547350
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    1.5529    0.4453    1.4440 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.0684    0.3698 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    0.2475    0.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    1.1796    0.9180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0332   -0.8257   -0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6998   -1.0327    0.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0951    2.0660   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -1.5324   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.7291   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    2.8067   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.5779   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.0211   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768    1.8600    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.4407   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -1.6512    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.1622    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.5055   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    2.8085   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -1.9774    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.3516   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -0.1798   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -1.6769   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    2.1290   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272    3.3817    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    3.5112   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.2001    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -0.0948   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -1.1264   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    1.0559   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -0.4769   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.0627   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  1  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
547350

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
16 0.36
2 -0.46
3 -0.9
4 0.5
5 0.5
6 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 11 hydrophobe
1 12 hydrophobe
1 3 cation
1 3 donor
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00085A1600000002

>  <PUBCHEM_MMFF94_ENERGY>
12.6706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18409726279109106047
11206711 2 18341050722518641086
13380536 305 18191302891298719787
14120999 15 18263939871924059084
14614273 12 18268720402479186286
14817 1 17471233679429230160
161256 15 18272640264347762753
16945 1 18409725157969654715
17775402 16 18334577974833286599
17990270 104 17907011038511582323
20233049 118 18041263457035979999
20511035 2 17116891060805648258
20711978 78 16629946820081225208
20711985 344 18339359665108549105
23402539 116 18341891926735452470
23419403 2 17560217181656880288
23557571 272 18271801286143056904
23559900 14 17698155150869760434
23595355 12 17836359719819011179
241688 4 18413112766163838914
2748010 2 18124024886996502819
3060560 45 18129644405301397311
353137 74 18334021579274077044
4369600 1 18336263556381927546
7364860 26 17839461438116228361
81228 2 18410857612033644425

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.67
4.28
2.59
1.22
0.25
1.51
-0.17
-1.34
1.8
1.06
0.29
-0.63
0.15
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
445.586

>  <PUBCHEM_SHAPE_VOLUME>
161

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
