9855795
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.7660    0.3321   -0.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8649    1.1328    0.4201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6353    0.8057    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -1.1750   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.0642   -0.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2570   -2.0500   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    0.4679    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -1.5294    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.5848   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.9579    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.7231    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    2.6146    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069    0.4333    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791   -0.5960    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955    1.7243    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.1072    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    1.8349   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.8364    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -0.0052   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.0957   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -3.0828   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    1.0419    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.4611   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -2.1816   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -1.6449    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -0.0071   -2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.6334   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.3275   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -0.9387    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -1.4878    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -2.7960    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    3.1306    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788    3.1240    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    2.7473   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.1291    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -1.1400   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -1.3031    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462    2.0488    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    2.5113    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  6  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  6  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9855795

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.29
13 -0.28
14 0.14
15 -0.3
31 0.15
38 0.15
39 0.15
4 -0.28
5 0.14
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 4 7 10 11 rings
6 1 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0096633300000002

>  <PUBCHEM_MMFF94_ENERGY>
34.8225

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.169

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335136449457074538
10465860 228 17986402079054336545
10608611 8 18409445873769318585
10967382 1 18411697703273014184
10980938 120 18409727348656072754
11086676 242 18042114376299483506
11471102 22 18334587832067989763
12251169 10 18410005559172840810
12382932 28 18340205168223093955
12491281 212 18338236071657140674
12696612 119 18410011018033991428
13132413 78 18341890736681280024
13140716 1 18266451195278971818
13380535 76 18413106173574038759
13581323 91 18334575758877951579
13922767 16 18337667495486601885
14144814 61 18411417289274558073
14344429 50 18411707590477588324
15375462 189 18041549244587396914
15442244 35 18411415072976611218
15501101 241 18114179696798960476
15775835 57 18339084894491384776
15852999 172 16200150993085076230
16945 1 18336814343103790238
17804303 29 18336268937917797182
18186145 218 18059023791345524201
200 152 18272072912928472111
20511035 2 18261966244136154918
20559304 39 18409454682372533865
20671657 1 18337115673725184676
21501502 16 18268704090014022006
21524375 3 18201157749551632207
21730867 7 18408041797161977937
22094290 62 18411697707673587016
22445834 79 18334287669430325538
22854114 111 18410013260254989273
2334 1 18050563242368847220
23402539 116 18059563716137417077
23463225 33 18408882927709665145
23526113 38 17556340294703437134
23557571 272 16702297932653601403
23559900 14 18200043958075950076
2748010 2 17907284465009399462
3286 77 18334011688006637767
53812653 166 18413105087020724312
6333272 397 18340488984015191489
7364860 26 18341900688141363654

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.86
2.27
1.01
3.83
0.36
0.41
0.71
-1.8
-0.67
-0.11
-0.31
0.08
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.13

>  <PUBCHEM_SHAPE_VOLUME>
178

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
