22833509
  -OEChem-10181910063D

 38 37  0     1  0  0  0  0  0999 V2000
   -4.4543    0.0945   -2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404   -1.8271   -1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684    1.8784   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -3.2280   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    2.2255   -1.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -1.9968    1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    0.2005    1.6197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -0.5336    1.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    1.0205    2.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.2221    0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9673    1.0609    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.1845    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    0.2886   -0.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5754    1.0453    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -0.6107   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    0.3963   -0.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9378   -0.8722   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.9295    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    1.5860   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -2.0642    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463    1.7412   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.6982    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -0.4632    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -0.4683    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    1.0056   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.6951    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    1.6898    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.3955    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -1.2682    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -1.0036    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351    0.6121    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6062    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.0637   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -0.7797   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.5964    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -0.4881   -3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    2.6491   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -3.9971    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 36  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833509

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
173
128
167
130
258
201
254
96
81
105
131
61
85
95
75
34
72
181
146
165
39
204
214
151
176
121
90
203
76
53
206
25
98
199
155
245
237
67
9
255
150
154
56
65
197
109
153
120
114
224
49
24
221
208
100
11
247
159
26
260
92
238
163
93
113
183
52
20
104
217
198
188
6
137
138
91
123
235
43
8
222
161
42
168
86
242
126
160
29
83
195
103
261
74
177
119
110
28
27
229
185
71
101
44
250
13
152
124
118
184
48
125
225
169
209
122
179
251
166
80
192
99
4
108
249
78
30
60
246
129
248
218
189
21
148
230
210
17
262
45
54
244
59
23
55
227
252
253
115
5
236
3
94
162
46
112
256
156
241
215
70
62
212
116
158
79
139
140
175
58
142
57
47
18
66
88
194
186
84
193
77
7
15
243
231
89
180
73
31
106
228
87
41
226
239
36
135
178
171
145
22
82
200
132
257
107
69
32
12
196
111
40
63
220
33
117
187
35
136
191
143
234
50
16
190
157
37
170
259
202
2
182
205
223
213
64
172
233
127
216
19
211
174
240
68
133
144
207
219
38
134
149
51
232
141
97
164
147
14
10
102

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.7
13 0.33
14 0.27
15 0.66
16 0.31
17 0.06
18 0.44
19 0.66
2 -0.57
20 0.66
28 0.36
29 0.36
3 -0.65
30 0.36
32 0.4
35 0.06
36 0.5
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.62
8 -0.99
9 -0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 1 2 15 anion
3 3 5 19 anion
3 4 6 20 anion
3 9 10 18 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
015C696500000001

> <PUBCHEM_MMFF94_ENERGY>
21.6827

> <PUBCHEM_FEATURE_SELFOVERLAP>
72.721

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17414170010292037630
10378564 45 16806157753183386234
10498660 4 15068341194221542229
10670039 82 13912604901087725638
10928967 22 17632010953176394847
11069576 57 18271813367833761510
11128504 68 18260267486329651633
11135609 149 17679282110629064746
11796584 16 17703515380684425417
12616971 3 18341616980076973851
13675066 3 13686301262159573529
13887833 79 18041552543000596797
14251751 18 17846206731451673091
15342816 4 17632864122443611552
15537594 2 17917439743572100995
17857418 61 17775277245208006387
193927 3 15913056447147609769
20645477 70 18260558800902130546
21503847 285 10665228133816227720
21968339 14 18114456864293472604
235170 7 17894909637890773239
23596394 208 17603865568080359227
25222932 49 17202746228860755468
3004659 81 18343024350396651242
312425 83 18186796959451269613
34797466 226 17603867840877440753
351380 3 17561088011929675733
5281201 14 17967255273530780941
59682541 52 18113620058054496854
633830 44 17967537826918875345
960060 61 18413108372438824537
9841814 1 16845567621714727656

> <PUBCHEM_SHAPE_MULTIPOLES>
356.45
14.32
2.37
1.88
13.44
1.54
-0.28
4.63
-4.79
-3.55
-0.43
0.3
-0.49
-2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.188

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$