61953
 OpenBabel05082101303D

 36 37  0  0  1  0  0  0  0  0999 V2000
    0.9713    0.1621   -0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    0.0230    0.2486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1149    1.0643    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.3258    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.5994   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -1.4331    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    0.1334    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    0.5690   -0.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6489   -0.7777   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.1987    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    2.4755   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -1.7545   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.5473    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -0.0386   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.2874    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.3672    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.5713   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    1.3191   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.7263    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -0.9161    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    1.6623   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.1630   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -0.7036   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    0.2281    1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    1.7124    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    1.7860    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    2.8906    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    2.4694   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    3.1757   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -2.7963   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -3.5356    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -2.4688    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.5304   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.2469   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -1.1316   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.2918   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  6  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61953

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
5
2
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
12 -0.29
13 0.14
2 0.42
30 0.15
6 -0.28
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F20100000006

>  <PUBCHEM_MMFF94_ENERGY>
35.3684

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18340766060976961575
12423570 1 9467113209072094507
12524768 44 17912637209472125040
12716758 59 18130509639131169842
13024252 1 14924515276313829141
13299463 15 18342173366808631422
13898156 1 17968644004187792050
14614273 12 18263344945939164669
14761567 1 18198887159203266423
15001771 113 17905906020809241561
15490181 7 18196094343686551496
15557651 10 18056778536692973601
15775835 57 18269840804669628057
16945 1 18410847737803389385
20511035 2 17472132873924738649
20645476 183 17676763279317813014
21930827 45 18131357375391468504
22802520 49 18272943725531164926
23402539 116 18198321035363835638
23419403 2 16760788837068036297
23552423 10 18117827811808108339
23557571 272 17981325900362614704
23559900 14 18343013394757771632
241688 4 18342175587475677913
27216 239 12902974140278155262
2748010 2 17614262786751714751
276578 36 18055932995408825025
353137 74 18410571769048670311
430814 3 17769398035937840817
4369600 1 18265882730418782519
5084963 1 18272082777751101244
5255222 1 18198342857734132928
528862 383 17905625310431720299
528886 8 18337121089398967217
54276843 12 18128825312082406807
77492 1 17530950406770589168
81228 2 18269276922692323594

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.76
2.2
1.34
1.82
0.49
-0.17
-0.13
1.21
-0.84
-0.2
0.28
-0.2
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.895

>  <PUBCHEM_SHAPE_VOLUME>
163.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
