52464389
  -OEChem-05112408033D

 44 46  0     0  0  0  0  0  0999 V2000
    5.2903    0.9727   -0.1786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -2.0364    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -1.9748    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.4751   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    0.7752    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    1.9511   -1.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    1.4579    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    1.1025   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    2.1846   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -0.1283    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    0.5411   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.5009    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    3.0084   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    0.7902   -3.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -1.4739    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.3259    2.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    3.0671    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -3.3250    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -3.1479    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.6710   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.9748    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.5490   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.1565    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    0.2695   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.0343   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    0.3416    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -0.2632    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -0.5418   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325    0.9836   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    0.9262    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    3.5868   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    0.3467   -3.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.3450   -3.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    1.8622   -3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    2.3900    3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    3.6981    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -3.8465   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -3.9181    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -2.5706    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -4.1279    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -2.8546    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.3068   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -1.4088    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.1412   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52464389

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.32
11 0.18
12 -0.15
13 -0.15
15 0.66
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.43
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.36
41 0.15
42 0.15
43 0.15
44 0.15
5 0.05
6 -0.57
7 -0.15
8 0.01
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 6 8 cation
5 5 6 7 8 9 rings
6 20 21 22 23 24 25 rings
6 7 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03208B0500000001

> <PUBCHEM_MMFF94_ENERGY>
51.0429

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17688864242453754116
11112241 14 16484706935101366152
11112662 9 15906054512056617241
11370993 70 17896869967953734974
12156800 1 17537953243324939779
12467345 10 16443615814126456002
12539773 59 16907774433101946673
12596599 1 16200424763249127284
12788726 201 17843971334087118824
128993 33 17266966237786010664
13140716 1 17764327414717730290
14787075 74 17987782108224572828
17492 54 18199164283193451644
192875 21 17686038510280503202
20715895 44 17681829610108480693
20775438 99 17336418341275042367
20905425 154 17263586781218377350
23419403 2 17984127429983111495
238 59 17914025828218029989
35225 105 17052772589223622032
392239 28 18130515244717859824
469060 322 17461188657473052554
70251023 43 17483680001222643655

> <PUBCHEM_SHAPE_MULTIPOLES>
488.79
6.39
4.02
2.38
6.37
0.9
0.67
0.35
2.19
-0.2
-1.5
-2.38
-0.82
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.965

> <PUBCHEM_SHAPE_VOLUME>
274.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$