16899
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.9950   -1.3243    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.9001    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    0.2367   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -1.5238    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    1.4379   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -2.1069   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.0635   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.7719    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    1.4034    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    0.1341    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.1922   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -0.5237    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.6738    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    0.6005   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.1447   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -2.3686    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -0.8862    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    1.9322    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    2.1579   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.5331   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -2.9261   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -1.4066   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    0.3056   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.6428    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    2.2235   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.7102    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    0.6759   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  3  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  3  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16899

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.14
11 0.5
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
5 0.14
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000420300000062

>  <PUBCHEM_MMFF94_ENERGY>
19.1317

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 18336251431626103538
14577589 140 18409448072660536501
17834074 16 18410855495052649456
18342897 137 18339352050305632445
20201158 50 18413108338052647382
20645476 183 17167860846646424571
20711985 365 18409731763693003557
20871998 184 18413392020589729333
22713019 99 18341316839256842901
22959321 94 18335689504407258986
232386 152 18410015463715546236
23552423 10 17901669598381524845
23598291 2 17822306664273411884

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.02
2.21
0.77
4.61
0.34
0.01
1.97
-0.21
-0.43
0.18
-0.31
0.18
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.383

>  <PUBCHEM_SHAPE_VOLUME>
137.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
