38090
  -OEChem-10091907443D

 43 43  0     0  0  0  0  0  0999 V2000
   -1.5095   -4.0196   -1.1099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3785    0.5253    0.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.7397    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -0.6005   -0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.5097    0.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.3522    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.9752   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.4699    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    0.8272   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.2270    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    1.7945   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    1.2890    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    0.0774    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    1.9513   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.8967   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845    1.8738   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.6074    3.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.0436    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -2.2808   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    0.4501   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993    1.1246    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.9235   -3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -0.1792   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -0.4467    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.2067    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    2.3189   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    1.4227    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.1358    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.4688    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416    2.5900   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.8538   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    1.6246   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    2.0011   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    0.8356    3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.0680    4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.5594    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.7646   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -2.0875   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.6007   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    0.9565   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.6406    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.1718    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    1.0855    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38090

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
69
28
7
54
67
55
74
61
46
56
51
58
41
17
6
39
10
73
72
57
4
68
22
49
63
50
45
52
30
38
26
59
11
48
37
12
23
21
62
20
71
29
18
2
13
24
47
14
36
43
33
8
9
27
70
35
64
5
32
66
65
3
15
16
42
34
44
60
19
31
53
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.29
10 0.14
11 -0.15
12 -0.15
13 0.36
14 -0.15
15 0.57
18 0.66
19 0.35
2 -0.43
20 0.28
26 0.15
27 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.48
6 0.12
7 -0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
6 6 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000094CA00000001

> <PUBCHEM_MMFF94_ENERGY>
75.7185

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17458912526363940453
11582403 64 16954464258394188349
13004483 165 17836635697464774390
13083527 12 17606991604798657731
13140716 1 16951716720628903353
13214271 11 17530683208249553976
13994607 96 17417535838242729136
14142880 1 18336252526784358454
14713325 29 15267352824745317753
14787075 74 17703781574715856851
14817 1 16589456102093189683
16945 1 17622996903501115623
17492 54 17389902834767173871
17980427 23 17676496038300396517
19765921 60 17773576253190223673
20511035 2 17604735359472619197
20600515 1 17483972844782724247
21756936 100 17275118210257405970
22112679 90 17903942275904564087
23227448 37 18271239551354643936
23402539 116 17240481416650307217
23419403 2 17758146724765948531
23493267 7 16486403266994813349
23559900 14 16808148887132018346
27216 239 18186236234138244752
2748010 2 17898586271361148679
283562 15 18124864905528137442
3729539 64 17908160780552597318
4340502 62 17987256473183759491
59755656 520 18060147517597995154
633830 44 17559406746691694553
81228 2 18194688304617396722
84936 31 17981061725451070511
9925002 15 18048325732148888887

> <PUBCHEM_SHAPE_MULTIPOLES>
411.45
6.64
3.03
2.39
12.35
4.15
-1.24
-3.89
-1.83
-2.35
1.65
-1.45
-1.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.034

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$