5283356
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3831   -2.2429    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.4211    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    0.9038   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    1.5501    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -0.1857   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    2.2886   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -1.0185    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.3346   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -2.0233   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    0.6616   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.5565   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -1.1331    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.0488    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.3672    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    1.4232   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    1.6397    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    2.2674    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.1472    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -0.8477   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.2905   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    2.8100   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    3.0731    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -1.5669    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -0.3609    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    0.6100   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.9356   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -1.5168   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   -2.6113    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -2.7143   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    1.2278    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -1.1505   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.5096    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283356

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.29
11 -0.14
12 0.5
30 0.15
31 0.15
32 0.06
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00509E1C0000002E

>  <PUBCHEM_MMFF94_ENERGY>
4.6101

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18339361993376507755
12824470 246 18412266120688207113
12892183 10 13183020734987780621
14123255 352 9943811079763304963
1420 369 18413390921394995722
14251705 54 18270965613976985870
14251710 61 18412263904891380830
14251731 5 18410575110554598243
14251764 30 17750251325594448635
14252887 29 18266173031759268529
15061688 2 9583526408150454257
15375462 189 17916864750219340204
18915474 69 18187368748310235582
19422 9 18410018753492033869
19782 4 9799699185911372027
20112054 13 11384117444479855233
20281475 54 18411142449948719913
20388580 30 18115030830531546501
20621476 21 17845387565731189902
20621476 91 18125128724173454090
20645477 70 17973994348518446111
20671657 53 18261116308974005109
20711983 138 18202274793315356761
20871998 22 18338792441921585641
20871999 31 17895186701941417277
21061003 4 16916491580636332928
21354914 76 18341049734897877879
21499 59 7853582296556385025
21713013 43 17822002121148374767
22485316 2 18411980286488638597
22620623 9 17313648383481652719
23403322 49 18408884014394699071
23590187 135 18408595964192252106
23590187 32 9007057976160967683
27216 239 10303514131114905125
4416823 128 18410572907362605675
548570 60 8935009148277820047
59345606 119 18340767027592672350
59345606 38 9223230741268819291
7062679 13 18408601469929395034
94968 8 18189895494882060987

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.01
2.41
0.93
2.93
0.29
-0.05
9.2
0.32
-0.92
-0.14
0.05
-0.24
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
438.751

>  <PUBCHEM_SHAPE_VOLUME>
153

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
