439224
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.9725   -1.7431   -1.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.7548    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -2.5510   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -1.0674   -0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.6760   -0.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.7999    0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.6585   -1.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -1.5788    0.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7449   -0.5463    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.7139    0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.6936    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -0.1919   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -2.0057   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    2.0016    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    1.3120   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297    1.9706   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -2.4746    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -0.2826    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -0.9784    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.9872   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -0.4372   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.7369   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.1165   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    1.6331   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.8475    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    2.4196    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    2.2401   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    1.1862   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    2.6578   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -2.0344   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439224

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 -0.33
11 0.57
12 0.06
13 0.66
14 0.08
15 0.27
16 0.04
2 -0.57
20 0.37
23 0.27
26 0.15
27 0.15
28 0.36
29 0.36
3 -0.57
30 0.5
4 -0.73
5 0.03
6 -0.57
7 -0.99
8 0.36
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 cation
1 7 donor
3 1 3 13 anion
3 5 6 16 cation
5 5 6 10 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0006B3B800000014

>  <PUBCHEM_MMFF94_ENERGY>
20.0621

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17763752382836182131
13296909 8 18198600268694711178
14251711 518 18261682549019814528
14614273 12 18130515226989454810
14817 1 15263175831357920531
15279308 10 18260829306553394522
15775835 57 17969512519505467948
15848702 105 18189033387814216879
16945 1 18339354176208968547
17775402 16 17758959616109093652
19868273 325 18197785602954825242
20645476 183 18190175694037401891
21296965 12 18264224529445051905
21524375 3 18117284640099717176
22802520 49 17917723391712618678
22889148 1 17561072622750806750
23419403 2 16824670406828313612
23557571 272 18130499859749119682
23559900 14 17845649228466699754
2748010 2 17983273105153284267
3060560 45 17619903963916708639
353137 74 18045499965663904732
430814 3 18120369865379437647
5845 1 13262980523289573963
7364860 26 16834016977139553899
81228 2 18200865288006776955

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.74
4.18
2.97
1.36
3.08
0.2
0.08
1.29
-0.67
-2.04
-0.6
0.16
-0.22
-0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.036

>  <PUBCHEM_SHAPE_VOLUME>
169.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
