13983930
  -OEChem-12282220363D

 52 51  0     0  0  0  0  0  0999 V2000
   -1.1531   -1.5760   -1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -3.2114   -0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.0484    1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    3.4145    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    1.2367    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    3.3775   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -0.0856    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    2.6996    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566   -0.9551   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    2.7544   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -1.3290   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    2.0435   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    0.9736   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    0.2026   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -2.1515   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447   -1.3048   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.6117    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.3255    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -2.6373    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.5628    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941    1.4671    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    2.2213    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    3.9893    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    3.9706    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    1.8340   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.0287   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    4.4115   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    2.8830   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.6717    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.1301    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    3.1838    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.6507    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -0.4224   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -1.8683    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    3.7973   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    2.3121   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -0.4310   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -1.9217   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    2.4334    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    0.6032   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    0.6663    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135    0.3345   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -1.7940   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347   -1.7263   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -1.2364    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -2.1139   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.6953   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -3.6093    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -2.7315    2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -0.5902    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -1.8234    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -1.4529    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 46  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13983930

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.14
11 0.06
12 -0.29
13 -0.29
14 0.14
15 0.66
16 0.14
17 -0.29
18 -0.29
19 0.14
2 -0.57
39 0.15
40 0.15
45 0.15
46 0.5
47 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 15 anion
4 13 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00D560BA00000001

> <PUBCHEM_MMFF94_ENERGY>
2.4893

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12100795 323 17475226903834668587
12539773 59 18127993917835612665
14251751 93 18268996396966656000
14251764 3 15791727529350230650
14931854 50 18335702796909034398
15537594 2 18265357073656310552
17977149 70 17261608270485557958
19026451 147 17983272005410152367
19930381 70 17042609184730924435
20765182 5 18339914996280552288
21315764 21 17751892840345323621
21673915 165 18409453549118638560
238918 7 14516327687777839187
4283 87 18336266760527666208
445580 8 18195534687957085729
463206 1 18337678619177709201
6422251 121 17689435310085008899

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
8.69
4.94
1.61
2.66
2.01
0.3
-2.94
-1.69
-1.01
0.39
-0.3
-0.86
-2.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.097

> <PUBCHEM_SHAPE_VOLUME>
250

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$