59346227
  -OEChem-04262408433D

 31 31  0     1  0  0  0  0  0999 V2000
    1.5407    0.8290    0.4478 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.0143   -0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    2.1877    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930    0.0445    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -1.5935    0.5868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9719   -0.2482    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.6687   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    0.8933    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -2.0800    1.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -0.1681   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -2.2925   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    2.1149   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.0537   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    2.1952   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -0.2530   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.5818    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -2.8672   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -3.6156   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -2.2867    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -3.0059    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -1.3354    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -1.0419   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -2.2127   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -3.0743   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -1.3531   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    3.0222   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    1.1163   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    3.1461   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.8295   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -0.8278    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    0.6948   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  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 13  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
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59346227

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
2 -0.46
22 0.15
26 0.15
27 0.15
28 0.15
3 -0.65
4 -0.65
5 0.14
6 -0.14
8 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03898D3300000001

> <PUBCHEM_MMFF94_ENERGY>
28.9946

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11834365338814624329
12524768 44 18195242454071623529
13538477 17 17531523290825130312
14181834 199 17111243496739364045
14251745 187 18270121201704324182
14817 1 12557500057363226039
16945 1 18336815429703960547
19765921 60 16817746438263034783
20645476 183 17530684311802831056
20871998 184 18124034799812449437
20905425 154 17619057340000302654
21524375 3 18262513684988667349
22344851 341 17686634445629736891
22713019 99 18202283571864097375
22802520 49 18266189490084158192
23419403 2 17113879090440817627
23552423 10 17612306356054756297
23559900 14 18340489968443455958
25 1 18194970634186773069
2748010 2 18267026248202313037
430814 3 17458629973534664944
576247 118 17103713366644239626
7364860 26 17767666275175165345
81228 2 18047464805859492521

> <PUBCHEM_SHAPE_MULTIPOLES>
294.93
3.77
3.03
1.41
1.59
0.99
-0.23
-1.91
0.94
-0.54
0.22
0.33
1
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.976

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$