100495
 OpenBabel05082101313D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -0.6871   -1.3763    0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -0.6965   -1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206    1.8796    0.3773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    0.3620    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.1467    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    0.7077   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.8707    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    2.2107   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -0.3111   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -0.7984   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.9868    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -1.1794   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    1.4214    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -0.7447   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    0.5556    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    0.7762    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    0.8280    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -1.5446    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -1.3309    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    0.2673   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761    0.3104   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -1.8306   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -2.9331    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    2.7038   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.6470   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    2.4349   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.1946   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    2.4322    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -1.4188   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    0.8939    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.6524   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    2.8261    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100495

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.4
32 0.4
7 0.28
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001888F00000013

>  <PUBCHEM_MMFF94_ENERGY>
45.4194

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410854399297834424
10922523 26 18410579508505793578
10980938 120 18271529796722774506
1100329 8 16463892715513451306
11543360 7 12391509823728494842
12077114 3 18335137592219016721
124424 183 18409166593093517858
12500047 106 18187363199212521555
13296909 8 18187083996679705471
13464514 151 17906734700764131053
15219456 202 18411702092871989446
15653759 3 18187652426673559123
16945 1 18200888266028698898
17802600 8 18339642343018980939
17834069 15 18408606967497388259
18186145 218 18201449055465929226
19049666 15 18335145237076518683
200 152 17703221923360901879
21249577 43 18410293588385910513
23402539 116 18268987752026333551
23503958 8 16950571016416349699
23559900 14 18338799997259468334
2748010 2 18343028804230166990
351380 180 18410287008912562557

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.97
7.01
2.06
1.05
0.4
0.47
-0.14
1.57
0.67
-1.16
0.01
-0.56
-0.09
1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
590.398

>  <PUBCHEM_SHAPE_VOLUME>
170.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
