74005
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.3604    2.0317    0.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.8662   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -0.2879   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    0.4924   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.1085   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    0.2235    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -1.9362    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.7097    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.8543   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.4850   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    2.5728    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    0.1121    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -2.0563   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.2564    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -1.3357   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -1.0748   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    0.3764   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.6396    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    1.0378    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -0.1929    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744   -2.3805    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -1.5384    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -2.7608    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    2.3558   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -2.1461   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    3.6411    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.7171    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -3.1177   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.6931    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74005

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.16
12 -0.15
13 -0.15
14 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
4 -0.14
8 0.31
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 6 7 hydrophobe
6 1 4 5 8 9 11 rings
6 5 8 10 12 13 14 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>
0001211500000002

>  <PUBCHEM_MMFF94_ENERGY>
43.4499

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336552706733935603
10967382 1 18122911094560048615
11086676 242 18336847336947573913
11321824 6 18341037532795823255
11578080 2 17677310789227919900
12382932 28 18412541020270460410
12696612 119 18268712890560130668
13140716 1 18267875045746671827
13172582 1 18341907263757230275
14251711 518 18197503045609647310
15076042 46 18122340177537368666
15375462 189 18259992599342078370
16945 1 18410864247768451629
17804303 29 17980485559904696430
20510252 161 18129382583720174760
20559304 39 18266187299418903999
20645477 70 17909553097180538111
20653085 51 10735868517316107254
20871998 184 18272650099896821214
21501502 16 18124038090057974701
21501925 9 18269271429751054403
21650355 55 18337658738074568464
22112679 90 17486488493011143255
22445834 79 18115869586104957986
232386 152 18336552702265012230
2334 1 18051700141781900047
23388829 49 18340479079556726398
23419403 2 16480160398495519381
23463225 33 18409454682509709967
23552423 10 18048323541678495077
23559900 14 18270403776931212502
2748010 2 17763201141411989677
34934 24 18411132562891501245
427121 178 16194846786232353369
53812654 25 18271807981480061175
6338986 31 18340756148092449655
7364860 26 17983300609860311356
81228 2 18339653217544014297

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
4.48
2.54
0.91
0.9
0.81
-0.02
-1.83
1.08
-0.41
0.16
0.41
-0.1
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.31

>  <PUBCHEM_SHAPE_VOLUME>
156.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
