213021
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -5.1849    0.7158    1.0092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -0.8214   -0.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -0.9111    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   -0.5071    0.3432 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294    0.9249    0.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.6286   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.2352   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.0284   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -1.9362    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    1.0970   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -1.1968   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.4303   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.4306    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.3985    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    0.2676    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -1.5596   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    0.1135   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -2.2940    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -2.7901    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -1.6268    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.8924   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395   -2.2554   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    2.0641   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.8523   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4848   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    2.4706    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
213021

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.16
12 0.06
13 -0.15
14 0.49
15 0.66
2 -0.79
21 0.15
22 0.15
26 0.15
3 -0.62
4 -0.56
5 -0.56
6 0.51
7 -0.14
8 0.44
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 acceptor
3 2 4 8 cation
3 4 5 15 cation
6 3 7 10 11 13 14 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>
1

>  <PUBCHEM_CONFORMER_ID>
0003401D0000001F

>  <PUBCHEM_MMFF94_ENERGY>
45.0655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.417

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18408890633086839512
11031198 65 16200154240470592359
11132069 177 18411422808397145781
12251169 10 18334859411329267413
12346645 44 18409443670229588642
12507560 40 18189053092976445055
13214271 11 18273494593941925855
13288520 33 11963389639683991139
13675066 3 18343863333914286574
13690532 89 7925910382964932329
13897977 58 18341613736849248372
14341114 176 18335426733459136834
14911166 2 11384111934136995615
14943859 89 17561081419070603822
14993402 34 11167941351030643087
15209294 21 18412543206202942794
15295992 7 18268430307777406832
15775835 57 18344144791241623170
17870717 6 7997696453629054592
18522853 276 18411981364425281040
19050596 39 18261397775392065533
19784866 240 12324248243639751689
200 152 18337656599376196567
20374829 77 11458427955418695177
20645476 183 12679171683865928165
20645477 56 17989770003075896676
21119208 17 10879989159773601737
22854114 59 18186518791535916872
23402539 116 18340759433547180911
23402655 69 11455903433587123219
23403322 49 11674874485351438128
23557571 272 16916785252966515511
26918003 58 17167866374512064025
2916195 48 17632285826745822736
449060 50 18411419479639281223
5104073 3 18117280259544253777
7364860 26 18197782098256750303
76465 3 13551768378191492601

>  <PUBCHEM_SHAPE_MULTIPOLES>
290.64
9.74
1.56
0.95
3.53
0.2
0.06
-3.47
-3.91
-0.06
-0.07
-0.18
0.04
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.122

>  <PUBCHEM_SHAPE_VOLUME>
170.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
