385
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.1886   -1.5851    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -1.6016    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -0.1699    0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -0.1596   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    0.5149    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    1.3814   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    1.3771    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.5472   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.5158    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668   -0.4076   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -0.4125   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -0.1116    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.1437   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    2.0343   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.0308    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.0359    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    2.0180   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    1.2046   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.0277   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -0.0709    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    1.1506    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.2048    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.2268   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
385

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
11 0.66
2 -0.65
22 0.5
23 0.5
3 -0.57
4 -0.57
8 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 10 anion
3 2 4 11 anion
5 5 6 7 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000001810000001D

>  <PUBCHEM_MMFF94_ENERGY>
7.6534

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 9295289447471103279
12932764 1 18410844465017178285
19766037 51 18342748415880214756
20201158 50 18411975853955788562
20279233 1 18338778074891671777
20281407 28 18408882940800392729
20645477 70 17917131824133706716
20653085 51 11170729669901423541
20871999 31 17748821917333032885
21293036 1 15357701906838901161
23402539 116 16733259067774514748
305870 269 11743852343104386084
449060 23 18186798114828977321
528716 315 17603871091445055949
53428517 58 12107794016418927441

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
6.35
1.45
0.94
0.24
0.18
-0.01
1.7
-0.04
-0.01
0.01
-0.05
-0.14
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
380.933

>  <PUBCHEM_SHAPE_VOLUME>
125.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
