28905
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.3696   -0.3422   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.4538    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.7635    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    0.1186    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -2.2383    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.3608   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.9930   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -3.0194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955    1.8750   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.4950    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -2.5273    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -2.5272   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -0.9766   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.9782    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -2.8000   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -4.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -2.8000    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    1.4191    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    0.3891   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    1.4206   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    2.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    2.1037   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    2.1002    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    0.6651   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28905

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
8
5
4
9
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
11 0.14
2 -0.62
22 0.15
3 0.17
4 0.17
5 0.14
6 0.14
7 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000070E900000007

>  <PUBCHEM_MMFF94_ENERGY>
22.18

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410291415079438511
12138202 78 18192990418145305453
13380535 76 18335135431929757099
14325111 11 18338516451343642913
161256 15 18192998114674036853
16945 1 18266741285722649029
19021347 11 18411133649766328823
193761 8 17906171754757562820
20645476 183 17824559684252902356
20645477 70 18337945685430561863
20871998 184 17695075791617742534
20871998 22 17766281968571898247
21040471 1 18194683889200670565
23235685 24 18339074998860692269
23402655 69 18341035356107267053
23552423 10 18266182729657934677
241688 4 17473262067907772386
2748010 2 18337963401268636030
3071541 250 17980212889088560366
528862 383 18334566915324206314
528886 8 18411131480702394865
7364860 26 18269272357152728019
81228 2 17474100385442050955

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.72
2.87
0.6
1.56
2.47
0
-2.07
0
-1.32
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.987

>  <PUBCHEM_SHAPE_VOLUME>
127.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
