16002
 OpenBabel05082101303D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -3.9908   -2.3654    1.5918 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214    1.7119   -0.5003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8274   -0.3171   -0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -0.7013   -1.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -0.8165    0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.3831    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    0.2109    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.5721    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909   -0.7965    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -0.9395   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    1.4703    2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.0686   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -1.1311   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.3843   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.2428    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.8575    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.9767   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -0.2525    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    1.5814   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038    0.9668   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164   -0.1718    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669    0.3422   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    2.2484    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    2.0193   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -1.7513   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -0.9851    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.0788    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -1.9325   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    0.9302    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    2.4744    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.9761    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.0405   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.9486   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -2.2045   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -0.8921   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    1.4735   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -0.7311    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    2.5324   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16002

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.28
12 0.28
13 0.34
14 0.66
15 0.08
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
3 -0.56
36 0.15
37 0.15
38 0.15
4 -0.43
5 -0.36
6 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
00003E8200000033

>  <PUBCHEM_MMFF94_ENERGY>
42.2845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18412263973800514738
10319926 262 18186802521286257089
10638233 991 15626222442072694370
10730089 47 10159707876417280284
10912923 1 16733275637447229966
10968037 39 13830126170907850229
12236239 1 16660373588308747911
12523318 42 18261961863401746115
12596602 18 17967813886221335488
12616971 3 16081379565378261047
13403585 85 18334858324565495348
13533116 47 18263641780478996930
13685833 64 12251903681145741532
13914758 101 15647043864220205247
14123256 10 14405179560774739908
14251764 18 16660651773625327062
14251764 30 11819282160726362998
14429380 56 17346303904370218560
14528608 73 14261631729594829350
14840074 17 16559032709705044208
15183329 4 16008749117260957026
15348495 7 18334296517632329810
16079462 125 18413384324119182564
17857418 61 15647048292088835530
18335252 114 16988843883262842264
19489759 90 18186242827086727515
20554085 129 18261382322368682491
21150785 3 16773790394710216069
21267235 1 12031775977893626325
21315763 178 16008742524897231338
220451 1 15213027067840450978
23035841 295 10735876162067776701
23081809 10 16588317123736780398
23402539 116 18040722471935889143
23559900 14 18263096426305019526
2767999 5 16845289445636759946
2916195 48 18343581836935257748
300161 21 18261110742828212455
312425 54 17749102305925721442
328310 630 17132124545516906417
33382 64 12685088168967234812
33532 11 12179849398512151569
345986 75 15647598005196209068
397830 11 18269278027021417834
4325135 7 15482670161095837028
465052 167 12829207763710977040
5104073 3 16951142783842917245
5364581 5 18192433184604016313
9995097 60 18342738546293314312

>  <PUBCHEM_SHAPE_MULTIPOLES>
391.85
19.58
1.82
1.42
15.67
0.23
-0.24
-7.38
-4.7
-2.26
-0.58
1.73
0.04
2.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
766.854

>  <PUBCHEM_SHAPE_VOLUME>
236.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
