25812
 OpenBabel05082101303D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.5471    1.1607    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.2842   -1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.6778   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.1702    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -2.0728   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    1.5521   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -2.0343    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    2.4095    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.3867    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.2035    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.8557    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    1.8611    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    0.3616   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.1662   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.7912   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.3418    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.3106    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -2.5918   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -2.6574   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    1.4492   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.0621   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -3.0674    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.5501    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    2.5615    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    1.9417    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    3.3916    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.7229    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.3611    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    2.8679    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    1.9501   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    1.3623   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.2539   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    0.4699   -2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  3  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25812

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.76
11 -0.2
12 0.28
13 0.28
2 -0.56
7 0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000064D400000009

>  <PUBCHEM_MMFF94_ENERGY>
14.1242

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.424

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 16370714925235980884
11715629 250 18412823616159801631
12006461 19 8141817109256345736
12173636 292 18410572911927105287
122479 349 18408886222292492251
13764800 53 18114188574575762155
14123255 52 18338794507943123977
14251732 17 18272080609446608272
14251764 38 17983561185917297728
14251764 75 18270126699680416057
15279308 16 18199466747928538250
15775835 57 18336827485740593721
17357990 137 17386010606501680430
1741750 31 18410852161873048507
1798214 55 18335983060910993861
18186145 218 18059582351626007003
18522851 268 17203043105453182551
19107657 9 18113908134522392535
20304884 271 18411416202800903915
20539926 19 18187374194397273925
20653085 51 18343023272423416923
20671657 1 18193269702852712691
20671657 53 12463274861800423019
21524375 3 18262514780717466019
22182937 141 18411986875295479777
23557571 272 18049722120158387186
568465 68 13407334292841118352
8199 26 18410849962765572281

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.25
2.57
1.27
0.59
0.35
0.49
6.04
-0.28
1.87
-0.68
-0.65
0.02
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.024

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
