7197
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.9416   -1.5700   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.5202    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.3280   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    0.4151   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -0.0713    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -0.5846   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -0.7142   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.6089    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    1.6345   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    1.7387    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -1.4426    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -0.8626    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.2937   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -0.3872   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    0.6719    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.0853    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -1.6619   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429    2.5103    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    2.6768    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -2.1955    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -1.4350    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -1.7604    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764   -0.9062   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.3637    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7197

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
12 0.56
17 0.15
18 0.15
19 0.15
2 -0.36
3 0.14
4 -0.14
6 0.08
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
5 1 2 6 8 12 rings
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00001C1D00000003

>  <PUBCHEM_MMFF94_ENERGY>
24.0282

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131068233871669671
10857977 72 18408597076345935185
11471102 22 18341057410009600395
11543360 7 16515980210927482694
11769659 78 17531238439956879634
12032990 46 18412548678292179134
12251169 10 18271814566050158131
15219456 202 18334855060606641073
16945 1 18272078426938732988
17844478 74 18334858307501722693
20201158 50 18407758131936699107
20279233 1 18261105271066004287
20281407 28 18186525401548679235
20645477 70 18200019656174776991
20871998 22 18200886053983482630
21061003 4 18342177760744979777
2748010 2 18127964205394062196
29004967 10 18411697686066842673
305870 269 13470142747842588469
568465 68 18270403913631778891
8809292 202 18259990366180727971

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.14
1.65
0.84
1.38
0.19
0
-1.77
-0.95
-0.17
-0.18
0.37
-0.08
0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.703

>  <PUBCHEM_SHAPE_VOLUME>
132

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
