222395
  -OEChem-06201303093D

 36 36  0     1  0  0  0  0  0999 V2000
   -5.4841    1.4889    0.8937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -0.2039   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -1.7864   -1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -0.9870   -0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9936   -0.0866    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    1.0858   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -2.1741    0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    1.9527    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -3.1387    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    3.0930   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.8528   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.2688   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -0.3043   -1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    0.2896    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.2428   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    0.8366    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    0.8132    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.3516   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.3167    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -0.6672    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.7044   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.6978   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -2.7588    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -1.8036    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    2.3651    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.3403    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -3.4905    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -2.6778    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -4.0122    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    3.7002   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.7116   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    3.7440   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.7428   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    0.3083    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.2183   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    1.2752    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
222395

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
65
58
73
49
40
38
77
12
64
56
86
39
13
37
63
10
75
28
83
60
18
6
82
67
33
23
66
51
35
34
2
42
50
68
22
16
76
87
81
45
36
14
3
31
62
27
52
8
9
20
72
32
41
43
47
80
7
24
57
85
4
26
70
69
53
15
21
59
29
30
11
55
5
79
46
84
78
19
48
44
71
25
17
54
88
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 3 acceptor
1 9 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000364BB00000001

> <PUBCHEM_MMFF94_ENERGY>
33.5555

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17346597478074396249
12390115 104 18118134795159793668
12644460 14 18261668178265211090
13533116 47 17969228824431429923
13631057 29 18122898996102062231
13675066 3 17313672530035716277
13828863 39 15938959962230877380
13955234 65 18188208698137919650
14123255 52 18336545023132557484
1420 369 10665214965425957608
14251764 38 18050283666138018445
14774955 27 18413388726730050061
15142526 21 18264488562765718056
15342168 16 18412266146605931197
15534591 1 18270961383586848590
15806764 133 14979667858027438147
15842332 3 18128511869316608918
1813 80 17910392784782899774
19784866 34 18337953497459238360
204376 136 18188207723259035296
21524375 3 18341325708459111414
21618674 25 18113903770703686243
21756936 100 18193841672701477792
22182937 141 17903076982266592616
2255824 54 18339357453612471754
23532345 1 18334294253778519272
268830 7 18337951165518830473
283562 15 17830730225055227314
31174 14 18042964272854868170
3472631 163 17988648531486824821
38570 142 18338815489106291484
394222 165 18411415107748027538
4409770 3 15533361688405481814
474 4 18336260236709590456
6049 1 17241886476045549046
633830 44 18412265069011900950

> <PUBCHEM_SHAPE_MULTIPOLES>
339.98
10.42
2.86
1.3
2.2
0.42
-0.15
-9.34
1.7
-5.38
0.49
0.76
0.34
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.252

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$