38988758
  -OEChem-04252416363D

 33 32  0     1  0  0  0  0  0999 V2000
    0.8861   -2.9161   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -0.6182    0.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2101   -0.4840    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.7513    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    0.0068   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.6478   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    0.1916    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8752    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.6816   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    2.2620   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    0.8977   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -0.9742    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -1.4520    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    0.2047    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    1.0066   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.5238    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.7068   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    0.9629   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -1.7921   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -1.3086   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.7592    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.9129    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.1522   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.6141    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.0483   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.6233   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    3.0113    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    2.5440   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489    2.2869   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    1.6483    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943   -0.0329    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    1.2465   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -3.5062   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38988758

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
92
93
98
15
117
50
65
128
99
5
91
23
41
115
78
123
95
124
73
84
125
76
25
45
49
75
8
127
46
62
79
19
107
94
13
114
42
53
122
103
54
102
60
3
47
59
20
61
81
112
118
71
4
106
31
110
108
101
10
66
24
69
96
90
120
86
126
113
121
111
17
80
70
33
14
58
116
97
39
38
48
26
43
32
68
56
57
63
6
52
74
2
55
105
82
34
37
72
21
77
67
89
7
11
22
109
12
30
16
119
9
36
100
29
35
40
28
64
87
51
83
18
27
85
104
88

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
33 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0252EBD600000001

> <PUBCHEM_MMFF94_ENERGY>
5.2992

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18341895190509267657
12119455 92 18334568075382029500
122479 349 17969786474194935768
12616999 72 18130781253110979663
12824470 246 11958914610200452292
14123255 52 18339921618550715628
14251717 144 18343019943660011230
14415576 193 18409449167581960300
170605 34 18260827085791525969
17834072 32 18264774444347498372
18342897 55 18412537743057374397
19786989 88 18336253570688154207
20645477 70 18200875050852380743
20671657 53 17839467682788050670
20820808 20 18342738520212131474
21499 59 18411979199703429893
21524375 3 18334852865952199552
23402539 116 18201150061818927660
23402655 69 18272647922844436389
23532345 1 18410578349297237929
23557571 272 17605015713494208555
3060560 45 18342458132073149932
449060 50 18335423465606384685
449060 62 18334293175689305040
81539 233 18408602556618774838

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.04
2.2
0.83
7
1.19
0.05
-6.36
-1.07
-2.39
-0.48
0.08
0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.204

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$