7009611
  -OEChem-06042102473D

 39 38  0     1  0  0  0  0  0999 V2000
    1.1505   -2.0168    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    2.3827    0.4234 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4257    2.5942    0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.4882   -1.3884 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4104    0.5355   -1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -3.2673    0.1642 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.2719    0.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3074   -0.0532   -0.1561 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4483    0.2069   -1.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351    2.0069    0.0143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.9539   -0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4637   -0.9656   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -0.5693    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.4415    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    0.4590    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.4149    0.7745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7982   -0.1936    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    1.9476    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4306    0.7109   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2563   -0.0375   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -2.1558   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.0540   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -1.4040   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.1486    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -1.4572    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -3.6248   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -3.2095    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -3.9758    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.3584    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    0.7134    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.2135    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    0.0995   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -1.2716    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.2348    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -1.0049   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -0.7369   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2642    0.7682   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    2.4241    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438    2.5833   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
7009611

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.97
11 0.56
14 0.57
15 0.33
16 0.19
17 -0.11
18 0.91
19 1.2
2 -0.9
20 0.91
26 0.45
27 0.45
28 0.45
3 -0.9
32 0.37
35 0.45
36 0.45
37 0.45
38 0.45
39 0.45
4 -0.9
5 -0.9
6 -0.85
7 -0.73
8 -0.84
9 -0.97

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
1 9 donor
3 2 3 18 anion
3 4 5 20 anion
4 8 9 10 19 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006AF54B00000001

> <PUBCHEM_MMFF94_ENERGY>
24.1976

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187083936518657761
10693767 8 17916582020980830831
11089746 13 18411128143533651399
12011746 2 18335423447972822141
12596602 18 14273461362297728741
13911882 115 7853573526175410452
14123255 52 18410849997346629379
14251751 18 14333116495011956405
14341114 328 14273740676451851684
14528608 73 18412255134942481581
15238133 3 18113328692042410336
15342816 4 12535359990747117434
17834072 8 18272656744511732854
18186145 218 18271816768962179962
21069387 34 14979694186213710342
212847 35 18259702289881175882
21315764 119 16343428298257438125
21524375 3 18335422352703777851
221357 26 18272369741717466077
22224240 67 11314320489762492604
22393880 68 18272362071459419085
23558518 356 17973439103140657642
2637199 183 18410294696418771243
3060560 45 18201998807053571294
465052 167 11383834844823015428
474 4 18411410692785085747
633830 44 18338227275437582966

> <PUBCHEM_SHAPE_MULTIPOLES>
357.34
12.18
2.6
1.26
14.6
0.25
-0.27
-5.83
-5.38
-0.48
0.73
-0.89
0.1
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.417

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
