15553243
 OpenBabel05082101323D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.8691   -0.0413    1.2398 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -1.4867   -0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.6474   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.0747    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -1.2009    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.7462    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -0.9963    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    1.6145   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2474   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.6899    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -1.8602   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -1.6604    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -0.0151   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    1.3622    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    0.8885    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.3751   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.0377   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    2.1419   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.7566   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    2.2373   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    2.1389    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15553243

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
10 0.06
15 0.37
2 -0.57
3 -0.57
4 -0.73
5 0.36
6 0.23
7 0.65
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00ED52DB00000034

>  <PUBCHEM_MMFF94_ENERGY>
15.4678

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18339933700657430314
14325111 11 18410859879718120306
14350558 41 11023816292972371641
14390081 3 18334012783070408497
15775835 57 18411704304685435225
20653085 51 18411140229445073875
21028194 46 18334864895949704811
3248919 1 17060066947157383298

>  <PUBCHEM_SHAPE_MULTIPOLES>
192.93
5.45
1.71
0.97
2.14
0.38
0.09
2.28
-0.24
-0.14
-0.34
-0.6
-0.05
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.992

>  <PUBCHEM_SHAPE_VOLUME>
125.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
