5283335
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4501   -1.2468    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.3790    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    0.3007    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.7340    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.0243    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    1.8256   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -1.2745   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.7399    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.2030   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212   -1.2306   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -0.4409    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.2360   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    1.1267    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.4345    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.5414   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.8889    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.0203    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.8552    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.7976   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    1.7821   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -1.4382   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -2.1706   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.4327   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.7617    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -0.2534   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764   -1.9750   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283335

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
24 0.15
25 0.15
26 0.06
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 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>
00509E0700000018

>  <PUBCHEM_MMFF94_ENERGY>
2.9769

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18113610158439501797
12932764 1 17823414890701008856
13296908 3 18411409609851972600
14123255 352 7925332010522981814
14251710 61 18412549794925803158
14252887 29 18340768255478331842
14390081 3 8358255973020468908
15276787 5 15841559552125498531
19107657 162 18342171146558634470
19766037 51 18187376457739686595
19782 4 10447654547860663451
20211469 16 18409449180503577460
20281407 28 18412823590258057600
20645477 70 18193261104512471351
20671657 53 17748823025255409396
20711985 344 18043227090636141421
20871998 22 18411698819922527432
21061003 4 17561358461588343560
23500284 214 9007054703342855159
305870 269 10879995748533411660
449060 23 18410852165925292467

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.73
1.89
0.94
1.49
0.42
-0.03
-4.78
0.13
-0.39
-0.07
0.14
-0.19
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.335

>  <PUBCHEM_SHAPE_VOLUME>
127.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
