7351
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.0734    0.0714   -0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.9429    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    0.0799    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -0.7731   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.1177   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    1.0177   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.8116    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.3676    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.7906    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -1.5677    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    0.7080    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460   -1.4765    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.3639   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.0422   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    1.6173   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    0.4555   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    1.7109   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.2082    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.4555    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -1.4538    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155    0.5019   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    0.7449    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    1.8343   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.9200   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -2.2235   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.6802    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  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
  9 21  1  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
7351

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
5 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
3 5 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001CB700000010

>  <PUBCHEM_MMFF94_ENERGY>
18.3613

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17132120129963166076
11062470 55 14692577619171516874
12932764 1 18130503114949214367
14144814 61 17418094316881643075
14325111 11 18334858303185506935
14993402 34 16415474969549889124
15310529 11 18408323293486846591
15775835 57 18201441406334909959
18342897 14 17846790606643840801
190213 19 17094959948490781431
20279233 1 18260827094365759551
20645477 70 18270956839084376807
20651381 32 18342732970977254333
20711985 327 15647052689818783958
20715346 28 18334575737318706247
23552333 60 18272371936888463402
29004967 10 18260831505534406408
3248919 1 17458063780728071351
5084963 1 18409172134065325979

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.83
1.25
0.93
0.68
0.25
0.09
0.13
0.33
-0.2
-0.01
0.24
-0.11
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.958

>  <PUBCHEM_SHAPE_VOLUME>
124.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
