21432
  -OEChem-04252410193D

 30 29  0     1  0  0  0  0  0999 V2000
    2.7309   -0.5980   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.4068   -0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3702   -0.3808   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.2070    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.8757    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.0923   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -1.6181    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    0.1133    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.1677   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590    0.1464   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -1.3097   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.4117   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.0552    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.6941    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.7941    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.9708    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.7435   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.0017   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -1.7161    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.5482    1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859   -2.5483    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    1.0511    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.6974    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    3.0097    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    2.3837   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    2.1178   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -0.6092   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7936   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    0.2966    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772    0.9637   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21432

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
70
33
25
95
2
76
87
55
93
30
98
92
37
48
91
86
3
94
58
65
68
54
18
80
96
45
81
50
83
12
79
5
88
24
97
29
77
27
57
15
85
46
78
16
73
82
62
66
31
10
74
64
21
71
41
1
89
47
17
35
72
7
75
32
59
90
22
84
67
4
56
38
34
43
11
9
14
69
28
40
36
20
39
63
42
60
6
49
19
23
61
53
44
13
52
51
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
27 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 9 hydrophobe
4 3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000053B800000008

> <PUBCHEM_MMFF94_ENERGY>
9.7201

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14706932843490279463
12162725 195 18130791135915176025
12932764 1 18261106366272199903
14325111 11 18343301492073016055
14344429 50 18409449172256469358
15775835 57 17988077919153108337
170605 34 18270399519922432528
18186145 218 18412263917928977659
190213 19 17418091006005144331
20606313 2 18343017822073020865
20645477 70 18412823569289935383
20871998 22 18125717881875000394
21524375 3 17908693278844582000
230 275 18411411838929560368
23380061 81 17988934365965350307
3248919 1 17704351065793882047
449060 62 18340490062025894745

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.69
1.51
0.94
9.25
0.55
0.03
0.69
-0.01
-1.8
-0.23
-0.36
-0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.792

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$