243691
  -OEChem-09042107293D

 50 49  0     0  0  0  0  0  0999 V2000
    4.8189   -0.2794    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    1.4950   -0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.3929    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    0.3645   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    0.4482   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -0.3924    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.3136    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418    0.3934   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.5190   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8317   -0.3981    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.2982    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0988    0.3739   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    0.5163   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3505   -0.4266    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -0.6374    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300    0.3367   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662    0.0954    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   -1.4038   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.7355    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.2910   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    1.2964    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    0.6595   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    1.3404    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    0.8007   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2758   -1.3391   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865   -0.6498    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -1.2130   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -0.6548    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5010    0.6944   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670    1.3164    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.4066    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.8706   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7957   -1.3292   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8781   -0.6858    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.6772    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -1.1856   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0884    0.6132   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1271    1.3240    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.8573   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.3920    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3661   -1.3727   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2452    0.1410   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4047   -0.6503    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -1.3402    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    0.6656    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1532   -0.6126    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866    0.8015    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3192   -2.1318   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610   -1.9463   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762   -0.7267   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
243691

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.06
16 0.66
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
3 15 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0003B7EB00000001

> <PUBCHEM_MMFF94_ENERGY>
4.3438

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 11602540915118557773
11638347 137 16988847155252455766
13885169 127 18410012109705056649
14123256 10 18411699885649079017
14202775 3 18334862719088147171
14251764 18 17418098706675726019
14251764 46 18410573985525997594
14428016 248 13984666932438495223
15510794 2 18411423921548640367
155225 1 8718535118223888462
20621476 8 17530962484387443647
21095086 128 18343581841858154471
21315763 28 18411419505325072105
21362267 313 14045197216263487415
22224240 67 11743838062338016349
232437 2 18260830402202812011
23521765 1 18341894095709273609
23581129 1 18409448089539575889
246663 6 18187085053135905273
28498 318 18412545392362466958
33684 2 18113898260814507035
5283156 175 17988926660667414254
67123 10 18335420180098607195
8209 1 18260547827223622681

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
36.47
0.96
0.73
34.82
0.03
-0.01
4.09
0.19
-1.32
-0.14
-0.69
0.06
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.102

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$