54592469
  -OEChem-06192423243D

 28 28  0     0  0  0  0  0  0999 V2000
    3.5263    1.4776   -0.6289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    1.7298    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.1539    0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.4132   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.4794   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.6945    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    0.2173    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    0.3660   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    0.6622    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.4468   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    0.7038    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    0.1375   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -1.2800   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -2.3748    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -3.0416   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -3.3977   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -2.7006    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -0.5467    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    1.1537    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -0.5783   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    2.4092   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    1.5891   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    1.1806   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    1.6542    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099   -0.0770    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    0.7835   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.4836    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -0.4081   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54592469

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.29
12 0.35
13 0.1
14 0.1
15 0.1
16 0.1
17 0.1
2 -0.57
3 -0.51
4 0.05
5 -0.2
6 -0.2
7 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 8 10 11 hydrophobe

> <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>
034103D500000001

> <PUBCHEM_MMFF94_ENERGY>
21.9224

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410008797667924238
11031198 65 18411422765484623325
11206711 2 18053947535080673478
12138202 97 18270126849902907606
13839132 238 17460027384178721685
14648413 74 17829320290196520661
15219456 202 18116431432325396725
15775835 57 18412263951766626253
16945 1 18271508819817469401
18380122 1 18113625556118933637
19021347 11 18340485569241942907
201361 129 18126862507633434673
20645476 183 18188500193431210142
20645477 56 18264774436158340948
20645477 70 18198054778089433031
20711985 344 17834385001520818626
21501502 16 18410568466625378195
21524375 3 18409161138632783938
21930827 45 18196644314422708744
23211744 41 17822287946947905577
23419403 2 17395913817481016090
23526114 1 18267581304111417471
23552423 10 18051696538262179609
23598291 2 17844801482977786637
25 1 18343587330182767428
2748010 2 17116627195274420066
528862 383 18337104545174672930
58051976 100 18188776179592664764
81228 2 17689702486682340707
81539 233 18261108543656997567

> <PUBCHEM_SHAPE_MULTIPOLES>
237.97
4.7
2.61
0.97
0.38
2.14
-0.07
-3.32
-0.57
-0.84
-0.2
0.15
-0.38
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.31

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
