60034208
  -OEChem-04272400363D

 54 54  0     1  0  0  0  0  0999 V2000
   -8.4882    1.3624   -1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -0.9601   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -0.2517   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    1.2587   -0.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5113    1.8392    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -0.1936    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    1.0629    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -2.3895    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -1.0684   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    1.9174   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.8964    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    1.8573    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.2905    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -0.9215    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.3939    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -0.1538    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.5589    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.2993    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6512   -0.0083    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487   -1.4271    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    0.9880   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0275    0.9286   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406   -0.6720   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -0.4526    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    1.4726   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    2.8716    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.8905    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -2.3766    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -3.0515   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -2.8568   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.6744   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -0.0866   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879   -1.5432   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    1.7347    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    3.0006   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    1.5265   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -1.9420    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    2.5493    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    1.2373    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.4579    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.7489   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -2.5827    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.8102    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.9699   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    0.9024   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142   -1.5963    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722    1.3364   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612   -1.7262    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   -2.1130   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -1.5846    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414    1.9845   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4223    1.6110    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4361   -0.0650    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4602    1.3564   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60034208

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
21
15
28
36
29
6
3
11
34
25
7
16
26
18
30
23
17
33
31
9
14
10
19
1
24
32
12
27
2
4
8
35
20
5
22
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 0.14
20 0.14
21 -0.29
22 0.42
37 0.15
41 0.15
45 0.15
46 0.15
47 0.15
5 0.14
51 0.15
54 0.4
6 -0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 20 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03940CA000000015

> <PUBCHEM_MMFF94_ENERGY>
51.8847

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17675924297023550041
10411042 1 17978793407890334638
11135609 127 18269550706079854896
11991303 11 17203034275749431207
12730499 353 18340774827221809018
12838862 33 17917986214226787168
13533116 47 18271807891412718762
13668630 136 13110963124228990477
14251757 52 17894348890944708589
14931854 50 18202013126864874280
14933364 13 18411421717918544689
15183329 4 17418097611548892257
17844677 252 18343027683602327625
18335252 114 18201148885166713029
18335252 98 18337962297842278163
20157964 124 18272091578044268750
20281389 69 17895192165419320877
20645477 70 18059866051944740950
21033648 29 18335694000853084545
21285901 2 18200883885526190636
221357 26 18131069311850991049
22224240 67 15068621612952815969
22289505 5 18272934934081393088
23081809 10 16630532808798605779
23424782 7 18339083808725021827
23559900 14 18131068293990675698
29717793 49 17489590030755787359
3004659 81 13470688148269409787
335352 9 18341619201181935246
3545911 37 18340491165969204818
4073 2 18186525440325321899
4340502 62 13190342369926769977
58260988 393 15213007242108019644
59682541 52 17775569723416078414
6025842 7 18201443562978497406

> <PUBCHEM_SHAPE_MULTIPOLES>
446.88
22.02
2.19
1.11
40.11
0.32
-0.28
-10.21
-6.71
-2.17
0.25
-0.51
-0.09
1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.579

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$