21596
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.8853   -0.8255   -0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -1.3477    1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.7078   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.7337    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -0.3343    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -1.0769   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    1.0359    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.2067    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.0986    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -0.8401   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    2.1248   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    1.6095    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.9876   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -0.0277   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -1.7044   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    0.2374    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -1.4598    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.3346   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -1.0892    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -0.3285   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -2.0607   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.0438    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.2652    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    0.1811    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.0273    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.6673   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -1.8394    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.7013   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404    2.3235    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.0588   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    2.0858   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    3.1084    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    1.8073   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    3.0538   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    1.4422   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21596

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
82
52
47
44
12
3
11
94
32
91
57
40
30
4
103
6
53
75
119
93
86
19
9
13
18
114
46
109
76
2
50
25
48
107
16
26
55
23
58
115
104
105
14
22
99
45
62
113
70
106
42
74
28
60
72
20
27
39
88
34
110
87
90
73
80
24
78
65
8
97
79
36
21
49
17
112
102
108
98
10
51
31
89
68
69
118
5
117
38
63
56
15
29
64
41
101
83
43
81
95
96
7
37
100
35
66
84
61
54
92
33
67
59
77
116
71
111

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
2 -0.57
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000545C00000052

>  <PUBCHEM_MMFF94_ENERGY>
9.4007

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 8358265843118838284
122479 349 18408887334419957306
13081056 2 18342463633604567239
14123255 352 18410008832070094476
14123255 52 18336825299502013307
14123260 362 17560817514625740521
1420 369 8934707916462272685
14252887 29 14201393877171215794
14415576 193 18201442484645930038
15239191 94 8502381026921014284
17834072 32 18339924805743691673
18186145 218 18059305279038481222
18915474 69 10735880586385342096
19107657 162 9007049149950160676
193927 3 10519688034426442077
19782 4 18340197514338385504
20112054 13 18040435456182074661
20281407 28 9223232940239411766
20281475 54 9727636115679449774
20645477 56 18340497694288157919
20645477 70 16988294083877082230
20671657 53 13326563030182043754
20871999 31 12895065189930778513
21652331 79 18411984684540521977
23403322 49 9079115557461634833
23559900 14 18059859398956165734
27216 239 18335425655960513113
4028521 119 18341891844893521193
4175511 318 16845288362777610999
548570 60 18272930505516482136

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.31
2.06
0.99
3
1.15
0.08
5.11
0.14
-0.3
-0.2
-0.21
-0.06
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.429

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
