54729357
  -OEChem-04242401543D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.4085    2.5415    0.0038 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -3.4260    0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -2.8379    1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -2.8383   -1.0830 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    3.1704    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -1.4712   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459    1.5132    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -0.8698   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    0.0075    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.6342   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.1490    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.1108    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.4031    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.2610    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    1.4626    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.9000   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    1.3762    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    1.3797   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -2.5269    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    1.8314    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.5980   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    0.8491   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.3349   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -1.7328   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    2.3844    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610    1.4691    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    0.8350    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    2.3881   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    0.8413   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    1.4724   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.8320   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    1.0625   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    3.2571   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.14
11 0.06
12 -0.14
13 0.17
14 0.3
15 -0.01
16 -0.15
19 1.16
2 -0.34
20 0.12
21 0.62
22 -0.14
24 0.15
3 -0.34
31 0.37
32 0.15
33 0.45
4 -0.34
5 -0.53
6 -0.57
7 -0.57
8 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
3 10 17 18 hydrophobe
5 1 9 11 14 15 rings
6 7 9 12 13 14 16 rings
6 8 11 15 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
44

> <PUBCHEM_CONFORMER_ID>
03431A8D00000001

> <PUBCHEM_MMFF94_ENERGY>
43.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18054767720107158496
10411042 1 17473826603227137958
10616163 171 18410857629519318925
10906281 52 18261691328223189409
10967382 1 18410575046040034755
1100329 8 18050283962009655065
12236239 1 17821725070547362120
12390115 104 18272103690121484728
12403814 3 17458615770178265092
12788726 201 17609505174342786354
12839892 36 18337091390053628226
13140716 1 17905040709490092170
138480 1 17762336907802927682
13862211 1 18338792445847105858
14178342 30 18337950091276073993
14223421 5 18193275187430627253
14787075 74 17987229104745320480
14790565 3 18337964483759351820
15042514 8 18192993952819578754
15196674 1 18410573959397504100
15209289 33 18341612676150594769
15442244 35 17907296546778835201
15536298 74 18270400486400642534
16752209 62 18410296951603701092
16945 1 18338797952005423525
19591789 44 18411981377478637260
20028762 73 17913492625572825455
20510252 161 18272652363381860360
20645477 70 18123745358051310605
20905425 154 18269275660051163695
21267235 1 18338807809298252749
21421861 104 17826795832789211745
21501502 16 18266736879492359241
21524375 3 18410291393984539938
221490 88 18265905656938897483
22182313 1 18196679434566103590
22393880 68 18268997500831280388
2334 1 18411136922241115053
23366157 5 17898294905190968506
23402539 116 18341603879962464940
23559900 14 17981599377830957162
2748010 2 18411144597358183654
2871803 45 18411132541954800063
3091708 16 9194095869260767498
34934 24 18340481171849527133
352729 6 18191879026532532566
43471831 8 18408882910772662002
4409770 3 14234289504158957101
474229 33 18410009982952310258
5104073 3 18338517430606606937
5486654 2 18338239378956135839
58051976 378 18411979165528457453
59755656 215 18410291441450888935
6138700 20 18194971738932670414
633830 44 18130784534440166092
7364860 26 18052816944990266050
9709674 26 18124314900732149303
9981440 41 18334574637654429618

> <PUBCHEM_SHAPE_MULTIPOLES>
413.08
8.25
3.44
0.82
2.57
1.85
0
-3.89
0.01
-1.04
0
0.74
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.13

> <PUBCHEM_SHAPE_VOLUME>
228.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$