5363453
 OpenBabel05082101313D

 53 52  0  0  1  0  0  0  0  0999 V2000
    1.2350   -0.4107   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -1.1958    1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    0.7439   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2369    1.5081    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291    2.3535    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    0.2279   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.4962    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.5851   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    1.8581    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.9514    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -2.4704    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -1.3033    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    0.7740    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    3.2479    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    2.3647   -2.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -3.0362    2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -3.5444   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    0.0983   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -1.2223   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -1.7322   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939   -2.2937   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    0.8965    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    2.2153    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    3.1590    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    2.8335    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    1.0302   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -0.5554   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.1757   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.5065    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    1.5594   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    1.3862    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.0283    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.0981    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101    1.7349   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.1970    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    3.9899    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    3.5932    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    3.2648   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    2.4838   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    2.9209   -3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -2.2549    2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -3.8359    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -3.4454    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -3.9667   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -3.1316   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -4.3602   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    0.7766   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -2.4701   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -0.9329   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -2.2105   -3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -3.0327   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.9129    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -2.8075   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 15  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  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 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363453

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.14
11 0.06
12 0.66
13 0.14
14 0.14
15 -0.3
18 -0.29
19 -0.28
2 -0.57
20 0.14
21 0.14
29 0.15
3 0.42
30 0.15
39 0.15
40 0.15
47 0.15
5 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 11 16 17 hydrophobe
3 19 20 21 hydrophobe
4 9 10 13 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051D6FD00000054

>  <PUBCHEM_MMFF94_ENERGY>
39.3442

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

>  <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 17253420718816813091
11321824 6 17912633614885386633
11578080 2 17977346535680217584
121448 382 18197232527469321180
12156800 1 14944119281217320255
12553582 1 18272930492942738809
12596599 1 17055291944431576615
14251711 518 18059000813296948999
14787075 74 17622709230333085660
15881359 60 16679481682886226501
19026451 147 16909423022171270335
19777482 4 17614806684003351223
19930374 2 16462199463427785923
20600515 1 16769286610220268224
20691752 17 18195242441482361249
21634736 98 18201441444973888796
23419403 2 16323634842014003395
23598291 2 17831035536672662625
238 59 17821729476587299659
2748010 2 16181005553746080137
2803657 2 18271229556828141363
35225 105 17254054977583820047

>  <PUBCHEM_SHAPE_MULTIPOLES>
420.43
5.21
4.26
2.2
2.36
1.73
-0.77
-0.05
-1.36
-0.1
1.1
-0.35
-0.15
-2.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
811.781

>  <PUBCHEM_SHAPE_VOLUME>
255.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
