25162458
  -OEChem-04242421173D

 68 71  0     0  0  0  0  0  0999 V2000
   -1.1440    1.9625   -2.5761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.9247    0.1146 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -2.3374    1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -2.9007   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    2.5554    0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.8426    0.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    1.5009    0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.8653    0.7456 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -0.1984   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    0.1500    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1554    0.5117   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    0.8532    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979    2.2007    0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.8294   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7255    2.9316   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.1264    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.6670   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.7390   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    1.4527    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    0.1984   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.9015   -1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.4425    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    1.5204    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466   -1.5883    1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    2.3487    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -2.9449    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    3.6899    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    1.7770    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587   -3.5043    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -3.6398   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    4.4595   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    2.5465   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -4.7587    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -4.8941   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9167    3.8878   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -5.4534   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.5367   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480   -0.9561   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -0.3555    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.8923    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953    0.9845   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.2277   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.1276    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    1.6042    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106    2.9475    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672    1.5176    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766    2.2539   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    3.5176   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    3.6308   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -0.2375    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.2030   -2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    0.3139   -3.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -0.5956   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.4627    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.7700    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    2.1662    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -1.5704    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -1.4583    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    4.1495    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    0.7381    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -2.9714    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -3.2138   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195    5.5039   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171    2.1024   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -5.1940    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -5.4348   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167    4.4872   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -6.4299   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  2  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 59  1  0  0  0  0
 28 32  2  0  0  0  0
 28 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 61  1  0  0  0  0
 30 34  2  0  0  0  0
 30 62  1  0  0  0  0
 31 35  2  0  0  0  0
 31 63  1  0  0  0  0
 32 35  1  0  0  0  0
 32 64  1  0  0  0  0
 33 36  2  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162458

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
224
82
99
83
97
68
12
75
98
32
186
158
142
155
180
141
173
129
35
198
161
69
67
148
80
46
178
185
78
33
49
37
140
213
166
92
60
130
85
199
119
151
8
57
19
126
210
106
145
187
175
177
162
89
13
204
207
205
221
16
223
174
132
216
91
2
202
31
146
179
230
165
154
152
144
131
195
94
112
59
56
71
193
190
18
77
122
164
181
40
201
23
88
176
227
157
120
36
127
150
215
118
135
188
159
169
54
42
192
133
116
76
73
226
25
90
194
22
64
5
48
79
95
189
27
6
160
107
197
218
138
214
44
104
115
70
222
58
62
124
128
28
153
34
220
101
147
184
21
219
203
108
125
121
14
103
123
41
102
7
47
231
211
39
196
9
228
111
93
168
191
149
65
17
113
182
24
86
156
11
171
200
212
74
105
63
134
87
15
51
26
50
136
81
206
96
217
4
117
225
84
172
167
163
170
10
38
52
100
183
72
114
53
109
43
209
20
110
139
30
66
143
3
55
208
61
137
45
229

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.18
10 0.36
11 0.27
12 0.27
13 0.27
14 -0.01
16 -0.15
17 -0.15
18 0.09
19 0.54
2 1.45
20 -0.15
21 0.18
22 0.3
23 0.44
24 0.14
25 -0.14
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.65
5 -0.57
50 0.15
51 0.15
52 0.15
59 0.15
6 -0.85
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.81
8 -0.66
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
6 14 16 17 18 20 21 rings
6 25 27 28 31 32 35 rings
6 26 29 30 33 34 36 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017FF2DA00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1182

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17764311643840503353
10816530 23 18339643339235616402
10906281 52 17702956829025909737
11578080 2 18411420592431501802
12106331 60 17901410083799607766
12422481 6 17098063724103967221
12539765 74 18057326081226672565
12608794 3 17829303827344892491
14068700 675 17974846477866000679
15324884 4 17903958519845982683
20511986 3 17894627028636488729
20587220 17 17688015424552632181
21033648 29 18265343815445975217
2132832 1 17972041598117986615
23559900 14 18126025792248233428
4017518 198 18051704243540225575
4066623 53 18125148580371928063
4403749 210 18335419050549244745
463206 1 17759526964194617579
469060 322 17604419817068420182
57527293 21 17895182295790099200
6371380 46 18052543171001434310
6898599 12 18409731772161294241

> <PUBCHEM_SHAPE_MULTIPOLES>
714.03
15.82
7.08
1.76
22.57
6.77
0.88
-15.54
-3.29
-14.22
0.17
0.77
-0.47
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1493.401

> <PUBCHEM_SHAPE_VOLUME>
405.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$