5282714
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    4.2261    0.5245   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -1.4954    0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.8319   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    0.0646   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    0.0358   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    0.9106    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -1.2492    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    0.1464    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    0.5211   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.2904   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    1.1252    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    1.7595   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.2293   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -0.8570    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.6698   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8998   -0.2018   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    1.2039    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    1.8365   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.7047   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -1.9827    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -1.0543    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.7564    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.4315   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    0.0317   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282714

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
15
20
39
33
51
38
36
53
8
46
5
45
2
54
12
50
28
40
42
9
22
16
47
34
37
21
24
11
14
7
13
41
31
4
26
23
3
19
17
48
52
18
35
10
44
25
6
27
43
30
32
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.71
2 -0.57
22 0.15
23 0.15
24 0.5
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 10 anion
5 3 4 5 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>
00509B9A0000000F

>  <PUBCHEM_MMFF94_ENERGY>
5.6753

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411138026311649124
114248 4 18040716995446157533
11987891 38 18411420596420663199
12032990 46 18342176678634591873
12932764 1 17059761261149494185
14123238 8 18260547848487547100
14252887 29 16845579707763188982
14325111 11 18410575058909229361
15477762 27 18408324393346737964
177051 138 18130508548257014518
17834074 16 18408887351885208827
190213 19 18334855017672707965
1986462 14 18334011671053700037
20281407 28 17846494829188637873
20645477 70 18262237720840632562
21119208 17 17603583028326006423
21293036 1 17967813855423146081
22485316 2 18413666911645221661
23402539 116 17167854266492802500
23402655 69 17967810514086393549
53428517 29 11959734867328335083
548570 60 10809336750560647399

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
9.2
1.15
0.71
1.2
0.31
0.01
2.46
-1.23
0.16
0.07
0.15
-0.04
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.283

>  <PUBCHEM_SHAPE_VOLUME>
122.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
