11409
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.4186    1.4553    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -0.5032   -1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    1.8589   -1.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.2295    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -0.5560    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    1.2213    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -2.0167   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.2493   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    0.2188   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.1351    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -1.1885    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -1.3747   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -0.4500   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.8891    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.3389    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.0782   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    1.4267    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.9177   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.6768    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -2.2612   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -2.2284   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.2892    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -1.7427    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -2.0495   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11409

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
114
49
117
108
85
69
47
123
40
115
83
71
33
7
63
9
95
109
39
27
78
51
128
22
81
96
79
44
57
106
121
102
35
42
29
17
77
55
92
110
54
90
112
89
84
66
120
61
70
86
15
58
94
93
73
88
34
23
122
82
28
20
87
5
101
41
113
111
37
24
125
56
30
103
68
126
2
119
72
48
97
91
31
12
26
8
60
50
75
67
59
19
124
13
99
98
3
32
74
65
104
16
14
127
38
64
10
116
4
76
100
6
21
25
80
11
43
53
36
45
46
18
52
118
62
107
105

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 -0.15
11 -0.15
12 -0.01
2 -0.28
22 0.15
23 0.15
24 0.15
3 -0.57
6 0.28
8 0.81
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
5 2 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00002C9100000031

>  <PUBCHEM_MMFF94_ENERGY>
18.2351

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17603581924324622163
15276787 5 15697726908758183114
19766037 51 18336278876757041134
20281407 28 18411700976343970874
20361792 2 18261111906394746855
20645464 45 10879994683244027672
20645477 70 18265601259943020967
20653085 51 11530754869301398208
20671657 53 17385724695002886708
20711983 138 18334298677642229043
20711985 344 17968924284889748837
20871998 22 18335983159373228544
21028194 46 9583516538167902088
21061003 4 17917989434945486482
22445834 79 17844811575612835755
27216 239 9438243543137282638
449060 23 18407761438892666618
81228 2 18041825234511555733

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.72
1.94
1.08
3.81
0.01
-0.07
-4.3
0.22
0.7
-0.29
-0.52
0.18
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.663

>  <PUBCHEM_SHAPE_VOLUME>
135.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
