162595
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.3242   -1.7661    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -2.0592   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -0.0559   -0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -0.1288   -0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9034    0.6516    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.0534    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -0.2782   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    0.6003   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -1.4444    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955    0.7191   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1199   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    2.1021    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    0.9078    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    2.8900    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    2.2930    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -1.3244   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -3.1734    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -1.1218    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074    1.6579    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    0.7934    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -0.1063   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.5449    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -0.9499   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -0.6984   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    0.6899   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    1.6866   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2058   -1.8514    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -1.4221    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -2.1411    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    2.6936    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.4762    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    3.9689    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    2.9071    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -3.4965   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -3.7237    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -3.3691    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162595

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.18
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.63
17 0.28
2 -0.57
26 0.06
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
4 0.06
8 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
1 9 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00027B2300000032

>  <PUBCHEM_MMFF94_ENERGY>
52.5454

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17846221085891583811
11265709 11 18194960747710056306
11370993 144 18334305258281271401
11405975 8 18337676322098128185
11552529 35 17984993850042672771
12107183 9 18053393102495786977
12346645 6 18341614845125059516
12553582 1 18269830913697945574
12616999 72 18113909298553702644
12644460 14 18412269453566919953
13140716 1 18052249889106587080
13533116 47 18410015459911332291
13740256 8 18263085431172787210
13955234 65 18411982506986633824
14252887 29 18114185267487867305
15375462 189 18131631222749088297
15442244 35 18269838618647663249
15842332 3 17774427408587323053
18785283 64 18188770673244481948
20645477 70 18336809949499881439
20693207 138 17968101906406561983
20871998 22 18056200172544850166
21041028 32 18270118998481514465
21065198 57 18408325488943161113
21065199 12 18336267924954361969
21065201 7 17022897935469543537
221490 88 18335701611286926828
2255824 54 18341613762872402828
22943178 12 18041268916361523373
23526113 38 17821739324815642472
23557571 272 17167856478780943813
23559900 14 18335419058790493745
23598291 2 17988917886186483157
3071541 37 18335988657390478852
31174 14 18335135392953226700
3286 77 18260833657260475687
33824 294 18338800116874870584
3421961 26 18410292476010363146
458136 41 18264210382028858220
474 4 18196370544517782361
5104073 3 18341900667167655361
54173680 148 17546443380636760712
6049 1 17968087599870389021
621550 34 18188768486969153933
633830 44 17985832768012497524
7364860 26 18413106173679345380
7970288 3 18120373159620503915
81228 2 17549823283422544264
8272917 22 18342746225531328805
8863177 126 18187942698044752267
9709674 26 18261399996270264915
9999458 23 18337959020866504052

>  <PUBCHEM_SHAPE_MULTIPOLES>
333.13
9.57
3.03
0.94
13.02
0.83
-0.27
3.39
2.18
-4.99
0.47
0.91
0.21
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
675.988

>  <PUBCHEM_SHAPE_VOLUME>
195.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
