6937
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.4438   -2.1990   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.1961    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047    0.9967   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    0.9991    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -1.1384    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.0260    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.0584    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.3570   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.0989    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    0.5123   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    1.0110   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    2.0405   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    2.0431    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.0132    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    0.5166    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.0023    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.7159   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954   -1.7146    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    2.3535   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -2.0113   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    2.2922   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.7683    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.0474   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.9904    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -2.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6937

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.14
11 -0.15
12 0.14
2 0.14
22 0.15
23 0.15
24 0.15
28 0.45
3 -0.14
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 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>
9

>  <PUBCHEM_CONFORMER_ID>
00001B1900000002

>  <PUBCHEM_MMFF94_ENERGY>
49.1477

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336541724223050327
12032990 46 18411707590688812094
12138202 97 17532354418837161893
124424 183 17531514391763811912
12932764 1 18040435486210000320
13024252 1 15430032175776552793
14144814 61 18410572886035429970
14325111 11 18410856572825508228
14993402 34 18409446998934426420
15309172 13 18409174294017196618
15775835 57 18260830384236686373
16945 1 18410575046256468484
17844478 74 17894644646771801585
18186145 218 18341899576050905948
193761 8 17689999355074878628
200 152 18059283357846948159
21040471 1 18410855503315244064
21501502 16 18122629611188549700
23235685 24 18341612603056984088
23402539 116 18059847393899522695
23402655 69 18194944280969221293
23463225 33 18335137558117916618
23552423 10 17972596864443240062
23559900 14 18343026602003895996
25 1 18118389653965877325
2748010 2 18338238158958713342
369184 2 17748824098870418321
5084963 1 18334856177166197793
528886 8 18412259497875010241
63268167 104 18339920420254534752
6333449 129 18341891922165807882

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.75
1.7
0.88
2.25
0.49
0
-0.49
0
-0.33
0
-0.65
-0.27
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
499.672

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
