14052
 OpenBabel05082101303D

 38 37  0  0  1  0  0  0  0  0999 V2000
    4.3095    1.8292   -1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.8249   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -0.5595    0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    0.5535    0.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    0.1563    0.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0511   -0.1553    0.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6616    0.3751    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -0.3841    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.8246    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.8288    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    1.0704   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -1.0693   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -1.7487    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    1.7530    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265    0.7692    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -0.7687    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    0.9996   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    1.0292    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.0440    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -1.0012   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.1671   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241    1.1646   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.4364   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -0.2615    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786    0.2681    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    1.4405   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.8252   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    0.4973   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -1.8264   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.4965   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -1.1727    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -2.3738    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -2.4144    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    1.1771    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    2.3802    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741    2.4168    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3188    2.3477   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -2.3437   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14052

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
7
69
89
52
35
86
31
91
94
3
70
50
71
40
4
83
42
76
78
62
84
98
79
43
21
18
19
59
74
37
5
87
34
85
15
12
65
92
96
27
10
39
93
53
20
41
6
14
95
9
29
2
45
49
56
64
8
47
97
61
33
57
28
60
13
30
54
81
44
75
25
67
66
72
68
88
36
73
16
11
48
63
22
77
26
38
51
82
46
23
90
55
24
32
80
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.28
12 0.28
2 -0.68
21 0.36
22 0.36
3 -0.9
37 0.4
38 0.4
4 -0.9
5 0.27
6 0.27
7 0.27
8 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000036E400000007

>  <PUBCHEM_MMFF94_ENERGY>
7.8747

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413102853611648835
10680689 15 15430037664866225979
10912923 1 18410855468718096554
12616971 3 18334296439732152593
13167823 11 18410572889982744146
13760787 5 18186519903747804309
15375358 24 15697991907965799298
17834072 33 18410575119365760757
18186145 218 16732702752965245544
19026448 5 18410856568229724198
19050596 39 18411981338597149882
19422 9 18410853274058594375
19433438 15 18412266116525075801
1986462 14 18060699502979788645
20279233 1 15769773546070535133
20281475 54 18410006645804834827
20645477 56 17846505799152543833
20645477 70 17748827406370088242
23402539 116 18341887472521576078
23402655 69 18341338837726145196
23503953 91 18342737364723633904
23532345 12 18411133602721979786
23557571 272 17060074643876317565
23559900 14 17346048762053686886
23598291 2 18408881836761656751
268830 7 18259703397703514088
5104073 3 18410575097547981728
522135 26 17822295661046681770
573450 72 18272363157595580123
633830 44 18187370908541726386

>  <PUBCHEM_SHAPE_MULTIPOLES>
266.41
11.58
1.77
1.2
0.02
0.01
0.09
0
0.84
0
-0.11
0
0
-3.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
484.597

>  <PUBCHEM_SHAPE_VOLUME>
171.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
