5355857
 OpenBabel05082101313D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -5.3360    0.8329    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -1.3954   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -0.3438   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -0.4395   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082   -0.0458   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.8571   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668   -1.1569    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.7862   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -0.8805    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.8781    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.3699   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.6555    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    1.8125    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.4356   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402    0.5870    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -0.4711    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -0.4917    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    1.3326   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.7117   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -1.2830   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.4483   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -0.6250   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -1.3109   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    0.9315    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611    0.0179   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.0547    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.6999   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -1.2517    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -2.1193    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    2.7823    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.2541   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    0.0576    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -0.8111    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -1.6873    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    2.6739    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687   -1.3610   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.4809    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -1.3749   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -0.8282    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5996    0.6633   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.5593   -1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    2.2785   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6849   -3.4042   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.9714    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -2.8609   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  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  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355857

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 0.03
13 -0.15
14 -0.15
15 -0.18
16 -0.29
17 0.7
18 0.28
19 0.28
2 -0.56
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
6 0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051B951000000A9

>  <PUBCHEM_MMFF94_ENERGY>
58.8333

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 13262670436084417970
10670039 82 8142095290515762818
10803635 8 18259703393861941831
11796584 16 18411140220860615311
11809386 21 18261673770492303307
12236239 1 18040436585990510474
12670543 26 12973597829372055978
13533116 47 17749107773751255400
13740256 8 18272096036452125285
13862211 1 18411702097146098134
14251752 14 17821724992525651661
15183329 4 15502370115214799194
17857418 61 18187365424306280946
18222031 100 18339655473066567692
18785283 64 17202751748363665160
20028762 73 17845938536308841583
20374829 77 18410015437745450933
20567600 234 16702013219250438000
21637258 2 18040709277785565618
21709351 56 18334576871628091605
220451 1 18261685812941719366
22061861 79 15719110258340401146
22079108 93 15410888553419518678
221490 88 18126575745889111723
23081809 10 17821734939796256428
23198884 109 16515691043901611045
23253445 4 16774076267897006960
23402539 116 17458067062399707261
23536379 177 17022625256127101228
23559900 14 18272931639688587345
293599 30 11169909511019562221
29717793 49 16732987501350535958
3004659 81 18335994125057653932
3009799 131 17988638550204147245
4072396 5 18411136901425791630
5104073 3 18129671927546126289
5283384 97 17023174991020340290
531348 171 17822004281886091999
559249 180 18408319986932065667
59682541 35 17846208991411462682
59682541 52 14924212812417616466
59755656 520 16371014001421375857
7062679 6 9295296036004007675

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
16.79
1.86
1.23
6.02
0.47
-0.15
7.47
-2.16
-2.29
-0.11
2.09
0.2
-0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
753.71

>  <PUBCHEM_SHAPE_VOLUME>
226.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
