23367
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -0.4039   -0.7742   -0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    0.0833    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -0.2022   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -0.6056    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6626    0.6059   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -1.3872    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    1.8588    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.6065    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -1.3363   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.4372   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -0.9800   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.9306   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   -0.1443    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    1.7663   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    1.2287    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -1.0962   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    0.4128   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.2814    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -1.2123    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    0.8918   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -0.0078   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393   -1.6629    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -2.3317    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    1.6285    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    2.4251   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    2.5114   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.4094   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -2.3447   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -2.0479   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    1.3889   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -0.5626    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.8368    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    1.8798    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23367

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
6 0.06
8 0.66
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe
6 10 11 12 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>
1

>  <PUBCHEM_CONFORMER_ID>
00005B4700000066

>  <PUBCHEM_MMFF94_ENERGY>
40.4482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18113900455025986485
11132069 177 17168140144138019807
12032990 46 8862950476155498054
12119455 92 18413101770979112742
124424 183 18260268559591200314
12500047 106 18040719203075659434
12596602 18 14707219815793494989
13103583 49 12540981725444982453
13675066 3 15864068762970195015
13922767 16 18410855473382341830
14004511 7 17530965791364639947
14251764 30 12540689272051997360
14251764 38 18411702084251361345
14252887 29 13334730224491873080
14993402 34 15913326909622178631
15219456 202 18335424594560284855
15239191 94 9007062344374699429
17834072 14 18412829079310813928
18186145 218 18270979997579515859
19026448 4 18261398883267132042
19107657 47 18341898510698400730
19422 9 10665219341643782270
200 152 17561363963298836333
20645477 56 18260272945348921451
20645477 70 18202287970048310686
20871999 31 17561070428992994839
21256008 61 14908175374152927019
21618674 57 17894908508145413600
231179 274 18342461469257437822
23402539 116 18409158914071586581
23402655 69 18130788953533823349
23557571 272 18262531393603299275
23559900 14 18410293584513137882
2871803 45 11743839140664925445
3268164 11 14764353712900793665
351380 180 18408880733255897949
4028521 119 18334851680921280957
4047638 21 18334579023042566475
548570 60 18335136505592550781
57096353 35 15841838845432863687
633830 44 18113897177855215478
6430166 295 17675922080097478717
83771 10 9079116656914993575

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.42
1.67
1.08
5.35
0.52
-0.07
4.06
0.37
0.16
-0.03
0.38
-0.23
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
596.75

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
