1548943
 OpenBabel05082101313D

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.0539   -2.8835    1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4733   -0.4467    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    2.0468   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -0.8660   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -2.2430   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -2.0951   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -1.6045   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.7975   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    2.2952    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -0.1332   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -2.2065    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    0.8180    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -0.0824    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.4800    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    2.9788    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    2.9200    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -0.2486    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    1.7312   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.2742    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    2.2537   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    1.5254   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -1.7162    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.7971    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -3.3084    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -2.5369   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.0368   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -1.7799    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -2.1033   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562   -3.8649   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -2.7165   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    2.4561   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    0.1536   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    0.5234    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.7299    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -0.6786    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -0.3996   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.0488    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702    2.5494   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932    2.8737    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    2.8135    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    3.9887    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    2.4468    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -1.2158    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    2.3077   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    3.2295   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    2.9182   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866   -2.1490    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.6172    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -2.4070    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1548943

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.29
11 0.57
12 -0.29
13 0.44
14 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
32 0.15
33 0.15
36 0.37
4 -0.73
43 0.15
44 0.15
45 0.15
46 0.45
7 0.14
8 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 9 15 16 hydrophobe
5 5 6 7 8 10 hydrophobe
6 14 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
6

>  <PUBCHEM_CONFORMER_ID>
0017A28F00000044

>  <PUBCHEM_MMFF94_ENERGY>
40.9685

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 7925097865547991579
11211813 74 18263918840430157957
12769317 202 18341888559428006784
12925494 130 18267302019911848073
13402501 40 18408886222588358956
13773456 73 18337095822570673690
14251764 38 18339926996256121024
14468879 13 18262523714343907176
15003188 8 18339632456537678040
1768 85 18200036273197672744
1813 80 14189284933332912042
18681886 176 18052248501980571146
21315763 129 18337952268992778214
21315764 268 18335700520555612150
23227448 37 18342737446592010166
23559900 14 18122059793472392915
3246875 12 18338516464170269442
3298306 158 18341327889981205744
34797466 226 18130510730306207567
4371632 12 16412929729412968360
474 4 18343019961272455438
5104073 3 18262243222666774529
5312510 48 18340205172286712472
5312625 73 18413390951195723971
53794403 172 18265341788543035180
67856867 119 18042680598617772467

>  <PUBCHEM_SHAPE_MULTIPOLES>
430.16
14.65
4.02
1.01
0.51
0.1
0.05
8.21
0.3
-4.09
0.17
0.24
-0.2
2.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
857.346

>  <PUBCHEM_SHAPE_VOLUME>
255.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
