564
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.0005    1.7606    0.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    0.1224   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    1.0034    0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.1708   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504   -1.6332    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -0.3168    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -0.4440    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    0.2073   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.4712   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -2.0584   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.6148   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -2.2216   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -2.2925    1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.9085    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    0.5552    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.8153    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    0.1180    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    0.8252   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -0.6266   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651    0.4384    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.7769    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    2.3606   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
564

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
7 0.06
8 0.27
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
4 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000023400000017

>  <PUBCHEM_MMFF94_ENERGY>
0.944

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17329443146749970675
10149128 76 18338800013763831424
12897270 3 15697994124248084274
14128692 85 10663811997109797714
14390081 3 18411703175219539840
15775835 57 18130790027296726656
18342897 96 18270399382604967253
20653085 51 17986966158299397731
21028194 46 18335706013760397534
23235685 24 18408605842342661185
23552449 1 18194405725664993586
528716 315 12751248033830358472

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.5
4.59
1.5
0.93
3.62
0
-0.07
2.27
-0.24
-0.47
0.16
-0.33
-0.04
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.818

>  <PUBCHEM_SHAPE_VOLUME>
107.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
