5356259
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.9924   -1.7281    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -1.4878   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.7970    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -2.0591    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.8248   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.3892    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.3484   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.5625    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    1.5420   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -1.0805   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    0.2265    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    1.2778   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501    2.6308   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -2.7546   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -2.5608    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.7495   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    0.4189    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    0.3323   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    2.4855    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    2.4540   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143    0.3057    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    1.1761   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    3.3663   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    2.6589    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    2.9279   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356259

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.71
11 -0.14
12 -0.29
13 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0051BAE300000016

>  <PUBCHEM_MMFF94_ENERGY>
44.4571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18269282424782812924
12423570 1 15747837924230217802
12491281 212 17822869674672522420
12897270 3 18125998510246924422
13132413 78 18119229685270923050
13299463 15 18129383867899246906
13618510 140 18263642874993972293
13764800 53 17895482534835432387
13839132 238 18335703879288187132
14251711 518 18411974733074605045
15775835 57 18337115540538825093
16945 1 18193277622840562506
17134986 127 18263638464131131269
17844478 74 18118142461127810643
18522851 268 17489309736546924198
19837323 101 18261681462081858883
19973954 147 18264212593862844044
20344682 6 17840019981264340726
21501502 16 18409726287814935798
21524375 3 18262515875722798559
22094290 62 18120370956338034737
22802520 49 18268723864249044650
22926399 65 18410018706516334684
23402539 116 17979902032425122534
23419403 2 13604191807949954545
23559900 14 18271248210825935646
238 59 17395542049459836365
25 1 18191313675655450000
25610 171 17828758787367224210
2748010 2 18268148832410247016
2897 32 17905608800393149192
305870 269 18186792561483840530
430814 3 18114467738722748229
549884 4 18271804584013418681

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.34
2.53
0.98
0.22
0.3
0.07
2.26
1.05
1.07
-0.13
-0.05
-0.17
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
525.229

>  <PUBCHEM_SHAPE_VOLUME>
146.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
