16002
  -OEChem-10091907383D

 38 38  0     0  0  0  0  0  0999 V2000
    4.0522    2.3162    0.2538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6343   -2.3699    0.8757 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    0.5810    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522    1.1283    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5973   -0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    2.5580   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688   -1.0991   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479   -1.7303    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748    0.0282    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    1.6431    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6615   -2.8267   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    2.1736    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.2524   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.4587   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.0760   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    0.6017    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0489   -1.4628   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -0.1075    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710   -2.1719   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -1.4943    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373   -0.7094   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824   -1.8579   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9626   -2.1509    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9239   -0.9640    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    0.8076    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556   -0.3579    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    1.2616    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    2.4440    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9210   -3.6254   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5772   -3.2658   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892   -2.4302   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    3.0086    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    2.5119   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -0.5459   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.0574    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -2.0039   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    0.4199    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -3.2520   -0.3390 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>
00003E8200000001

> <PUBCHEM_MMFF94_ENERGY>
37.7676

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11963389644000070416
10753850 27 18335986450220010531
10939801 23 17914896671697429175
11724838 91 18411699920151573516
12596602 18 17775008955443297907
13533116 47 18410014372440769296
13862211 1 18335141986002351979
13885169 86 10375868602420837403
14211702 104 18411709763958490927
14251740 57 18200606816879821478
14671636 106 18411420592822385470
14848160 23 18334292059234996573
15183329 4 12973881499061276055
15188451 53 18409727339981709625
15880784 105 18341337708028421041
18222031 100 17095529478561233108
20028762 73 18410856525560568034
20526848 3 9655578517805574891
20621476 66 9511461130590269499
21130935 74 18198058085162016746
21197605 99 18342459261634601230
23389318 12 17894919533954567310
23402655 69 8790588304960362120
23559900 14 16588889939583664220
3014063 24 18334574637780977355
5104073 3 18131635564956055777
559249 180 18410294693226149081
5718773 13 18335136475290552347
59682541 35 17917703630452045618
60123966 16 15430329082444444270
7495541 125 17846775208906854216
96874 4 18341045311662390079

> <PUBCHEM_SHAPE_MULTIPOLES>
391.85
20.68
3.19
0.88
28.05
0.31
0.03
19.72
3.21
0.71
-0.02
-0.11
0.03
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.363

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$