24835
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.8374    2.0830    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.5597    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -2.6291   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.3648   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    0.6926   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    1.3849   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.0783    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -0.9617    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -0.2482    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.2682    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -0.5243   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    3.4111   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -1.0021    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809   -1.8214   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487    1.3863    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    1.2089   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    2.3956   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -1.7965    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -2.2954    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -1.0344   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    3.7099    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    3.5426   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    4.0802   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9586   -1.8823    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -0.5281    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -1.9682    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24835

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
55
4
28
47
39
12
40
23
41
54
48
9
43
51
20
32
45
52
44
7
11
27
14
26
36
49
53
10
15
2
25
34
38
21
46
16
42
30
8
17
35
18
31
29
19
22
24
37
6
3
33
5
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.29
12 0.28
13 -0.3
14 0.66
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
24 0.15
25 0.15
26 0.06
3 -0.57
4 -0.14
5 0.28
6 -0.15
7 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
6 4 6 7 8 9 10 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000610300000037

>  <PUBCHEM_MMFF94_ENERGY>
63.1195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194680595156076500
10608611 8 18261383482136874765
10967382 1 18338514247945948004
10980938 120 18267019642795910345
11471102 20 18410004451472107621
11543360 7 15719690791642168119
12032990 46 18338799996484164171
12346645 6 18339640169391093069
13380535 21 18120380010366503907
13380535 76 18119239820829193552
14252887 29 18272368625142104722
14648413 74 18335982081246584714
15219456 202 18260542377195064589
15442244 35 18341054017191437641
15477762 27 18412822482272793207
16945 1 18412258475641067189
17990270 104 18409726253202009419
193761 8 18049719917003434810
20339313 130 18341051834894149643
20559304 39 18412263960319806313
20645477 70 18337096961006123007
20671657 1 18269279121758004229
20708731 107 18408609188048260404
20871998 22 18340204077227761898
21029758 27 18338520742163469998
21501502 16 18124307465943429639
21524375 3 17757540133655262792
221490 88 18335425698736307579
22959321 4 18410576214904220043
23402539 116 18196075669475002414
23557571 272 17839462189967549086
2748010 2 18195790887114621204
3071541 12 18338801220502331796
3071541 158 18333727992321137668
3071541 250 18411145705544259060
3071541 37 18262805205910084580
458136 41 18120951756466026305
54173680 148 17834113044048866680
5902787 121 18260820454267341907
6049 1 18040711468403691581
7364860 26 18339642351324254140
81228 2 17763172553893727448

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.74
2.94
0.7
5.77
1.66
-0.01
-2.6
-0.34
-3.24
0.23
0.18
-0.09
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
559.566

>  <PUBCHEM_SHAPE_VOLUME>
152.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
