43234
 OpenBabel05082101303D

 39 41  0  0  1  0  0  0  0  0999 V2000
    1.3680   -2.3252   -0.2120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.2048    0.4597 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -0.6794    0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    0.6134   -1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988    1.8517    0.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    2.5381   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    1.6749    0.8021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.4899   -0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4939   -1.0983   -0.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8299   -0.6544   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -2.5908   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    1.7213    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.3850   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -2.9793    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.8484   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.5618    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -4.4817    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.9044    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.5058    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    1.3407    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    0.2727    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296    2.4019   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.5719   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -1.3069   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -0.5293   -2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -3.2102   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.8715   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    2.6671    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.6815    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -2.4734    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -2.6523    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    2.5527    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -4.8469   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -5.0143    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -4.7322    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   -1.8653    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    2.4309    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211    0.7513    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.8456   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  1  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43234

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
85
37
23
92
8
19
7
89
108
20
100
51
9
30
40
109
32
86
79
42
87
93
98
101
69
74
67
41
17
68
95
72
106
16
52
83
94
55
60
49
88
27
105
12
22
50
97
61
15
53
54
47
11
43
35
102
31
58
45
64
111
1
14
70
66
24
62
107
90
104
28
44
48
59
63
10
80
18
21
34
29
3
99
65
46
13
25
4
91
84
81
78
82
71
6
33
77
36
5
96
103
56
76
73
110
57
38
39
75

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.28
12 0.26
13 -0.14
15 0.18
16 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.04
21 0.18
22 0.37
3 -0.56
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.56
5 0.31
6 -0.71
7 -0.57
8 0.7
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 7 20 cation
3 6 7 22 cation
5 3 4 8 9 10 rings
5 5 6 7 20 22 rings
6 13 15 16 18 19 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
0000A8E200000055

>  <PUBCHEM_MMFF94_ENERGY>
58.8686

>  <PUBCHEM_FEATURE_SELFOVERLAP>
43.403

>  <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18340204094576410200
1100329 8 18121494649075617562
11370993 70 18265051332393504265
12553582 1 17693374851430055502
12788726 201 18269254881464083259
13004483 165 18123184873077249539
13052359 8 18409448089998622203
13134695 92 17544757184850755167
13140716 1 18342173406044209576
13583140 156 17240478083244378761
138480 1 17041197940187241595
14178342 30 18336535101831775218
14787075 74 18201711817839862917
14866123 147 18408882927779016882
15042514 8 18410298046672499849
15295992 7 17418086641912495752
15309172 13 18196655099022649153
16945 1 18197505025726616636
17980427 23 17168442454270797805
19591789 44 17762059839589308862
21033648 29 18266725897130193232
21041028 32 18049726514025995063
21236236 1 18413105095943072130
21524375 3 17987231140770847733
22182313 1 17631754719685104974
22224240 67 18271531897421004625
23227448 37 18411138043496975052
23558518 356 18116716407716453384
23598288 3 18271245040185146502
312423 11 18188775097334915204
34934 24 18341607067382333208
350125 39 18268149932402189024
352729 6 18201444661804043204
3759504 43 18410853222466239356
4340502 62 18340209579297211001
5104073 3 18339911706815652104
59755656 520 18335693893267639103
633830 44 17627795210483159165
6443956 14 17831297577291987583
69090 78 18341610369637300737
77188 2 17832989725823635315
81228 2 18196629986580789581
8272917 22 17838618851532566165
9709674 26 18343585131460367966

>  <PUBCHEM_SHAPE_MULTIPOLES>
429.81
8.35
3.97
1.12
10.3
3.32
0.34
-1.69
-2.21
-6.23
-0.87
-0.7
0.1
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
902.358

>  <PUBCHEM_SHAPE_VOLUME>
245.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
