107071
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.7760    0.8174    0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    0.9534   -1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.9359   -1.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5935    1.0488    0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858   -0.5070   -0.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -0.4258    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4808    1.5478   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.6206    0.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776    1.8307    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.8289   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.7746    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -2.6003   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599    0.5474   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.3273    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.6340    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    0.4239    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -1.6280   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.1067   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    1.2456    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.6874   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -0.5233    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919    2.6400   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    1.1369   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    2.6033   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    1.4760    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    2.8950    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.2143   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -1.8378   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -2.0828    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -3.6689   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    0.2776    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -1.2616    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.1794    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    1.3794    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.1630    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    0.6505   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -2.2577   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -2.2234   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -1.4239   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  6  0  0  0
  6 11  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  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>
107071

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
17
25
30
28
12
2
32
20
3
18
29
26
8
15
31
5
11
22
13
7
9
16
10
14
4
24
23
6
21
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
29 0.15
30 0.15
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
4 14 15 16 17 hydrophobe
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001A23F00000011

>  <PUBCHEM_MMFF94_ENERGY>
98.3892

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.348

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18262810673461195144
10922523 26 18187360987636686677
10980938 120 18343310279386167107
11067466 332 18337681904911930516
11086676 242 18340775823258355386
11471102 22 18411694370557740642
11582403 64 16096482486988538373
116883 192 18117836603680120573
12382932 28 18131071545518405515
13764800 53 11887367232459739719
14178342 30 18270108153883894393
14787075 74 16767312308311810729
14817 1 12716782935566951180
15001771 113 18050857619596191560
15207287 21 17897430899356858075
15309172 13 18195252336780815657
15375462 189 18342465867182785643
15775835 57 18342459304361909495
16945 1 18115871965358395772
17990270 104 18334856078397709266
18981168 100 13614241430111056777
19049666 15 18263354790231248677
20201158 50 18334859389875724811
20559304 39 18202005391116746371
20645477 70 18408882923889679007
21501502 16 18409730651554605501
21730867 7 18409729586101990188
22445834 79 18272939336195764763
22721475 48 18263369096471659123
23419403 2 17904444512527343136
23557571 272 16371297743644848521
2748010 2 18265885874551062788
2871803 45 17983290714756990615
3797600 57 16986315143129716451
458136 41 18265351666513582740
495365 180 18200579368044649041
568465 68 18196628758267447186
7364860 26 18343022172890430142
81228 2 17188688650703789744

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.56
2.36
1.26
5.05
0.95
0.11
0.68
0.64
-1.65
-0.02
0.18
-0.17
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
727.313

>  <PUBCHEM_SHAPE_VOLUME>
193

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
