62333
 OpenBabel05082101303D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -0.7062    1.6731    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.6725    1.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.1165    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -0.1166    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    1.8300   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.8300   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.6933    1.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3246   -0.6928    1.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1930    0.9642    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.9641    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    0.2812   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.2817   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -0.7257   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    0.7250   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    0.8390    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.8372    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.1178   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    1.2971   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -0.1182   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -1.2977   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.5920    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.6024    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.6282   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240   -0.5865    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -1.7463   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.6276   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    0.5858    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.7456   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  8 10  1  0  0  0  0
  8 16  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62333

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F37D00000003

>  <PUBCHEM_MMFF94_ENERGY>
10.0595

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 15697997426977675730
10726558 24 17676209061053750066
10857977 72 11455903463430146754
10922049 32 15647057048983664226
11031198 65 17458058248868242251
11132069 177 11241974776116987657
12808571 1 15719386265332776079
13549 16 18411136917925010126
14943859 89 17530685419914923476
15207287 21 15770059436241978013
15775835 57 16732698367724489117
16945 1 18410856563934757194
17834072 14 17561361798962399244
18186145 218 18334296504236030073
18511873 20 18410856585409593684
19837323 101 17316195023925475443
20473742 2 14188989207585894338
20653085 51 17241618379902469060
20671657 53 17489875950892098884
21501925 9 10591759918025986655
22802520 49 18045506575455179389
23402539 116 17775008938089543168
23532345 42 11312058772389350572
23559900 14 18060135483943735048
25 1 17603864490006416915
3086196 2 14404914556718307290
347723 3 18410855417178488832
430814 3 15430304875776394601
528886 8 17749381594072942440

>  <PUBCHEM_SHAPE_MULTIPOLES>
252.9
6.24
1.62
1.4
0
0
-0.29
0
4.15
0
-0.16
0
0
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.576

>  <PUBCHEM_SHAPE_VOLUME>
154

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
