4454091
  -OEChem-05231312333D

 30 32  0     0  0  0  0  0  0999 V2000
   -6.7368   -0.3298   -0.8269 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    0.2406   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -2.0656    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.1215    0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.8663    0.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -1.8881    0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    1.2115   -0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.0286    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.0101   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -0.6041    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -0.8340    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -0.6486    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.5762   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    1.2906    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    1.3935   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.7680    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    0.1953   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    2.0623    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5616    1.5146    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    1.9385   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -0.1262   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    0.8852   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -1.6002   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    1.7485    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950    2.0547   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -1.8479    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481    3.0870    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4667    2.1146    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    3.0095   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1442   -0.6905   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4454091

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
13
5
15
14
4
12
1
7
10
11
2
8
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.43
11 0.54
12 0.54
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.28
20 0.16
21 0.16
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.49
5 -0.34
6 -0.34
7 -0.62
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 7 acceptor
5 2 5 6 10 12 rings
6 7 9 15 16 20 21 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0043F6CB00000003

> <PUBCHEM_MMFF94_ENERGY>
49.9457

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676773157837338048
10595046 47 18341610391618350927
10730089 173 18273496758489586569
11089746 13 18411697686388537560
12107183 9 17619349801498049763
12236239 1 18343581819750133311
12596602 18 17603303760936314177
13167372 99 18410856517170515472
13288520 33 9439402428450629859
13533116 47 17095796617200640026
13631057 29 18339921636659356955
13785724 45 17832701271816206938
14251718 22 18131632279374028269
14251764 18 18333447639169264832
14350574 20 11815895660596785499
14528608 73 18341894099598214964
15048467 5 18408603656072412716
15183329 4 18413111645604824192
15188451 53 14707505745115125905
15348495 7 14273750584830919500
15537594 2 11095888150750086277
15961568 22 18409169887386727605
17780758 139 11674878892715565975
17834072 33 18272649047751016351
18335252 98 18409172130435601275
18608769 82 18338520858771665683
20281389 69 18040713653935474508
21150785 3 16343701066971286760
21315763 28 18411417302127960694
21315764 268 18334289864517745292
221357 26 17917710205804629416
23035841 295 9295290538450883852
23272321 79 18410856555877695705
23402655 69 18343019999811084198
23559900 14 18270390720014705625
245318 6 17533798253540771436
26918003 58 12612754614242081415
2767999 5 18187082858006956956
2838139 119 18410854352111385293
29717793 49 17846504708204256078
300161 21 18040711472028771587
3004659 81 18411703158751807754
335352 9 18409733955191701374
34797466 226 17274830189560930348
351380 3 10015582791876820708
3545911 37 18408886239446078331
4073 2 18040722515091498410
4214541 1 18411139142728625161
4325135 7 18343862221681358981
441001 317 18412547613187606641
465052 167 7853575717040969160
474 4 18040439918447496632
5104073 3 18114187393438631275
542803 24 18342175557363290923
54446538 1 18413107260163743904
59682541 35 18187939408668671497
59755656 215 18339086995537722262
59755656 520 18040430005837635683
633830 44 18408039637342424654

> <PUBCHEM_SHAPE_MULTIPOLES>
393.23
17.51
1.94
0.67
1.23
0.21
-0.01
6.77
-2.22
0.09
0.17
-0.33
0.05
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.491

> <PUBCHEM_SHAPE_VOLUME>
211.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$