61072
  -OEChem-10271500193D

 37 37  0     0  0  0  0  0  0999 V2000
    3.1615   -1.1949    0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -1.1061   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659   -0.6040    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    0.7253   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    0.0325    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    1.7881   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.3372    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -1.6829   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.2565    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -0.3844    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    2.5053    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    0.2842   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.1905    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    0.6507   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    0.0960   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -0.4849    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.3470   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    1.0344   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    0.6313   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    2.1214    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    2.6571   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -0.9057   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -2.1611   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -2.4434   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -2.9710    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -2.8302    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.8770    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -1.2531    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.9748   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    2.2442    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    3.2664    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.1373   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.6672   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    0.6870   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.0568    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    0.7263   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.9190   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  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 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  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61072

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
14
16
8
11
19
6
18
4
7
13
17
10
1
12
2
9
3
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
28 0.15
32 0.15
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000EE9000000005

> <PUBCHEM_MMFF94_ENERGY>
32.0906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410858771981132854
10680689 15 18201726184500076438
11680986 33 18124308561365851161
12932764 1 18060133271613590850
13024252 1 17894349995151840387
14911166 2 18412255143332170517
15669948 3 18341606014693287446
16945 1 18271512161792532107
18186145 218 17240478118136581034
187816 3 18410851054008752365
200 152 18335419093097399966
20279233 1 17418376891839447742
20300324 65 18342739624076917436
20510252 161 18342179908144342513
20645476 183 18040150708619671379
20645477 70 17417540103582987550
20871998 184 18272938215093307975
20871999 31 18409721876989128533
21029758 27 18335426802653672301
21267235 1 18337682987185692730
21339142 51 18409731802347332445
21524375 3 17980757147660820489
2297311 6 18271822223918668916
23402539 116 18272363153184587949
23557571 272 18272943713005154044
23559900 14 18413385424406179448
2748010 2 18051118500436846033
3312278 4 18334580169783185906
4028521 119 18409444756750754700
4175511 318 18409164398486510413
474 4 17313957449603085700
559249 180 18266175020798702454
81228 2 18271255910536798272
9709674 26 18340494382921367174

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.84
2.17
0.95
11.31
0.36
-0.13
0.01
-1.38
-1.76
0.33
-0.25
-0.34
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.245

> <PUBCHEM_SHAPE_VOLUME>
179.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
