16738612
  -OEChem-04192409313D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.1529    1.8136   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    2.3652    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106    0.7035    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.6435    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -2.3315    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -0.4603   -0.0744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2168    0.7444   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166   -1.1365   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.4473    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    1.7294   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    2.7302   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    2.7412    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -2.5433   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090   -0.3719   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    1.3805   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -1.1912    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931   -3.5007   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    1.0784    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.4351   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -0.1689    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -0.8122   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -1.1142   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243   -0.0868    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.4135   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.3011   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -2.1237   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -1.2748   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    3.4922    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    3.0050   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.4644    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579    3.7473    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -2.7689   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019   -0.8570   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -1.5313    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -3.1868   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -4.4906   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -3.6302    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    1.8061    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    0.6570   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344   -0.3987    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -1.5405   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -2.8594   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16738612

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.66
11 0.14
12 0.28
13 -0.29
14 0.45
15 -0.14
16 0.5
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.08
3 -0.57
32 0.15
33 0.06
34 0.06
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.45
5 -0.53
6 0.14
7 0.06
8 0.06
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
4 6 7 8 9 hydrophobe
6 15 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00FF693400000001

> <PUBCHEM_MMFF94_ENERGY>
40.0657

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703230744965518464
10616163 171 17833552671086574172
12422481 6 18126877948552203385
12553582 1 18268448990774497412
12592029 89 18410299116504731667
12633257 1 18338794623664238828
12670545 2 18260258676808051282
12788726 201 18059307529538489289
14178342 30 18056481651642811868
14251751 93 18334566911688966453
14251757 17 18262783164433158277
192875 21 18343302569714279134
19591789 44 18337669823712297839
19930381 70 18339077086288865799
20715895 44 18341326717591848735
20832881 197 18409168783980779281
20905425 154 17834958572996954454
21279426 13 18336540517875479277
23559900 14 18340486772233712700
3680242 22 18409451345441531355
38695281 34 18342736296237133127
59755656 215 18041832923346625461
6138700 20 18335981952392674223
9709674 26 18336828713837606852

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
9.08
3.42
1.27
2.88
0.53
0.47
1.33
-0.87
-0.96
-0.13
-0.15
0.16
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.212

> <PUBCHEM_SHAPE_VOLUME>
244.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$