43192440
  -OEChem-04262417523D

 31 32  0     1  0  0  0  0  0999 V2000
   -3.8406   -2.9701   -0.1983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.7170   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -0.2110    0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    2.1883    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    0.4398   -0.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1712   -0.0263   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -0.0863   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    1.0441    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    1.9267   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161   -0.8051    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -1.2763   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.7048   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    0.9204    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -1.4289   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -0.3401    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   -1.3874    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    0.3563   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.2049    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    0.9641   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.5263   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -1.8624    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.3678    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    3.0883    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -2.1095   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    0.3483   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -1.1656   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    1.7612    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686   -0.4692    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -2.4507    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0378   -1.3044    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   -0.9266    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43192440

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
11 -0.15
13 -0.15
14 0.18
15 -0.15
18 0.36
2 -0.57
23 0.37
24 0.15
27 0.15
28 0.15
3 -0.9
4 -0.55
5 0.47
6 -0.14
7 0.27
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 4 5 6 8 9 rings
6 6 8 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0293107800000001

> <PUBCHEM_MMFF94_ENERGY>
27.6712

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18409728460857585854
11769659 78 18338518667931493357
12553582 1 18334002891592232811
13140716 1 18342746260139052089
13214271 11 18272929384434786764
13288520 33 18410293601181102598
13740256 8 18409450331897892526
14178342 30 18059030405605878411
15375462 189 18186803573452887978
15415430 10 18410854390845186246
16945 1 18270136642718570509
17804303 29 18272653445649957824
1813 80 17749686090554577046
18186145 218 12901552359689194966
200 152 17240767251018706106
20281475 54 18336267941469365572
20600515 1 18201169758096101772
21267235 1 18409457989545064963
21501502 16 18196664097390415509
21650355 55 18413107238588628745
2297311 6 18271536295403711742
23366157 5 18043815505361171940
23402539 116 18409725145369823246
23557571 272 18058743377563385236
23559900 14 18340195392661594713
23622692 118 18270958080846772863
25147074 1 18268728262707291789
335352 9 18410856564836772391
43471831 8 17619909895108834144
5104073 3 18271813470247799513
5486654 36 18188501275689570907
5902787 121 18410576227129654402
7364860 26 18126850631785155793
76465 3 18339641269235316167
7970288 3 18338231682238708470

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
9.95
2.63
0.74
15.24
0.17
0.01
-7.85
1.73
-1.93
-0.11
0.06
-0.03
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.949

> <PUBCHEM_SHAPE_VOLUME>
183.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$