5362595
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -0.8678   -0.0911    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -0.3321   -1.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.2464    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.9787    0.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4893   -0.3424    0.5677 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7253    0.7280    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.2767   -0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1162   -1.3052   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121   -0.7033    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.8368   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.6656   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    2.0458   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    3.1771   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -1.2890    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.9750   -0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6976   -0.0323    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    1.5583    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -0.8184    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    0.9324    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    1.4003    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -0.6227   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -1.1012   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -2.3253   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.7120    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.3418    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    1.3403   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -3.0593   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -2.6286   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -3.3722    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    2.2833   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    2.9017   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    1.2095   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    3.6659    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    3.8595   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    3.0960   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -1.9670   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -1.7897    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -1.8930   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    0.9260    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -0.4799    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -0.9427   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0216    0.6368   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  8  1  0  0  0  0
  5 18  1  1  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  6  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362595

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
14 0.28
15 0.28
16 0.28
2 -0.68
3 -0.68
41 0.4
42 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051D3A300000083

>  <PUBCHEM_MMFF94_ENERGY>
48.9908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17896876762814095072
10465860 228 18341057418488973025
10922523 26 18412823577747585155
10980938 120 18044653337220761012
116883 192 18338233752327685268
12138202 78 18409444812817301684
12346645 6 18338234998000017840
12725867 57 18410858759185278252
12932764 1 17240754125482910507
13134695 92 17917423207457407712
13675066 3 18343866615343245115
14178342 30 18126551538947646698
14181834 199 18189327047354748220
14252887 29 18410292501891066842
14344429 50 17821725065645285330
14648413 74 18190186878163856754
15501101 241 18202276992385747266
15806764 133 17967813821680638733
15848700 24 18339637854472357350
16945 1 18411981407633072592
17357779 13 18337095766319302220
18186145 218 18334852823113549739
20233049 118 17313370206575743690
20339313 130 18334864921635138609
20645477 70 18262789791667877255
20671657 1 18339369685261975895
20711985 344 17974852766072174874
20871998 22 18337952294825879106
20871999 31 18117005381610799142
21041028 32 18338241474937547641
21501502 16 18120089743560395187
21524375 3 17323515662548525212
22182313 1 18266723702590879980
2255824 54 18411422842641261602
22802520 49 18052807058128499206
23419403 2 17413839100003950914
23557571 272 18264487291966646130
23598291 2 18272367624514724583
2748010 2 18194663896576170796
3060560 45 18268715094379481404
57262259 84 17766014804637026486
6049 1 17676482865598379685
7364860 26 18339083812407864272
74978 22 18335988665811614851
81228 2 18119532037904233512
84936 182 17913492612318333649
9971528 1 18342736291008183506

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.83
2.77
1.1
8.39
1.41
0.03
-2.39
-0.95
-2.93
0.96
-0.03
0.07
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.585

>  <PUBCHEM_SHAPE_VOLUME>
187.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
