6194
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.5190    3.2352   -1.0619 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -2.9735   -0.9681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.0050    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.8574   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    0.5014    0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -0.9377    0.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377    0.2046   -1.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.7177    0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -0.4640   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.1856   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    2.8211    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.7893   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -0.6347    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    0.5475   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -0.5514   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047    1.5037    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    2.0563    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -0.0531   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226   -0.6231    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    2.5699    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    3.7295    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159   -2.2703    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -1.6813   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    1.0475   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -1.4943    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.5068   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6194

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.11
11 0.29
12 0.29
13 0.62
14 -0.04
15 0.69
2 -0.29
24 0.15
25 0.37
26 0.37
3 -0.57
4 -0.57
5 -0.84
6 -0.49
7 -0.54
8 0.37
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
6 6 7 10 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>
6

>  <PUBCHEM_CONFORMER_ID>
0000183200000034

>  <PUBCHEM_MMFF94_ENERGY>
52.6469

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18125998519074287804
12326174 3 18265591329825340144
12423570 1 11234620400647796488
14761567 1 17464508946144176077
14817 1 15324991710969775242
16945 1 18340210811662492665
20511035 2 17393317037262015328
20671657 53 18272658900216563719
20711985 344 17974854960636874146
21296965 67 18199468766468475230
21524375 3 17469305393806261257
22802520 49 18267853995748340412
23526113 38 18113627797564497522
23557571 272 17694754365156204426
23728640 28 16683733485962141378
2748010 2 18264187163192978437
3060560 45 18197775716283034068
53812653 217 17616539454067133290
7364860 26 18269272524725043933
81228 2 18120665630176754480

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.75
4.22
3.34
1.36
0.01
2.93
0.32
-4.63
-1.35
1.26
-0.54
-0.08
0
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.945

>  <PUBCHEM_SHAPE_VOLUME>
172.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
