146152923
  -OEChem-06142410163D

 48 50  0     0  0  0  0  0  0999 V2000
    5.6412    2.3496   -0.0904 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -2.5263    0.6461 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386    2.6041   -0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    3.3715    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    0.5557   -0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.0321    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    0.7260   -2.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -0.5004   -2.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -1.7516   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868    0.2408   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    0.8870    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    1.7942   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    0.3337    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873    1.1495   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.4883   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    0.1448    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -1.0550    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -0.7907   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3887    1.5228    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.8621   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -0.5561   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -2.3293    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -1.9434    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -3.4105    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -3.2176    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1876    1.4139    2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8402    1.3289    3.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    0.1542    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    1.1540    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    1.0794   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.6616   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -0.5469    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562    1.0603    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.8921   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.8068   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    0.9103   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.2458   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158   -0.4500    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4003    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -1.5323   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.2304    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9368    2.1204    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    2.0684    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.1433   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.5905   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -4.4025    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -4.0695    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191    1.2532    3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  3  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152923

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
196
246
86
22
52
157
205
171
126
238
97
189
121
207
202
190
152
87
108
231
187
65
235
229
240
150
144
56
177
168
120
139
163
182
160
25
167
88
32
146
255
209
162
251
18
227
130
147
178
96
133
83
217
37
140
186
161
72
99
104
49
109
100
173
85
256
222
8
253
181
95
221
69
154
80
63
77
166
184
211
92
66
119
105
19
183
60
50
123
111
252
226
128
213
113
214
84
61
71
14
244
117
53
248
135
232
46
138
210
28
194
78
250
192
219
191
33
91
198
24
179
199
206
68
204
114
143
223
116
176
129
38
225
29
40
98
237
127
159
118
70
208
243
215
254
74
106
224
212
220
73
131
76
234
149
241
107
124
79
122
142
239
145
41
110
156
47
90
101
169
151
44
75
197
23
93
228
5
103
102
57
230
51
175
82
55
7
34
81
42
245
59
16
164
180
170
193
30
188
218
39
64
115
125
153
200
172
165
94
45
112
201
21
195
233
132
158
17
236
155
58
136
137
174
89
26
13
48
67
148
10
20
31
242
54
35
2
11
43
134
12
27
9
4
62
6
141
203
216
185
249
15
3
36
247

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.09
10 0.23
11 0.11
12 0.11
13 0.37
14 0.37
15 0.09
16 0.09
17 0.1
18 0.06
19 0.2
2 -0.19
20 -0.15
21 0.57
22 0.19
23 0.12
24 -0.15
25 -0.15
26 -0.2
27 -0.18
3 -0.65
4 -0.65
44 0.15
45 0.37
46 0.15
47 0.15
48 0.18
5 -0.57
6 -0.84
7 -0.21
8 -0.21
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 9 donor
6 1 6 11 12 13 14 rings
6 17 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
08B61DDB00000001

> <PUBCHEM_MMFF94_ENERGY>
64.6384

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17458343057119324397
10319926 262 15719389508571181047
10411042 1 17831846960045517138
10554248 39 17630597922100098181
10835480 77 18114730556978723813
10906281 52 18059861653771616239
10912923 1 18059842927978034335
11115154 58 17417820483538248682
11273773 42 18202005455847685105
11475781 23 14620506771429256571
1200032 147 18261396680713488848
12616971 3 18271241600438789279
13627175 23 18271534117501955842
13878862 14 18044626811824176734
13955234 65 18188485757719873514
15081414 286 18260266339035430957
15183329 4 17988638610539508813
15483637 11 17902217928272292924
15685185 35 18196661902161786192
1577012 14 18059855052374954333
16994733 274 17418093243124300617
17844677 252 18190173491346790487
17899979 129 18201167606870835702
1979834 28 17967536770177267196
20157964 124 18262224564928335974
20715895 44 18336254756721827720
21033650 10 15984836934000962027
21781055 127 18131352999858842618
21859007 373 16589966270766269687
22149856 69 18187943755107106667
2303208 19 17168715116111506531
23081809 10 17917983959047073343
23522609 53 17989214728973085473
23569914 152 11165446426689464897
23845131 108 18114172090523532738
249057 25 17987499465016523727
2748736 6 18339069479933224933
3178227 256 18188774929541761738
328310 630 18272083882211856573
335352 9 18335975425303134630
394071 54 18335421261771392317
397830 11 17458354056730893163
4073 2 18113893871537986595
4169191 19 18408316701202956773
5104073 3 18259982691085116179
531348 171 8646774392256394627
5385378 56 18334572452370312122
5758199 1 18411982494086011005
58083652 198 18336255740227088609
5911458 16 17918004854073895193
5951187 136 18201729508990023292

> <PUBCHEM_SHAPE_MULTIPOLES>
514.69
21.48
3.5
1.82
27.77
1.26
0.37
-18.69
6.27
-6.84
0.82
4.93
-0.88
-3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.063

> <PUBCHEM_SHAPE_VOLUME>
295.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
