2078
 OpenBabel05082101303D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.9373    0.9538   -2.9549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.0961    0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    2.7845   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    0.6236    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -0.2725    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.5833    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.2368    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -2.1259   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.6687    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -2.4463   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -0.6261    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.9676    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.2413    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.7668   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -3.0161   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    2.2647    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.6899   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -0.2884    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.6561    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -1.3411   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    1.7051    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.3397    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -3.5010   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -0.2952    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358    1.0786    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -0.6567    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -2.6421    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -2.5264   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -3.2497   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -3.9731   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    1.8408    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    3.3408    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    2.1323   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    1.1416   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    2.7110   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.4686    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -1.2588    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -0.3764    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2078

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
12
24
11
7
8
19
17
21
15
23
9
18
10
2
20
22
14
3
6
13
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.58
14 0.57
17 0.35
18 0.28
2 -0.56
23 0.15
24 0.15
27 0.15
3 -0.57
4 -0.48
5 0.12
6 -0.14
7 -0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
6 5 6 7 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
0000081E0000000C

>  <PUBCHEM_MMFF94_ENERGY>
82.4335

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7919360523589524966
13132413 78 17981892152834611313
13140716 1 18339920540888516730
13583140 156 17387950029439097488
14142880 1 17839446032031796528
14614273 12 17974824449373780756
14817 1 11967858282329920559
14863182 85 18120118283792092179
14955137 171 17828509163842041920
15501101 241 18336278855018233649
15881359 60 17968920002838685021
16945 1 18412538791187838426
17357779 13 18115019706829759935
20511035 2 18193301751845843747
21501502 16 18198899391549862938
22344851 262 18120098530852122865
2334 1 18123743429384329674
23388829 49 17764585816950499195
23419403 2 18115019697918175989
238 59 17759206662459447436
2748010 2 17908978812486129794
5255222 1 18413384341594269162
5845 1 12856954123620177139
59554788 62 18116418431253526852
68419 9 17326920850011807047
81228 2 17619895593378811816

>  <PUBCHEM_SHAPE_MULTIPOLES>
355.58
4.37
3.34
1.81
0.81
0.9
-1.47
-0.43
2.36
-0.58
-1.06
1.37
-0.65
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
712.409

>  <PUBCHEM_SHAPE_VOLUME>
212.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
