53316249
  -OEChem-04242407213D

 68 72  0     1  0  0  0  0  0999 V2000
   -4.6970   -2.0988   -0.7353 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -3.9686    0.0115 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -2.7150   -1.3215 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.6974    2.5848 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404    0.6482    0.7097 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    2.4596    1.9021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    1.4325   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    2.4916    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.8802   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -3.6072    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    2.2123   -1.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -0.0991   -1.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.6342   -2.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    0.1540   -0.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0388    1.6201   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    2.5849   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    0.8867   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -0.6283    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603    3.1920   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    4.0611   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.9651    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    2.7351   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.6611   -2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.9128    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.0108    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -1.4717   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -2.6630    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -2.6705   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    1.9705    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    3.0761   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -0.6870    3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.0239    3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -1.2158   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    1.5470    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    2.6526   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -2.4794   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    1.8882    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -1.9841   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -2.9704   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -3.2429   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.4343    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220   -2.9113    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537    1.6412    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -0.2225   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    3.3452   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    4.1810   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    1.3799   -2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    4.4826    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    4.2698   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329    4.6008   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -1.1921   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.5535   -3.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    1.0449    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -3.7047    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    1.7099    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569    3.6717   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.1906    4.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -2.5673    4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.4407   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.9562    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    2.9225   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -2.6821   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -4.0212    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -2.4531    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -3.6380   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    1.1317    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8594    2.7118    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3404    1.2156   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 41  1  0  0  0  0
  5 41  1  0  0  0  0
  6 41  1  0  0  0  0
  7 24  1  0  0  0  0
  7 43  1  0  0  0  0
  8 24  2  0  0  0  0
  9 38  1  0  0  0  0
  9 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 42  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 31  1  0  0  0  0
 25 53  1  0  0  0  0
 26 33  2  0  0  0  0
 26 36  1  0  0  0  0
 27 32  1  0  0  0  0
 27 54  1  0  0  0  0
 29 34  1  0  0  0  0
 29 55  1  0  0  0  0
 30 35  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 38  1  0  0  0  0
 33 59  1  0  0  0  0
 34 37  2  0  0  0  0
 34 60  1  0  0  0  0
 35 37  1  0  0  0  0
 35 61  1  0  0  0  0
 36 40  2  0  0  0  0
 36 62  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 63  1  0  0  0  0
 42 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
 43 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316249

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.34
10 -0.36
11 -0.52
12 -0.7
13 -0.82
14 0.53
15 -0.12
16 -0.04
17 0.55
18 -0.14
19 0.51
2 -0.34
20 0.14
21 -0.14
22 -0.14
23 0.51
24 0.71
25 -0.15
26 -0.14
27 -0.15
28 1.16
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.14
38 0.08
39 0.08
4 -0.34
40 -0.15
41 1.16
42 0.56
43 0.28
47 0.4
5 -0.34
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.43
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 13 donor
1 8 acceptor
1 9 acceptor
4 11 12 13 17 cation
5 9 10 38 39 42 rings
6 11 12 14 15 16 17 rings
6 18 21 25 27 31 32 rings
6 22 29 30 34 35 37 rings
6 26 33 36 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032D8A9900000001

> <PUBCHEM_MMFF94_ENERGY>
115.6975

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18200051611153250713
12107698 1 18125998274277190461
12422481 6 18128227071105680762
12608794 3 17912106961837825465
14020679 6 17764880086904290856
14295345 954 18267855262864263841
14705955 166 18047747101486686544
14725015 67 17901104122971366145
15274700 34 18270974531078334315
15361156 5 18187655712524383748
15406563 42 18261387901315136410
19301679 30 18118416270274116115
19315092 285 17988083421228085403
20764821 26 18334870414966888478
22223350 30 17823154370748423523
23559900 14 18115045046525351244
3459 110 18413668011357647334
4112364 45 17270072431766939881
469060 322 17982998244188858366
508706 21 18261118503744497906
57527585 103 17386581283433583627
6669772 16 18336818711628647821
6679774 75 16660945287490412425

> <PUBCHEM_SHAPE_MULTIPOLES>
802.86
11.32
5.41
2.58
1.03
0.74
-1.07
-0.73
-3.94
0.54
0.21
0.36
0.78
2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1768.584

> <PUBCHEM_SHAPE_VOLUME>
432.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$