3018362
 OpenBabel05082101313D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -1.0509   -0.9326    0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -0.5819   -1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -2.1148   -0.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.2886    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    0.8766    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    0.4018   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.7654    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -0.1506   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -0.6971    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    0.4997   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.5034    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -0.1452   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -0.5110   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    0.0642   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.7307   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.4289    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -0.1608   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    1.9988    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    1.2040   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3067   -0.7737    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.8035    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.4067   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    1.9398   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    1.4580   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -0.1175   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    1.3048    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    1.2540    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -0.0107   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -1.2324   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -1.1804    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6945    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    1.5714   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    0.3971    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.6363    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.5117    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7314   -1.2100    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2636   -0.0468   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    0.3364    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    2.0580    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1030   -0.7685   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    3.0613    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476    1.6478   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -2.5527   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -2.6754   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018362

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 0.28
13 0.63
14 0.09
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.9
39 0.15
40 0.15
41 0.15
42 0.15
43 0.4
44 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
002E0E7A0000003D

>  <PUBCHEM_MMFF94_ENERGY>
45.8278

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10613725 11 18335140886859794360
106641 1 16081098078181293113
10670039 82 18336260159205494045
10730089 173 18409730642632647293
10803635 8 17918274259875615822
11265709 11 13326856630136163970
12516196 113 13398629446731338634
12954195 1 18188493595913739579
13288520 33 11384111938632436009
13631057 29 16951415493508919419
13914758 101 18338802213715534410
14251751 18 17417811811234335278
14251752 14 18343301436375584742
15183329 4 18408604739100302186
17834072 8 17632294566566367728
18006028 8 14549019875639506834
19784866 170 13334730237044374594
204376 136 16081088186222510859
21315759 40 17312821597808391082
22224240 67 15140685795064575681
2297311 6 18273214227425401905
23198884 109 18260551134464530656
23402539 116 18334858325045549932
23536379 177 18412545401590575060
23559900 14 17846208986304423880
2637199 183 18259703401998169904
2838139 119 17240202144886447916
3004659 81 18341336583622780014
3009799 131 16558750092435331176
347723 3 18335140886828204608
4325135 7 16008753537314762739
5283173 99 17917994932710016888
54446538 1 18113902671313923404
59682541 35 12973901319908469116
59755656 520 16805324413716852434

>  <PUBCHEM_SHAPE_MULTIPOLES>
374.29
16.35
1.55
1.31
23.22
0.08
-0.39
-3.31
4.84
-2.16
-0.12
0.75
0.27
-0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
741.486

>  <PUBCHEM_SHAPE_VOLUME>
222.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
