55634768
  -OEChem-04232416133D

 51 53  0     0  0  0  0  0  0999 V2000
   -4.5264   -1.1392   -0.6308 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -1.6355    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400   -0.8170   -2.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.9928   -0.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832    3.8888    1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -0.7361    1.2619 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4974   -2.4511    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -2.2079   -0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    2.6961   -0.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    1.6461   -0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -1.2762    0.5136 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9600   -1.9045   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.5064    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.0989   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -3.7087    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398   -3.4795    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    0.2874    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    0.8540    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    2.0211    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    1.9799    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    2.9229    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    3.5071   -1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831    3.0033   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.9221   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    1.5012    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.3857   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455    0.7728    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -1.1142   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.5350    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -1.7122   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -1.0226   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -1.6409    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -2.7430    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -2.8660   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -3.9572   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -4.5995    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -3.9077    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -2.6799    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -4.3847    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    0.5033    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    2.6717    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    4.5414   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    3.4850   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.9000   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    3.0515    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    3.6650   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    1.1878   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.5156    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -0.8493   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    1.2558    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551   -2.1304   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
55634768

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
27
70
16
80
51
7
44
108
67
87
93
61
19
99
77
94
106
4
72
69
97
57
39
17
95
45
100
79
84
90
92
25
103
12
75
46
29
98
58
109
88
62
64
43
41
78
102
65
21
9
14
49
105
48
30
96
40
53
60
76
110
54
83
85
55
112
33
26
66
35
86
22
11
71
34
37
2
59
20
3
15
63
101
50
42
107
8
6
89
91
10
111
73
38
36
81
13
56
32
24
5
104
31
28
74
68
18
47
82
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.5
10 -0.87
11 0.91
12 0.36
13 0.36
17 0.08
18 -0.15
19 0.05
2 -0.65
20 -0.15
21 0.71
22 0.3
23 0.37
24 0.1
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.13
3 -0.65
4 -0.28
40 0.15
41 0.15
44 0.37
47 0.4
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
6 -0.52
7 -0.52
8 -0.85
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 9 donor
5 4 17 18 19 20 rings
6 24 25 26 27 28 29 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0350EB5000000001

> <PUBCHEM_MMFF94_ENERGY>
53.6656

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.075

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18200036114758551417
10483366 6 18190440711659940141
10794284 68 18053954120199436252
10864689 126 17043460735533891038
11211813 140 17969480672697489226
12522641 33 17757259389567493493
12838863 1 18341037606021647399
13165053 137 18343584036418677343
13947930 73 17387724757993368947
14026016 164 18407759231633021346
14114207 22 17826784838290164381
14117953 113 18263928743970212165
14725015 67 18411133671652498499
15326923 133 17840027334776638582
16110190 28 18410862062062945828
16120349 306 18267305335261538785
17627616 140 17971747770562586379
20501277 246 15659474156362669306
229767 44 18411422774048151778
238918 7 18129952156903686854
3383291 50 18410293657475360771
373842 8 18337958994769574190
508706 21 18340785761728620294
56638632 33 17845365712520986401

> <PUBCHEM_SHAPE_MULTIPOLES>
545.52
14.3
5.19
1.4
21.02
0.47
-0.03
-7.21
3.06
-2.72
0.53
-0.93
0.03
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.886

> <PUBCHEM_SHAPE_VOLUME>
310.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$