54705971
  -OEChem-04252408223D

 31 32  0     0  0  0  0  0  0999 V2000
    5.1267    0.5351    0.6099 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -2.3677   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    2.2709   -0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.6712   -0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.3037   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -0.1233    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.0601   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -0.3440    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.0124   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.6641   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.6923    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745    1.3888   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966   -0.1313    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.6045   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.1012    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -1.1993    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    0.1511    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    0.3825   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -1.3029   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -0.8353    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    0.8804    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517    0.3474   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832   -1.3615   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    2.6450   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -0.8271    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502   -0.2965    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.8894    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -2.6684   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    2.1548    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -1.9431    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.5243   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705971

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.03
11 0.12
12 0.62
14 -0.15
15 -0.15
16 -0.15
17 0.19
2 -0.53
24 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
4 -0.55
5 0.14
7 -0.12
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 2 donor
1 3 acceptor
1 4 donor
6 10 11 14 15 16 17 rings
6 4 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0342BF3300000001

> <PUBCHEM_MMFF94_ENERGY>
32.0763

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18272094906870555731
10967382 1 18411410722591341806
11132069 177 18271799138000084271
11796584 16 16298103190444147603
12032990 46 18336265647972640702
12236239 1 17704070699124455615
12251169 10 18342459261697066567
12390115 104 18129674006173835432
13140716 1 18194115459190635704
13862211 1 18409158926730089719
14252887 29 18411145705644719579
14790565 3 17397839349825037684
15048467 5 17418374709468462896
15196674 1 18338513036807498564
15209294 21 17775288248697980169
15309172 13 18341889688624746967
16945 1 18339063978464799100
17834072 8 10231755600008094496
17844478 74 18260263027583658989
18785283 64 17824552000187813701
20261772 1 18341894112673144335
20510252 161 18272645702082632992
21029758 27 18187083970424871652
21267235 1 18337393747646836050
21637258 2 15647045014881037507
22182313 1 18266453217997597876
22854114 59 18413671305465389323
23184049 59 18413392046713032295
2334 1 17689706885055782444
23402539 116 18270668852947443967
26918003 58 17822009822203837491
2748010 2 18194953059438866052
465052 167 18114190756471843971
5104073 3 18266168440665874952

> <PUBCHEM_SHAPE_MULTIPOLES>
325.86
9.58
1.82
0.86
7.23
0.08
-0.1
-0.6
-4.1
-0.54
0.29
0.67
-0.01
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.453

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$