529388
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.4533   -0.1418   -0.0194 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.9893    1.0555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -0.6420   -1.3807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361    1.2869    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -0.8023    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -0.3779   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -1.0574   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.3414   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.1347   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    1.2476    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -0.4621    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -1.8934    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -0.7736   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -0.8038    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -1.7028   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.5127    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    0.2548   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.7990   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    1.3973   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    1.5917    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.5870   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    0.7780    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    2.1746    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    1.5368    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 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>
529388

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.31
2 -0.35
3 -0.65
4 -0.65
5 0.11
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000813EC00000033

>  <PUBCHEM_MMFF94_ENERGY>
2.7246

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15213307404381646899
11062470 55 18040437689607305415
12897270 3 18411707577661375010
12932764 1 18413395340726153435
13380536 243 17131829880336666589
14325111 11 18408887330146095523
14390081 3 18333732416131846241
14993402 34 17632293505830752053
15310529 11 18272932717519461586
15775835 57 18131069376712830340
170605 34 18409729590813591546
18186145 218 17967814899221570319
18342897 137 14189566477018192397
18342897 55 18201147819360371303
20711983 171 16343158942876369440
20765181 27 17822284674098384581
21293036 1 17418092147986351689
23235685 24 18114180895427229748
3248919 1 17386009498141622435
5084963 1 17702948015589117394

>  <PUBCHEM_SHAPE_MULTIPOLES>
201.76
5.8
1.39
1.01
0.76
0.15
0.12
1.58
-0.01
-0.25
-0.24
-0.24
-0.14
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
342.77

>  <PUBCHEM_SHAPE_VOLUME>
136.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
