65413
 OpenBabel05082101303D

 25 24  0  0  1  0  0  0  0  0999 V2000
    1.3149    1.2643    0.8341 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -1.3798    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    0.5289   -0.0523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2047    0.0758    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -0.5960   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.4530    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -1.8030   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.5963   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.7664   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189    1.3414   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -0.6912    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    0.9275    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -0.9401   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -0.2211   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.7122    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -1.3716   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -2.5492   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -2.2890    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.2508   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    0.7792   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    1.5445   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.9205   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    2.4963   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    2.2446   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.9252    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65413

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.68
25 0.4
3 0.23
7 0.28
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000FF8500000021

>  <PUBCHEM_MMFF94_ENERGY>
17.3495

>  <PUBCHEM_FEATURE_SELFOVERLAP>
34.126

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13574932012496328392
12932764 1 18336840740210090351
13839132 238 17749383767695925837
15310529 11 18413107282086616189
20653091 64 18340216188871818259
20711985 344 17259353167488061006
21040471 1 18126563667987570168
23552423 10 18339928121473729395
23552449 1 17618221706994754566
23552449 11 18410292467415140651
23595355 12 18412262874078137342
29004967 10 18270116782225453779
5084963 1 17840601601361502097
528862 383 18408315605938498538

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.87
1.82
1.03
2.45
0.46
0.01
-1.14
-0.4
-1.44
-0.1
-0.04
-0.12
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.336

>  <PUBCHEM_SHAPE_VOLUME>
123.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
