5282718
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.2556   -1.1081   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.1048   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    0.7363    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.6202    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -0.2088    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -0.7528   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -1.0145    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -0.0311    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.0276   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.6264   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    0.5378    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.7721    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.8779   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    1.3879    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.0707    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -1.2509    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.5730   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -2.0434   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    0.7480    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.5679    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    1.2896   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    1.2207   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -0.1267   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -0.9538   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  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  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282718

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
17 0.15
18 0.15
2 -0.57
24 0.5
4 0.14
5 0.06
6 -0.29
7 -0.29
8 0.14
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 1 2 9 anion
4 3 4 5 6 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>
00509B9E00000006

>  <PUBCHEM_MMFF94_ENERGY>
3.9811

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 8790885164472815510
11062470 55 17530685402993458640
12162725 195 17458347437775028268
12932764 1 18342458123208934584
14993402 34 18202566193908325156
18186145 218 16081089238584462874
190213 19 17203889660882213212
19422 9 11599997773791250506
21293036 1 18342459265865413814
22959321 105 18411698798436849223
23402539 116 17022900185805787179
3248919 1 18340212886479914954
42627469 27 14129059192458401809
528716 315 17917715699051495623

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.75
1.1
1.03
2.77
0.08
-0.1
-0.07
1.96
-0.17
0.09
-0.27
-0.16
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.956

>  <PUBCHEM_SHAPE_VOLUME>
122.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
