69027882
  -OEChem-04262401163D

 71 75  0     1  0  0  0  0  0999 V2000
   -6.6811    1.2907   -2.8741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -3.1478   -1.3035 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712    1.2155    3.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -0.5480   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.3942    1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232   -0.8831   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -0.5679    1.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    2.3915    1.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -2.7450    0.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -1.9611    0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -3.7975   -0.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -3.7169   -0.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.7213    1.5505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8088    1.6868    2.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8265    0.5563    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    1.8741    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    0.0312    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    2.5351    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.0956    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -1.3433    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    0.9210   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    3.0592    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -2.4609    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    2.2122   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049    0.4363   -1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430   -1.8279   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    4.3923    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    2.6981   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4347   -0.9382   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.7927   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    4.8783   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    4.0313   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -2.6102    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -2.1914    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    1.0817   -3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -1.0475    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -0.6836    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   -1.4129   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -2.9365   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -2.5463   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    0.2612    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158    1.1634    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    2.6648    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -0.1048    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012    1.5247    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    2.5587    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    0.9192    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -1.1012    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    3.2955    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    1.5669    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    3.2044    2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    1.8730    4.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -2.0474    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    1.9938   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -3.2390    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.5696    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.1722   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    5.0641    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8408   -1.3156   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    1.0458   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    2.3623   -4.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    5.9163   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    4.4217   -2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.7999   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.4294   -3.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.4652   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -0.4454    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -3.8288   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -3.1176   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541    0.1716    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    1.1662    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 52  1  0  0  0  0
  4 19  2  0  0  0  0
  5 37  1  0  0  0  0
  5 41  1  0  0  0  0
  6 38  1  0  0  0  0
  6 41  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 28  2  0  0  0  0
 24 57  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 35  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69027882

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.19
10 -0.71
11 -0.42
12 -0.23
13 0.3
14 0.28
15 0.14
16 0.27
17 -0.14
18 0.41
19 0.57
2 -0.19
20 -0.15
21 -0.15
22 -0.14
23 0.32
24 -0.15
25 0.19
26 0.19
27 -0.15
28 -0.14
29 -0.15
3 -0.68
30 0.14
31 -0.15
32 -0.15
33 0.46
34 0.05
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.57
40 -0.15
41 0.56
48 0.37
49 0.36
5 -0.36
52 0.4
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
62 0.15
63 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
8 -0.9
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 3 acceptor
1 3 donor
1 35 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 10 12 33 cation
5 5 6 37 38 41 rings
5 9 10 11 12 33 rings
6 17 20 21 25 26 29 rings
6 22 24 27 28 31 32 rings
6 34 36 37 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
041D482A00000001

> <PUBCHEM_MMFF94_ENERGY>
78.0561

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.279

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 18336277785972316830
10674148 151 11458430124957577786
10811444 77 18114176454051153709
11513181 2 17487067660624099462
12166972 35 18410573989610065819
12758862 65 15984535740913414811
13512321 179 13769022959524977455
14068700 675 18272083877310488120
15406563 228 18335982068593902013
15444296 7 18058441170284126175
15876981 60 17703231698500668281
19315092 285 18272087240713037981
24771293 8 18342740702651629784
25019877 29 17418094291481741966
46939830 39 17676778616956881084
9961470 85 18125433357423933624

> <PUBCHEM_SHAPE_MULTIPOLES>
775.85
17.31
5.56
2.93
8.18
2.97
0.03
-8.4
6.18
-5.45
1.52
3.01
2.41
-2.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1671.296

> <PUBCHEM_SHAPE_VOLUME>
428

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$