61185
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.7440    1.6004   -0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.4158   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.4720    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    0.6053   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.6925   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -0.6132    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.5416   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6131   -1.4610    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    0.4426    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.2014    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    1.0003   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675   -1.3837   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    0.7690   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.9998   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308   -2.0486   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8356    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    2.3528   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692    1.2111    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.3030   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.1740    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.3058   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.2562    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679   -0.2867    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.3822   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.9358    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5025   -0.8768    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -2.3026    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.2503    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.2857    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2190   -0.5424    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    0.5447    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.2556   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    1.7913   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -2.1231    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868   -1.0658   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -1.2121   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -2.4935   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -2.7378   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568   -2.4290    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -1.3432   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900   -2.8916   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61185

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
18
34
24
9
40
45
42
23
54
15
6
31
16
37
41
60
43
25
2
10
48
7
21
38
33
59
46
28
47
39
20
56
36
35
49
44
51
30
22
12
5
26
17
58
4
53
13
55
11
32
14
57
19
27
29
52
50
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
2 -0.57
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000EF0100000012

>  <PUBCHEM_MMFF94_ENERGY>
4.2969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10159693594970506317
100836 57 9367358041526840269
10378564 45 10737278006025210296
10912923 1 18271257104748806985
117890 112 9583519815243799138
11858739 19 18333726936006862125
12555020 224 17822008753031742451
12596602 18 17917711301258270930
13533116 47 18339360884805596528
13551218 46 18342176665470596023
13862211 1 18410292536319292063
14123256 34 18409175397940297378
1420 369 18409166602026116432
14211702 104 18338241586638651131
14251740 57 18412262840045160768
14251764 30 18339924788943663162
14251764 75 13899907921684118802
14366163 111 8574715697841480782
14455015 7 18334861589094068184
14528608 73 11458430145693604610
15048467 5 9511466619394898067
15188451 53 17988920102790540439
15501527 16 10087642615572156191
15880784 105 18413673525847534769
17862501 102 18343586278448523457
17870717 6 16370725942074878473
17959699 21 9439410128878728606
18222031 100 17385439938402435356
19784866 34 10735882763781027341
20028762 73 18341893004387699878
20281389 69 11600016435661690939
20398071 356 18335147548328502667
20621476 21 18199477558836405134
20645477 56 13542470860243089729
20645477 70 18333731313058629988
21150785 3 13118292490098277561
21637258 2 17894904114620735928
21682296 61 18341337686543255446
22224240 67 13182750273393718359
23402539 116 18408602587469769757
23402655 69 8358255938945677696
23559900 14 17023473069654918093
23590187 198 18412546505070141955
25122255 55 17968668236705123523
270888 7 9583522014188069827
2767999 5 10735870647714994202
2916195 48 11383839268528521185
29717793 49 17603584148964584141
3014063 24 18341608257051565479
351380 3 18334574625175637450
465052 167 18340491152678218510
49783359 22 18412263947793347177
5104073 3 18060137643484389752
559249 180 18410291407396884491
57483677 66 18407476665259649184
7062679 6 8214158360504897119

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
16.36
2.11
0.89
0.97
0.67
0.1
13.05
1.28
-0.33
-0.28
-0.09
0.13
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.208

>  <PUBCHEM_SHAPE_VOLUME>
188.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
