71117451
  -OEChem-05142401303D

 33 35  0     0  0  0  0  0  0999 V2000
    6.2004    1.6034   -1.3500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    2.0481    0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -0.9838   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    0.2528   -0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.7994   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178   -0.9156   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    0.3072    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.9641    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.3498   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.7681    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.2729    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356    0.7996    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.2436    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -0.2186    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -0.1890    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.7104   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -1.0595    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    0.7397   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -1.0305    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2126   -0.1307    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -2.3238    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -2.5330   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9434   -1.5013   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -0.5296   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -2.3356   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.7522    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8590    1.1386   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    1.6436    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087    0.0169    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    1.3953   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -1.7664    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -1.7081    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   -0.1078    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117451

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 -0.15
11 0.02
12 0.3
13 -0.02
14 -0.07
15 0.07
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.57
20 -0.15
25 0.15
26 0.15
3 0.05
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.66
5 0.26
6 0.3
7 -0.24
8 0.71
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
5 3 7 9 10 11 rings
6 15 16 17 18 19 20 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
043D2A8B00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4906

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17912354631818643103
10595046 47 18408321107675644442
10638233 991 18260834825602694564
10912923 1 18334009497694798794
11315181 36 18411980282014057097
12107183 9 17688867536713723866
12236239 1 18260546731695914231
12390115 104 17416980435053223545
12596602 18 17749112201050310465
13167372 99 18114741538746206660
13288520 33 18060134375989807175
13533116 47 17822004269149046098
1420 363 15913329108603281614
14251764 18 18410574003080568975
14528608 73 18410012182634903460
15183329 4 18343586239445761992
15348495 7 14562824290849031524
17834072 33 18409164433115176146
17844677 252 17561362911337921528
18927931 339 17845931927123734255
19489759 90 17917990572958949491
20281389 69 18335417954520090568
21033648 29 16009296704026404636
21267235 1 18129941304264985007
220451 1 18409729564595784610
22224240 67 15936412243454284953
2297311 6 17489874855828172505
2303208 19 16200156521013902030
23081809 10 18408880750325029662
23402539 116 18273206508899809295
23536379 177 18259982660750689154
23559900 14 17917137407775840273
29717793 49 18412547605183390534
300161 21 18334009506274066690
3004659 81 18341614768612395506
335352 9 18273491283245093381
34797466 226 17060061497107960168
3545911 37 17988925552444630051
397830 11 15286223798457943220
4073 2 17676775370130695866
4214541 1 18343017791791549801
5104073 3 17822291340483766584
542803 24 18335138696125903458
59755656 215 16559037073370192278
59755656 520 17530963592442072979
6327066 14 18048593725846691421
67856867 119 18339078319039405668

> <PUBCHEM_SHAPE_MULTIPOLES>
388.49
17.82
1.5
0.95
7.32
0.04
-0.03
3.19
-1.13
-0.97
-0.04
0.72
0.07
-2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.529

> <PUBCHEM_SHAPE_VOLUME>
213.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$