25006676
  -OEChem-05102421263D

 62 66  0     0  0  0  0  0  0999 V2000
    5.5382   -0.8128    2.2729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    3.5424   -1.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -1.4954   -2.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4628    1.4701    2.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -0.7610   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.9563   -1.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3554    0.6539   -0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.7346   -0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -1.2095   -2.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6607    3.6144    1.5100 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    1.0322   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.4051   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459    1.2420   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    2.0293   -1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1736    2.7071   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    3.4503   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -0.2221    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676   -1.3219   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    1.0206    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -0.0794   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797   -1.0774    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -0.8238   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.1427   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -1.3498    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -1.1858   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100    1.8396   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.7942   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -1.3724   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.1427    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -1.7049    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -1.4970    3.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474    2.2612    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588   -1.7742    3.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    1.2784    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -0.5438   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -1.1454   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982    0.6180    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    0.9461   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    1.7792   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    1.9806   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    3.0232    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574    2.8572   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    4.1392   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.7843   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -0.8619    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    0.1120    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482   -1.8077   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318   -2.0364   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    1.7286   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8632    1.5117    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    0.5650   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5002   -0.4070   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -2.8191   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -2.7185   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.6052   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2011    1.6056   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855    2.6549   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.9279    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.5615    4.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.0474    4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8360    4.0222    2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6549    4.2521    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 32  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 28  2  0  0  0  0
 10 32  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 29  1  0  0  0  0
 22 25  2  0  0  0  0
 22 55  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 28  1  0  0  0  0
 26 32  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25006676

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
96
28
104
73
63
51
123
113
111
118
132
88
52
139
86
66
43
133
112
79
115
80
81
55
57
44
121
64
130
114
127
77
89
70
46
48
93
135
83
60
56
97
94
119
95
129
49
102
108
107
87
74
98
137
36
18
103
19
122
40
124
120
31
39
53
134
106
14
117
72
84
125
9
138
82
17
30
59
136
27
26
2
69
116
24
92
61
85
11
20
131
13
142
23
101
110
100
22
35
47
68
32
109
38
33
37
78
128
29
54
16
41
67
105
5
3
76
90
141
8
21
58
99
50
126
34
140
65
62
25
42
12
71
4
91
10
6
15
7
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.8
12 0.26
15 0.28
16 0.28
17 0.27
18 0.27
19 0.27
2 -0.56
20 0.27
21 -0.15
22 -0.3
23 0.45
26 0.33
27 0.3
28 0.52
29 0.18
3 -0.02
30 -0.15
31 -0.15
32 0.57
33 -0.15
4 -0.57
5 0.05
55 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.37
62 0.37
7 -0.81
8 -0.57
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 cation
3 8 9 28 cation
5 3 8 9 27 28 rings
5 5 21 22 24 25 rings
6 2 11 13 14 15 16 rings
6 21 24 29 30 31 33 rings
6 6 7 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
017D925400000001

> <PUBCHEM_MMFF94_ENERGY>
61.2215

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.992

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 16154255119275048714
10190108 129 17530969051566902756
10816530 90 18131063848884751464
11399510 152 16805879577274672381
11456790 92 17168688775319771208
1200032 147 18409736183646393678
12403259 415 16917340455559109639
12596602 18 18186799205877797299
12717326 120 12612756779058930856
12717326 69 12396287154216943536
12975358 362 17913219663912502801
13540713 4 15265355145341549438
13627175 4 8286191799836968381
13726171 33 18342184405159847633
13782708 43 11963398436183403215
14251757 52 18412827984004482700
14347329 18 17917993875593829219
146900 427 17676475169059605158
14931854 50 15698002920394185643
15183329 4 15410902881014245686
15238133 3 18271793631989505346
15510800 12 13695593231042300419
15950262 2 18196660803124353852
16994733 274 18269270326377184136
17913733 40 17168133577212470018
19053607 189 17988077786657864833
19304144 158 16051507123696040000
19438510 23 18262234559992102944
1979834 28 16153428324742528086
19958102 18 11455884767780665269
21033648 29 17417797453544039259
21781055 127 18260830458728964092
21796203 349 17315329468242421826
22122407 14 18336834202769017705
23559900 14 13901342750273102414
2747138 104 15357694150091223558
392239 28 17313374699639102030
406291 66 8646497292760069740
4066623 53 15698006254074531696
4093350 32 18260827082135576738
4340502 62 17023452149697270918
5104073 3 17313375781744507602
563151 74 17603590729154895825
5911458 16 18411704304638319877
59682541 52 13686296876596978768
6328613 192 18341331179804588645
6695519 79 17240750817883403707
6698420 124 18042123323349571752

> <PUBCHEM_SHAPE_MULTIPOLES>
633.5
23.07
3.52
2.75
28.54
3.55
-1.27
24.41
-7.25
-3.24
-1.05
1.24
-1.42
-6.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1354.52

> <PUBCHEM_SHAPE_VOLUME>
353.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$