12358373
  -OEChem-09042104023D

 45 45  0     0  0  0  0  0  0999 V2000
   -2.6208    1.9522   -0.8365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -0.0067   -1.3488 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    2.2032    3.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    2.5396    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    1.7994   -0.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -2.6941   -0.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -2.1192    1.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -1.1666   -2.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.7738   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    1.9645   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    1.8075   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.5628   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    1.4580    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    2.3099   -2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.4918   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    2.5493    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.9346    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    2.5867    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -2.9388    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -4.2582    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -0.6857    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -1.9517   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -3.1338    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    1.0754   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013    0.7246   -2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.2124    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    0.5290    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    2.8010   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    1.4205   -3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    3.0236   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    3.5004    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    2.7024    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.2800    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    3.3491    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100   -1.8620   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -0.6579   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -4.5032    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -5.0399    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -4.2496    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    2.9339    4.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -0.8740    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.0274    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -1.8996   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -3.2447    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -4.0153    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12358373

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.1
10 -0.03
11 -0.04
12 -0.14
13 0.14
14 0.14
15 0.41
16 0.28
17 0.16
18 0.57
19 0.48
2 -0.23
20 0.14
21 0.37
22 -0.29
23 -0.3
3 -0.68
33 0.15
34 0.06
35 0.4
36 0.4
4 -0.57
40 0.4
43 0.15
44 0.15
45 0.15
5 -0.47
6 -0.62
7 -0.62
8 -0.9
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 23 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 8 donor
3 1 11 13 hydrophobe
3 2 21 22 hydrophobe
3 6 7 19 cation
3 6 8 15 cation
6 6 7 12 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00BC92E50000000B

> <PUBCHEM_MMFF94_ENERGY>
64.9124

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.906

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17617095145657693277
12156800 1 16310699066496987911
12539773 59 15320207109038988767
12633257 1 17048224936322619914
14251757 5 17400937292550687159
14787075 74 17626665256027105205
15664445 248 11969366735533227745
20775530 9 18192705644761065539
20905425 154 18339646749592253327
21421861 104 18270701813059321025
23419403 2 17191162710611602181
3797600 57 18060144274971662940
81228 2 17625822661148056687

> <PUBCHEM_SHAPE_MULTIPOLES>
449.37
5.81
5.08
2.25
4.36
3.45
1.24
4.47
0.49
-0.79
1.62
0.61
-1.92
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.278

> <PUBCHEM_SHAPE_VOLUME>
272.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$