7211
 OpenBabel05082101303D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -0.0412    0.9017    1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -2.0790   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -0.1107   -0.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4530    0.5207    0.6744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6775   -0.3925    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    0.8365   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -1.4759    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -0.7858   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    2.1845   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    0.4006   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.2679   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    1.4454    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    0.1262    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.2914    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.9947    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.3615   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.3676    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -2.1800    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -1.4428   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -1.3774   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.7986   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    2.0588   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593    2.7420   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.6534    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    1.0204   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    0.0487   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    1.0270   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -2.1813   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7211

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
24 0.4
28 0.4
4 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00001C2B00000007

>  <PUBCHEM_MMFF94_ENERGY>
12.7415

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17543893625661295863
12716758 59 18340197480194847130
12897270 3 18116720801383464758
15310529 11 17895486838207988082
18342897 96 17386021545757074804
19837323 101 17822303357063690770
20653085 51 17824840948523208932
20711978 78 16772098383342513499
20711985 344 18409440419023631131
21040471 1 18120914136694097129
21930827 45 18341597188577497377
23211744 25 18042406992257875096
23552423 10 18114455665549009074
29004967 10 17203602735470821362
535629 181 17676212398084824006
59915604 170 17244146247423887684
68250623 7 17242741874796165099
9939556 21 18114743729321718542

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.55
1.93
1.34
2.07
0.09
-0.56
-0.35
1.5
-1.66
0.62
0.3
-0.22
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.624

>  <PUBCHEM_SHAPE_VOLUME>
125.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
