39733771
  -OEChem-06192423213D

 24 24  0     0  0  0  0  0  0999 V2000
    0.9481    0.1975    0.7245 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.8485    1.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.5817    0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.0940    0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -0.1948   -0.7928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.2493    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    1.1924   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -1.2978    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.1786   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.1797   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -0.2537   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -0.2203   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -2.0292    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.4504   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.0703   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.1639   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -1.1998    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -2.2695   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    1.9602   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    1.4077    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331   -0.3520   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -0.1884   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.2646   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    0.4592   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  3  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39733771

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.33
11 0.31
12 0.36
2 -0.65
3 -0.65
4 -0.85
5 -0.56
6 0.36
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 acceptor
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>
025E4A0B00000001

> <PUBCHEM_MMFF94_ENERGY>
7.1284

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.314

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18201433641382049002
12716758 59 18409166653434017635
12897270 3 18335138717310563735
12932764 1 18261100881646312097
14993402 34 17894908529794303949
15219456 202 18130784624322813984
15775835 57 17967814895032078685
16945 1 18340756066783145123
18186145 218 16878236328595276846
20201158 50 17917717885137316558
20281407 28 17060623269891890566
20645476 183 17603863416861075159
20671657 53 17632591435154383628
20711985 344 18271242695149255633
21061003 4 17060068037883910662
21119208 17 17894916217474696294
21293036 1 18342741810215095820
22926399 65 18338519620945157013
23402539 116 18334573517068651292
23552423 10 18041836350176288461
23559900 14 18271525300361481670
2748010 2 18193825171136075889
5084963 1 17346595296436412959
528716 315 18113625603010198127
8030462 33 18040985255103982067

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
5.86
1.37
1.14
2.04
0.15
0.24
-0.45
-2.1
-0.77
0.18
0.67
-0.06
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.369

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
