70165460
  -OEChem-04192400083D

 53 56  0     1  0  0  0  0  0999 V2000
    2.5579    1.3129   -1.7644 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    2.2084   -1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -5.0728    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.0379    0.5278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    1.1545    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -3.1761   -0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    1.3313   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    0.4711   -0.5262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6568    0.5804   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    1.4150    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.8754    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080   -0.8402   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -0.0002    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    1.9776   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    2.5873    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    2.3607   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    3.4112    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    2.9579    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    4.0084    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    3.7819    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -0.2753   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -1.1050   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.6864   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -2.3457   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -1.9271    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -2.7569    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -4.4443    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -5.0150    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    2.3327   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665    0.2694   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.5302   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111    1.1165   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    2.0259    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    1.9020    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -1.6963   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -0.9948    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -1.5814   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624   -1.0385   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -0.0930    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7952   -0.1714    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.0502    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    3.6033    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    2.7959    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    4.6509    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    4.2472    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -0.7982   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -0.0541   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -2.2461    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -3.7019    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -2.8084   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -5.1207   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -4.3515    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -5.9982    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 27  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70165460

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
84
118
126
108
62
81
143
45
85
93
76
114
79
97
112
117
135
106
105
139
70
55
61
3
38
48
146
31
75
23
124
131
82
86
39
17
92
22
132
90
98
59
80
121
115
67
64
2
71
69
89
120
95
133
21
57
66
63
60
35
44
116
26
83
91
125
144
52
15
40
73
51
145
56
9
140
100
65
18
42
96
113
94
68
123
25
46
127
24
33
54
138
109
130
58
4
119
49
37
110
13
101
34
53
128
47
87
141
129
107
78
104
137
12
29
19
6
41
74
16
111
11
102
30
142
77
103
5
36
88
27
136
7
28
50
43
134
32
72
99
20
8
147
10
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.2
11 0.27
12 0.27
13 0.27
14 0.54
15 0.09
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.1
22 -0.15
23 -0.15
24 0.12
25 -0.15
26 -0.15
27 0.57
28 0.06
3 -0.57
4 -0.81
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.37
6 -0.55
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 15 16 17 18 19 20 rings
6 21 22 23 24 25 26 rings
8 4 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042EA3D400000001

> <PUBCHEM_MMFF94_ENERGY>
82.4394

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17116362763181685953
10064457 181 18122636208116463300
10074138 170 17189498376546451504
1100329 8 18411136983114663614
11014199 57 17472984999626269923
11370993 70 18054502788305357857
114674 6 18411698824391503100
11552529 35 17331392078803379710
12128747 34 17900861217555816513
12156800 1 16336065134367021202
12553582 1 18197790898702203381
12788726 201 17404871349675604981
13140716 1 18410860970602864087
13533116 47 18342177808680748949
13561361 72 17545325640751380867
13583140 156 18129659828782346541
14178342 30 17760927746318182220
14251757 5 15674089272492904990
15927050 60 18126282193628025292
19315092 285 18059278955605800293
20764821 26 17037272142626448095
20775530 9 17685498650092351130
23559900 14 18260544528768497845
238918 7 17335346420832756674
3052486 1 17469326293523052572
392239 28 18198892635856132104
4058900 60 18197506335882546656
4616759 239 16395740608928662874
463206 1 18265618680293800907
508706 21 17762906863048040398
5309563 4 18196648506057802815
563151 40 17612307855648092504
653340 110 17548137091935916786
79837 15 17979915243739146785
9777508 108 17906736152225576826
9896288 288 17624408685395732402

> <PUBCHEM_SHAPE_MULTIPOLES>
553.39
8.36
6.9
1.45
8.71
7.26
-0.07
-1.72
-0.06
-5.17
3.39
-0.03
-1.05
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.361

> <PUBCHEM_SHAPE_VOLUME>
309.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$