5320250
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.3837    0.0912    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.0283   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -0.5303    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.8155    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.4807    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -0.6530   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    1.4560    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -1.4787   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957    0.9330   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    1.4497   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.2591    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.0554    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -1.5703   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -1.8746    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -0.1183   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -0.6836    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -1.6835   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    2.0643   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    1.9251    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    1.5040    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -2.5032    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   -1.2977    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -1.4335   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.6738    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    2.5241   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.8404   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320250

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
10
23
15
5
24
18
13
8
16
22
12
17
20
6
11
4
25
19
7
14
9
2
21
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.28
10 -0.3
13 0.15
14 0.15
2 -0.28
24 0.15
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.14
6 0.14
7 0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 2 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00512E3A0000000A

>  <PUBCHEM_MMFF94_ENERGY>
17.2072

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410573968050781241
12932764 1 17346872373329702307
14325111 11 18410856555497861619
14390081 3 18260267451552915505
14415576 193 18411140207964917238
14897335 6 18337670923007602218
170605 34 18187081793176606488
18186145 218 17894913996855245683
190213 19 18341325630717254795
19422 9 18271807899970718799
20279233 1 16370722643007244995
20606313 2 18261108608139756716
20645477 70 18410572864213109463
20653085 51 18336554806841016409
20711983 171 18130510751659821757
21293036 1 17489309736499515680
22096605 113 18338236071725861816
22169311 14 12035442865476552117
23402655 69 18411980243538965845
23532345 12 18200592484674206978
3248919 1 18408598167172825923
58051976 378 18270398416073776062
93112 12 18411138013221057967
9939556 21 18341610386822366694

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
7.71
1.51
0.74
2.32
0.26
0.01
0.83
1.5
-0.89
0.05
0.14
0
-0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
382.003

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
