50216
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.5205    1.6926    0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -2.0772    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -0.0625    1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.3666   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    1.7530   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    0.2547    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.5794   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -1.0588    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    0.5876    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.2889   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -1.4767   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.4378    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -1.3507   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    0.9969   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -0.3228   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    2.6711   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.8488    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476    0.5127   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    2.3269   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.4588   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -2.4480   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.3971   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.3916    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    0.3686    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -1.3822    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931   -2.3743   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    1.7974   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549   -0.5499   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -2.9175    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
50216

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
21
113
52
93
159
139
48
4
130
123
64
140
154
37
115
151
162
42
138
88
160
78
40
164
80
145
76
8
98
36
29
141
12
85
101
73
149
20
69
30
119
127
132
82
137
6
97
35
32
79
14
105
131
7
87
150
134
91
135
100
39
103
13
146
118
90
156
129
86
17
96
158
110
66
136
107
16
50
46
3
144
161
104
57
59
120
26
38
27
74
116
68
62
81
117
41
28
133
84
58
65
10
72
67
31
77
34
83
99
142
157
89
55
106
147
2
5
114
44
102
108
125
121
75
51
24
19
63
45
148
153
126
9
95
23
22
49
60
15
152
112
111
47
61
109
155
128
18
94
53
11
43
54
143
33
25
71
122
163
56
70
124

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 0.14
12 0.14
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.15
2 -0.53
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.28
5 0.42
6 0.09
7 -0.29
8 0.08
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
3 4 11 12 hydrophobe
6 6 8 10 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000C42800000015

>  <PUBCHEM_MMFF94_ENERGY>
37.7686

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18188760669859409475
10465860 71 18408047290572816652
10751810 167 17894918420703176534
10922523 26 18411136973764950533
11031198 65 15864063269559440985
11137873 295 18271821102489216247
12186901 62 17530971293518452351
12251169 10 11312055452284600776
12592029 89 18115031796936143875
12716758 59 18334857268256715657
13296908 3 18060143119941692220
13549 16 18333732390272469148
13693222 15 15339119013894816204
13897977 13 8070018961276192863
14350558 41 18131356319124880156
15375358 24 18343014515216747586
15775835 57 17530963566255004556
17834072 14 18343579634097024284
18186145 218 18040719168647037364
200 152 17275104994653572062
20201158 50 18272093794405571222
20279233 1 18202001036463052306
20361792 2 16056606481714444617
20645476 183 17458339758305210699
20645477 70 18342176712698957366
20671657 53 18201730530838311460
20871999 31 18337122185032385460
22802520 49 18264775548116494609
23402539 116 18338223891040530324
23403322 49 18200883863840409646
23559900 14 18343298137930398264
2748010 2 16533702470008972233
4990 188 18410568501032102343
5161694 15 18335138682803087164
7097593 13 11526017039438131844
7364860 26 18126842926777506744
74978 22 18187365479776865248
81228 2 17844264933888186344
90316 7 12463581655388434355
93112 12 18261675964518516756
9709674 26 18340208599881176206
9882013 296 12535626076755721188

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.37
1.81
1.13
2.06
0.11
-0.06
1.84
2.04
-0.05
0.1
0.66
0.21
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
600.071

>  <PUBCHEM_SHAPE_VOLUME>
167

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
