61375
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.8092   -0.0172   -1.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0105    1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.0125   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -1.2665   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    1.2611   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.2603    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    1.2675    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    0.0135    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.0044   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.0122   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    0.0204    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -0.0240   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -1.4231    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -2.1495   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    2.1282   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.4391    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -2.1367    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -1.3433   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    1.3293   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    2.1594    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    0.0171    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.0250    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -0.9191   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    0.8650   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.8492    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    0.0154    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    0.9198    1.3908 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  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61375

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
6
2
20
27
14
5
25
8
3
12
7
26
4
22
13
21
18
15
10
17
19
16
23
11
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
3 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFBF00000006

>  <PUBCHEM_MMFF94_ENERGY>
12.1063

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342463663970005669
124424 183 17774717576446010386
12897270 3 8574711286598876742
12932764 1 17704348883939881374
13024252 1 14634866427536674069
15219456 202 17917439674441187358
15775835 57 18411704240434765627
16945 1 18410302405958738815
19422 9 17821453464861840930
20645464 45 17917714595207990383
20653085 51 14405179581969988539
20871998 184 18271531991356318975
21061003 4 14490480767741992213
23235685 24 16702020859374836498
23402539 116 18272079501339706373
3248919 1 18410288116839973918
369184 2 18343018887182257527
42627469 27 13973972008161582142
5084963 1 17632291319681790271
75552 356 18407762551347016947

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.59
1.21
1.03
4.28
0
0
0.02
1.62
-1.06
-0.03
0.19
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
418.59

>  <PUBCHEM_SHAPE_VOLUME>
127.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
