20601788
  -OEChem-04252403233D

 65 68  0     1  0  0  0  0  0999 V2000
   -5.9416   -0.7646    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    3.8010    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.9905    1.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -0.8050   -3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    0.2892   -2.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -3.9181    2.2039 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1091   -4.2575    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.2217   -0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965   -3.5701    0.9997 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.7011   -3.5908    0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2914   -3.0592    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149   -1.9016   -0.5729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4332   -3.9704   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -2.2730   -1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4725   -2.8079   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6307   -4.7862    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    0.3676    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026    0.3443    0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817    1.5443   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267    1.4978    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    2.6979   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    2.6747    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    3.6757    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.4233    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.9151   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    4.3104    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    3.2885   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    2.7890   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    4.1842    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    2.1005    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    0.0135    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.7663   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.3937    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -1.9537   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.3613    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -1.5814    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -0.3685   -2.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2727   -2.7988    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8258   -2.7313    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -3.8705    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -1.6727   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585   -4.2844   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9367   -4.8280   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5074   -3.0357   -2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1622   -1.3968   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9456   -3.1349   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0969   -2.0030   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352   -5.1474    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373   -4.5089    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712   -5.6162    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.5594    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.5676   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.4573    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    3.6116   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    3.2566   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    4.1882    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.4280   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    4.9034    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    2.1959   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    4.6820    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    1.4635   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.1485    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916   -2.5673   -1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -1.8689    2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -0.5333   -4.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 30  2  0  0  0  0
  4 37  1  0  0  0  0
  4 65  1  0  0  0  0
  5 37  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 61  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 52  1  0  0  0  0
 20 22  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 36  2  0  0  0  0
 33 62  1  0  0  0  0
 34 35  2  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 36 64  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
20601788

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
12 0.28
17 0.08
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 -0.15
22 0.08
23 0.08
24 -0.14
25 -0.15
26 -0.15
27 0.2
28 -0.15
29 -0.15
3 -0.57
30 0.57
31 0.12
32 0.09
33 -0.15
34 -0.15
35 0.13
36 -0.15
37 0.63
4 -0.65
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.52
60 0.15
61 0.37
62 0.15
63 0.15
64 0.15
65 0.5
7 -0.52
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
3 4 5 37 anion
6 10 11 12 13 14 15 rings
6 17 18 19 20 21 22 rings
6 23 24 25 26 28 29 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
013A5BBC00000001

> <PUBCHEM_MMFF94_ENERGY>
124.8872

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.191

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18335422382858271757
11399510 152 17631718474092942369
117089 54 18410854382223661835
11761917 116 18411141329769221558
11963148 33 18197211657938198772
11973864 118 18334575695024271754
12559416 39 18052512633794684315
12975358 362 11527947872161752163
13165053 68 18410576138449636970
13553639 21 18339372884987069162
1361 4 18410290328495495200
13782708 43 18131633378548149913
13947947 140 18342463677355976559
14201967 108 18411414025169362039
14211702 104 18341613767431244125
14251764 75 9151180874003735425
15274700 147 14167098605788446623
15530120 55 17531543017710557732
15538507 19 18195523689453215256
15684393 108 17676788520972330965
15728490 83 18336831987462283035
16728300 4 18343014541281944741
20156587 161 17461977900827683434
20775438 99 17822302318568348296
208703 8 18337941377024514915
229767 8 18411140281443773355
23569914 152 12036829217423958112
260245 28 17973719182068738586
32027 91 18341884204448129353
44880168 125 18335419033338019585
4756088 132 18052528069997050903
50009960 94 18265874961065472440
50742298 180 18343011199165223334
6201320 77 17462309107921245571
6201460 15 18335706018134927818
6712543 237 16415487082090822567
7970288 3 18266173929555353600

> <PUBCHEM_SHAPE_MULTIPOLES>
710.4
24.47
7.85
2
5.86
0.91
-1.06
39.93
-2.43
3.47
2.98
-2.92
1.32
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1532.246

> <PUBCHEM_SHAPE_VOLUME>
387

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$