003 4 17095524023926146605
21119208 17 13686297989394194786
23402539 116 17968085434858659823
23402655 69 13398631667144976354
26918003 58 16950280710881265825
42 15 17240480286883984682
449060 50 17846504729267752463
57812782 119 14345790573760691798
93112 12 11311765198684984906

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.62
1.23
1
3.59
0.35
0.01
0.74
2.91
0.12
-0.26
-0.42
0.02
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.848

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$