16324405
  -OEChem-04232403353D

 50 52  0     1  0  0  0  0  0999 V2000
    0.6199    0.4655    2.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -4.3925    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    1.6885   -0.7859 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8368    2.8817    0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    0.4307    0.5565 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -1.9811   -0.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    1.8699   -0.1167 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.6681    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5481   -0.6553    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574   -1.4099    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    1.4580    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.5907   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082    0.8536   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    2.8194    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.6260   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.3492    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    3.5726   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    2.9762   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.1280    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.0045   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.0802    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.1850   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    0.9002   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -3.1562   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -0.2325   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -3.9835   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -5.1767    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    1.2681    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -0.4517    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -1.2870    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -1.6247   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -2.3739    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569   -1.0609   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -0.6144    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    0.3064   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    3.3002    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    1.1761   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    4.6241   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    3.5622   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    1.9568    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.8496    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -2.0503   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -2.8964   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -3.7651   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.4055   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104   -3.3973   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -4.8690   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -4.6091    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -6.0967   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -5.4441    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 41  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
16324405

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
11 -0.14
12 0.14
13 -0.14
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 -0.15
19 0.09
2 -0.56
20 0.1
21 -0.15
22 -0.15
23 0.13
24 0.37
25 -0.15
26 0.28
27 0.28
3 -0.52
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
41 0.4
42 0.15
45 0.15
5 -0.73
6 -0.87
7 0.91
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
6 11 13 14 15 17 18 rings
6 19 20 21 22 23 25 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00F9173500000001

> <PUBCHEM_MMFF94_ENERGY>
80.0011

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187923920284222749
10675989 125 17978507529732953537
10688039 33 17691127454021567626
11370993 70 18410293566921558783
11720765 8 17184452232027494220
12422481 6 13335000674002756804
12553582 1 17045162792039210139
13402501 40 18057051417883788547
14114206 34 16773518780894079977
14468879 13 18188498969370727691
15463212 79 18261668263689887835
17980427 23 17530974613043266156
21033648 144 18127695048758485904
21033648 29 18342167895342913904
21641784 216 17617674588459540084
21859007 373 18335691695231476524
22393880 68 18340211778141073294
23559900 14 18051685555851566203
238 59 18127968620726171255
3472631 163 17676485012966639397
469060 322 17761514868221770354
633830 44 17487641670228765672
7399639 24 18263099772611738907
9925002 15 17760943130621965900
9981440 41 18335134259456368299

> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
10.35
5.47
1.46
5.04
7.36
-0.4
-11.33
3.6
-1.23
1.13
-0.41
-0.08
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100.088

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$