80454
 OpenBabel05082101303D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.7427    1.3908   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    0.3922   -0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    0.6364    1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.2941   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.1514    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -1.1648   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.6108    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    1.7821   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.5255    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5278    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.4021    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -0.7976   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    0.3511   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.7849   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -1.8032    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -0.5274    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -1.8149   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.5587   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.8021   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    2.3950   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.3857    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -0.7099    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -2.3494    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.0682   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80454

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 -0.15
12 -0.01
2 -0.28
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.06
7 0.66
8 0.46
9 -0.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00013A4600000021

>  <PUBCHEM_MMFF94_ENERGY>
20.3774

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18114454583301191625
13764800 53 10375869718716351423
15207287 21 18199452303705914006
15775835 57 16660361471958092423
16945 1 18195257623864354044
17990270 104 18191307280586328829
20201158 50 18342458110234680079
20645476 183 16153422853017321611
20653085 51 13696168300723387750
20711983 138 18409729547579069161
20711985 344 18188203183188894853
21061003 4 17274820216952395506
230 275 9583251499909778766
23552423 10 17895761823557699017
23559900 14 18189885436744088658
305870 269 11239730642767418804
369184 2 15841555150142644819
568465 68 17703502234148378090
81228 2 18196381316147983376

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.55
1.6
1.16
0.22
0.27
-0.01
-2.08
-0.11
-0.08
-0.09
0.37
-0.18
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.372

>  <PUBCHEM_SHAPE_VOLUME>
135

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
