12978217
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    0.7235   -1.9612   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    1.2201    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.2504    0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6563   -1.1432    0.3433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8661    1.2479   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    2.0001    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    1.9698    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -0.7556   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.2967   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.9292    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.2168    1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -0.2869    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -0.4041   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    0.2127   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -0.2490    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -2.1895    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.0008   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    2.2633   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    3.0641    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    1.9289    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    1.6399    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.8952    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    3.0474    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    1.7925   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209   -1.3961   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.4769   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -1.5751    2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -0.2514    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -1.9174    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.1709    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.9218   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    0.7521    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    0.9186   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.5638   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  6  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  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 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12978217

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
10
8
6
7
2
11
1
9
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.49
12 -0.14
13 -0.29
14 0.14
25 0.15
26 0.15
3 0.06
30 0.15
31 0.15
4 0.14
5 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 6 7 hydrophobe
6 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
00C608290000000A

>  <PUBCHEM_MMFF94_ENERGY>
47.2662

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411408497518818180
12119455 92 9079124379587951727
12138202 97 17531510006560154319
12423570 1 13939583012502696541
12932764 1 17131828738466371994
13024252 1 13695594334226285833
13027679 85 18268993266109765433
13214271 11 18341903969285205880
13299463 15 18262784207788334420
14577589 140 10663821879829396210
14614273 12 18187642440800807862
14713566 1 11602824652509110225
14817 1 12203893639221254821
15775835 57 17749945562287092844
16945 1 18342167882230476267
18534176 82 17748817510390768215
20525323 117 18341331093868195650
20653085 51 16517362176436145278
21061003 4 18341336685688703426
21501502 16 18125999369472641554
21524375 3 17408242460726851792
2306618 200 17967529034983526892
23402539 116 18201994422550961782
23419403 2 18044371858239103373
23559900 14 18115008737868323450
2748010 2 18119791745707223333
369184 2 16733266746537651890
430814 3 16763937408788880961
5084963 1 17822294625590317736
53812653 217 17631441272634303597

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.92
1.95
1.34
6.19
0.55
-0.24
-0.92
-0.12
-0.68
0.34
-1.13
0.12
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
566.392

>  <PUBCHEM_SHAPE_VOLUME>
164.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
