6437735
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.4303   -0.7026   -0.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.8208    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    0.2154   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    0.6140    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -1.0396   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -0.4709    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -0.8393    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.4740   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    0.7912    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.5215   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370   -0.0347    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.0116    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -1.3011   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    0.1945    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.5758   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    2.6186   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -0.3066    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222    0.0489   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    1.0439   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    0.8288    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068    1.5600    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -1.2484   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -1.9235   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.4146    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -0.1721    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -0.8311    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4349    0.0902    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766   -1.6666    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -2.5103   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    2.0036    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -2.1497   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    1.0714    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.4473   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    2.0110   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    3.1098   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    3.3940   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775   -1.1600    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068   -0.1584   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    0.5842    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  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 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437735

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
47
53
62
75
17
36
21
81
34
27
68
32
43
7
80
45
60
69
63
23
38
50
84
78
44
12
61
46
29
13
79
42
66
70
73
55
11
82
30
31
48
1
71
67
83
19
9
41
57
72
74
65
58
26
40
39
64
5
18
16
4
33
52
22
49
28
3
8
6
10
51
37
77
14
56
15
24
35
54
20
76
59

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.03
12 -0.15
13 -0.15
14 -0.18
15 -0.29
16 0.28
17 0.14
2 -0.36
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
6 0.28
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 7 hydrophobe
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00623B670000002F

>  <PUBCHEM_MMFF94_ENERGY>
57.2347

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18411415107283420118
12236239 1 17418094343041849979
124424 183 18040437711108483427
13288520 33 18273215287459553701
13533116 47 10737550740670061716
13862211 1 18412539916537952070
1420 363 18342461447434824874
15048467 5 16153422839831420807
15196674 1 18341332171725606298
17357779 13 18335123290199864013
17834072 33 17489303122576881980
17834076 25 16660362584634333258
187816 3 17748827418742955792
19141452 34 17632292414977929886
200 152 18060415798456160936
21267235 1 18412550928865604587
23402539 116 18260263027694409213
23402655 69 18271519802513101589
23536379 177 15719387322068921210
23557571 272 18411141298886785965
23559900 14 17895756321562434632
4463277 17 18413388739535505792
465052 167 18408889555150573818
474229 33 18411980252350511374
5104073 3 18198902513590122122
57003041 33 18335417946145985742
68521 5 18334293132623665668
7495541 125 17677625314135610851

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
12.42
1.72
0.81
2.67
1.03
0
-4.3
0.62
-0.57
-0.3
-0.49
0.04
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
677.449

>  <PUBCHEM_SHAPE_VOLUME>
200.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
