6143
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.6671    1.3626   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.3395   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -0.4129    0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -1.4459   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -0.1071    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391   -2.1269   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -2.3887    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    0.0027   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.0358    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.2553   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.2885    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    2.3983    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.1432   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -1.6654    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -1.3190    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -2.3722   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -3.0589   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -1.4763   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -1.9272    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -3.3246    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -2.6424    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -0.9134   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    0.9686    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    3.1786    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    3.3767    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    0.0804    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -2.3896    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -2.0384   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -1.5046    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6143

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.78
14 0.3
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
3 -0.73
4 0.14
5 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 6 7 hydrophobe
6 5 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000017FF0000001D

>  <PUBCHEM_MMFF94_ENERGY>
46.1146

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18265340679760438184
11067466 332 18043544999382164862
12202030 40 17821442456844901979
12553582 1 18122345674884731882
12841375 5 18128279906822710390
15276787 5 14763226609955046246
16945 1 18269549593139382732
17990270 104 18342735170127090942
19766037 51 18266200368988737023
20201158 50 18261387901272782243
20645476 183 16962134296795746124
20645477 70 18341322384049196071
20711985 344 17621604912799974476
20871998 22 18270970016291622454
22445834 79 18201165450565157081
232386 152 17830165810443747642
2334 1 18339920420381336564
23552423 10 18335140834840535268
23557571 272 16733254729388106197
2748010 2 18268983203022600532
33824 294 18192430998892716267
5493415 88 18334852780010681714
576247 118 17912395067801032918
5902787 121 18262796251093072658
6338986 31 17979328911904631342
7364860 26 18272929436259496876
81228 2 17621875388392158192

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.39
4.79
2.89
1.09
3.91
0.03
0.21
-2.31
-0.35
-1.81
-0.36
0.17
-0.64
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.842

>  <PUBCHEM_SHAPE_VOLUME>
156.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
