54099340
 OpenBabel05082101323D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -5.6347   -0.6458   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -0.2001    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    0.8181   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    0.5045    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.5659    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    0.0550   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.1631    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.8970    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.2415   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    0.1302    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   -0.2523    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -0.3134    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -1.2165    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    0.8933   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    1.8444   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.6031   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    1.5105    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    1.5841    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.9642   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    0.0268    1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -1.6028   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645   -1.4855    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.0897   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    0.8217    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806    0.7179   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767   -0.3707    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0539   -0.4146    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  3  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  3  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54099340

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
3
23
38
9
33
14
4
26
5
42
19
36
18
37
35
29
40
8
30
7
32
28
2
17
13
10
6
16
41
21
24
12
27
31
25
39
20
34
15
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
11 0.45
18 0.15
19 0.15
2 0.14
20 0.15
23 0.15
27 0.06
3 0.28
4 0.06
5 -0.29
6 -0.29
7 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
03397D8C00000003

>  <PUBCHEM_MMFF94_ENERGY>
1.7994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 11384110856332345538
10354089 29 14261631733800145498
12714333 28 12179849407428639950
12815109 37 17967252001055507490
13690532 89 18335141985764786687
14123238 8 17203610380496575848
1420 363 16056885736139971468
14251718 22 18412825793634198874
14252887 29 18201729410036430974
15048467 5 9655581807718849087
15242439 84 15285361729817580789
17834072 33 18341050804450262220
17834072 8 16732979838933811455
17834076 25 18410856563940031640
18342897 14 11455888057303458034
187816 3 15647055958204707425
20605781 2 11167938061254531874
20645477 70 18113618937606381850
20767249 13 18113618980297072240
20767249 213 15554443016266434306
21119208 17 13551196589015962610
22485316 2 18040155115403842722
23218964 4 14779262007782728234
23402539 116 18411134719593071813
42788 4 17775286053900983400
449060 50 15769774646115146620

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
13.66
0.85
0.78
1.35
0.01
0
-3.17
-0.48
-0.14
0.03
-0.06
0
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.03

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
