54684727
  -OEChem-04262405053D

 31 32  0     0  0  0  0  0  0999 V2000
    4.7409   -1.5048    0.3088 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -2.2127   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    2.2798   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    1.8802   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -0.3609   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.3392    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.0126   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512   -0.6906    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -0.8466   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.3723   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814    1.0009    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    1.4818   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -0.6373    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -1.2074   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    1.5254    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.6863    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    0.6773    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.3313   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.3463   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -1.0579    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    0.6471    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    0.0083   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.6953   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    2.8698    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -1.3458    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7775   -0.8940    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    0.3653    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -2.2781   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    2.5910    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    1.0783    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -2.4602   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684727

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
8
7
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 0.19
17 -0.15
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>
12

> <PUBCHEM_CONFORMER_ID>
03426C3700000001

> <PUBCHEM_MMFF94_ENERGY>
32.0197

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18340197596438545484
11132069 177 18201144533662910407
11796584 16 16588020234602291323
12032990 46 18408601444332988940
12236239 1 17703504489464943223
12251169 10 18272371996822800511
13140716 1 17979064213307757216
13760787 5 18411974801699104149
13862211 1 18411130338204508663
14115302 16 17313111885725722659
14252887 29 18412553102050556075
14790565 3 17326904370038657060
15196674 1 18411133615142956764
15885798 251 18260833717680200593
16945 1 18268133422458128500
17844478 74 18333444343980120877
200 152 18059558188409194085
20028762 73 18129379457612588479
20261772 1 18343582975381393423
20510252 161 18201431454959209776
20739085 24 18338249222926622293
21029758 27 18333452040725130204
21041028 32 18272652311742090785
21267235 1 18410859828954238934
21637258 2 16370713859656992531
22182313 1 18057324976760155679
23184049 59 18342459274481800183
2334 1 17402036194677312588
23402539 116 18412819197239931887
26918003 58 18040994059876538259
2748010 2 18268133289192907676
2871803 45 18187639189558024363
350125 39 18412265017188014960
465052 167 18334866042896305739
5104073 3 18339913806627515352

> <PUBCHEM_SHAPE_MULTIPOLES>
325.86
9.39
1.93
0.84
7.89
0.44
-0.08
-3
-3.59
-0.8
0.18
0.64
-0.06
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.443

> <PUBCHEM_SHAPE_VOLUME>
182.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$