5962
 OpenBabel05082101303D

 24 23  0  0  1  0  0  0  0  0999 V2000
    2.8233   -0.1366   -1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    1.6808   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    0.4648    1.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    0.8866    0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -1.1840   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.5689    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -0.2943    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.3807    0.8297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8523    0.0328   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    0.4995   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.1057   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.6792   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.1948   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468   -2.1995    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.6846    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.7721    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -0.7537    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -0.8895   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    0.5462   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    1.1869    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -0.0928    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    0.4051    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    1.0510   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    0.4605   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  1  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5962

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.66
2 -0.57
20 0.36
21 0.36
22 0.36
23 0.36
24 0.5
3 -0.99
4 -0.99
8 0.33
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 10 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0000174A00000043

>  <PUBCHEM_MMFF94_ENERGY>
7.103

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13117998881854909551
12932764 1 16732974285493813231
13549 16 18200326428608918814
14390081 3 18334009523406378765
15775835 57 18040718094862957005
170605 34 17458347441879961311
20201158 50 11743838071112437493
20653085 51 18042983153594073724
21040471 1 18269821163847668875
5084963 1 18272652397799360727

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.09
4.61
1.37
1.11
3.89
0.05
0.28
-1.67
-1.07
-0.28
-0.08
-0.43
-0.06
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
340.075

>  <PUBCHEM_SHAPE_VOLUME>
115.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
