60579588
  -OEChem-05042417293D

 52 54  0     1  0  0  0  0  0999 V2000
   -4.2404   -0.0312   -1.2951 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -3.8338    1.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    2.8158    1.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.4950   -1.3139 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8005   -2.7916    0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    0.8976    0.9696 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    1.8686   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    2.2079   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    2.0434    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    3.6119   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    3.4479    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    3.7943    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4516   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.3013   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -1.8391   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -3.0401    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -3.4920    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -2.2950    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -1.0589    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.8193   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -0.3334    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -0.8639   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -2.1111   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    1.6556   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    1.8220    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    2.5704   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    2.1405   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.5106    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.3701    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653    1.8735    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    3.8014    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    4.3532   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    4.1788    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    3.5257    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    4.8294    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    3.1547    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.5261    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.1641    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -0.6612   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    0.3475   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    1.0551   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -2.2099   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -1.8028   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -4.0726   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -4.1687    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -2.7584    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -0.6621    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -3.7833   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.5490   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    1.1134    1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    2.3152   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    1.9626   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  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 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  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 12  1  0  0  0  0
 11 33  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 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60579588

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
71
97
16
63
7
70
92
95
117
93
21
137
80
110
113
114
136
131
149
128
183
187
89
181
153
48
8
57
94
18
76
175
5
130
67
150
103
49
122
59
17
163
155
54
41
33
39
142
140
157
148
78
15
160
156
69
144
180
162
147
143
6
166
38
13
170
118
77
82
64
42
24
146
171
154
161
61
125
56
86
138
186
60
36
20
152
177
173
133
14
168
83
73
99
85
53
22
32
34
107
104
145
50
124
3
72
102
19
40
111
46
44
91
4
11
23
120
28
52
81
74
164
178
139
29
158
105
31
66
58
35
116
10
119
12
65
129
55
84
167
141
1
106
165
100
90
26
45
43
121
176
174
179
135
132
108
51
184
123
101
112
79
88
109
37
9
25
47
27
134
159
151
185
182
87
169
115
127
68
126
30
98
96
172
62
75

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.33
13 0.27
14 0.27
15 0.3
16 0.54
17 0.3
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.12
22 0.1
23 -0.15
24 0.29
25 0.57
3 -0.57
4 -0.81
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.37
6 -0.55
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039C5F0400000002

> <PUBCHEM_MMFF94_ENERGY>
65.3983

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18268694178063634813
1100329 8 18265618671576830530
11370993 70 18051117383307876029
12156800 1 15760147532317855044
12788726 201 17906449184043593397
13122387 1 18411983567770046557
13140716 1 18264777549376348635
13402501 40 17334210629236605289
13583140 156 17607254156434649235
14466204 15 18339353167535271048
14725015 67 17620172661492307577
14955137 171 17980779138041218531
17980427 23 17986085458139268062
19930381 70 18409725179972180589
20567600 299 17978780217217113237
20715895 44 17758089868479319279
21315764 21 17751913615118588613
22113638 7 17764022472113567005
22749437 52 17978505661174078076
23558518 356 18197227042795785405
23559900 14 17985264320769838760
238 59 18341331196926376815
35225 105 16373546343322822690
3886686 26 17971163028762705490
445580 8 17550964589382612481
474 4 18187366467846482431
508706 21 17977954806275784876
526903 126 18125156297515074183
5895379 119 17844525513500400047
70251023 43 17914350214208298750
84936 182 18409725170854673398
9709674 26 17982172523794172276
9981440 41 18049143768673600874

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
6.8
5.82
1.5
1.06
1.33
-0.16
-4.38
-1.9
-1.85
2.58
-0.31
0.16
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1013.95

> <PUBCHEM_SHAPE_VOLUME>
283.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$