11550267
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
    2.2421    0.5877    0.0443 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635   -0.6592    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -0.7815    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.8362   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.1043   -0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.6960    1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    1.0510   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -1.1896    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -1.6466   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.8816    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.2718    0.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4923    0.0300   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    1.5815    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -1.0108   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -2.6149   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -2.2693   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -2.6014    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.2879    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -1.8017    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    1.7328    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    1.5755   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    2.4349    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -1.5855    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.6781   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023    2.5968    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  1  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11550267

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.28
11 0.34
12 0.57
19 0.37
2 -0.55
23 0.4
24 0.5
25 0.5
3 -0.68
4 -0.57
5 -0.77
6 -0.77
7 -0.7
8 -0.73
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
4 1 5 6 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00B03E3B0000004C

>  <PUBCHEM_MMFF94_ENERGY>
-11.2871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17676212359841672075
12696612 119 18186806850570904989
12932764 1 17561073696919826591
14325111 11 18411420600805041425
15775835 57 18411420622163891864
16945 1 17895464920931854278
17834072 14 9151174225388781022
18186145 218 17704079507490430608
20233049 118 18341897351242061384
20671657 1 18342172220284991490
21028194 46 18342463659384920587
21524375 3 18341049704770004622
23235685 24 18411136930999835316
2748010 2 17970896770142291870
449060 62 18335425647064467335
7364860 26 18198911305261907143
81228 2 17761200416596546906

>  <PUBCHEM_SHAPE_MULTIPOLES>
231.19
5.79
1.84
0.96
2.09
0.23
-0.02
-1.93
0.82
-0.43
0.14
-0.29
-0.17
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.276

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
