5362623
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.7655    0.7632    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -1.5185   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.2670    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -0.3638    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.6982   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.6556   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.4540    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.7349    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -0.1506   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.0981   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.2545    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    0.1065    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.3021    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.3713   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.5036   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    1.4137   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    0.3545    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    1.7694    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -0.2317   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    0.8362    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -0.9054    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    0.2222   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -0.0001   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -1.1574   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362623

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.15
16 0.15
2 -0.57
3 0.2
4 0.14
5 -0.29
6 -0.29
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051D3BF00000085

>  <PUBCHEM_MMFF94_ENERGY>
16.8887

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17275105016086190896
12932764 1 13768200666228959416
13690532 89 18409446977180053871
14123238 8 18411419518478590084
14325111 11 18335423494969464393
14993402 34 18261104175812342693
17834076 25 17917994975532484416
18511873 20 18333172764813729828
190213 19 17168147831981877136
20201158 50 17846785100295397958
20211469 26 12823297883894526068
20279233 1 17275111639068186358
20645477 70 18337110064877840590
21119208 17 18333449841722629052
22485316 2 18411135844969331706
23380061 127 17203328879723915233
23402539 116 18059569166182221501
3248919 1 17131287838505659696
366044 4 18411419497167511315
42627469 27 18412553089165427065

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.95
1.02
0.75
3.58
0.15
0
-0.05
1.06
-0.34
0.02
-0.16
-0.01
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.663

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
