1268155
  -OEChem-06302402203D

 43 45  0     1  0  0  0  0  0999 V2000
    3.0720    0.9778   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -3.6834   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -0.9660    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.8998   -1.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.2785    0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    1.5448   -0.8360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.5498    0.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9298   -1.3693    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.2750    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.6717   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    0.7473   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    0.0351    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.1803   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -0.1543    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -2.3606   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -0.5426    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.1769    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    1.7739   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4575    0.0415    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5768    1.1820   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -0.0063   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.4771   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    1.2772    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.0934    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -1.1014    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -2.3063    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.5838   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    1.7387   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    2.3391   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -1.4315    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5484    2.6623   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -0.4008    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580    1.6194   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    0.2418   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -0.2661   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -0.9158    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    3.3201   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    2.4250   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    2.7000   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    0.3223    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    1.9272    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280    1.7017    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -4.2306   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 43  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1268155

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
2
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 -0.33
11 0.48
13 -0.15
14 0.78
15 0.66
16 -0.15
17 0.28
18 -0.15
19 -0.15
2 -0.65
20 -0.15
29 0.27
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
43 0.5
5 -0.66
6 0.03
7 0.36
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 2 4 15 anion
4 17 21 22 23 hydrophobe
5 6 9 10 12 13 rings
6 12 13 16 18 19 20 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
001359BB00000001

> <PUBCHEM_MMFF94_ENERGY>
57.4168

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060131029972933089
10692045 39 18058431146489749394
10906281 52 18114763563538953965
10922049 32 18413392033786016918
11488393 25 17985281685143489822
11578080 2 16227718923875004111
12403259 118 18114169852618444996
12403259 415 18335703814652960356
12592029 89 18341332193496303266
12596602 18 16081087103806979761
12633257 1 16008749151752453724
12730499 353 18341901766025369027
12788726 201 17979621661461339262
12892183 10 17313100847648995507
12969540 114 18272923946974742628
13533116 47 16630249109297952102
13544653 18 8574714606851241706
13583140 156 16806420605493053108
13631057 29 17773581897547910695
13673619 4 14057266538791252776
14341114 328 17313101964499020832
1454969 45 18338516464961794071
14787075 74 18408882966855020385
14790565 3 18411987974364638569
15183329 4 11671788169376695849
15196674 1 18186801353255502121
15375358 24 18261675874999209259
17349148 13 14273747209413652321
17980427 23 17677055741205437223
1813 80 12685091436820389626
18186145 218 17346307224242217056
18222031 100 12035448328796213496
18785283 64 18337670794227752682
19784866 170 18408326562373709709
204376 136 18342457053804412007
20645477 56 18270396221909853712
21033648 29 18270954747720276808
21236236 1 18269555103846317063
22079108 93 17988358273259068201
22182313 1 18267330731599130799
22224240 67 18343582980003278611
23227448 37 18193557998379680420
23402539 116 18113896096129962191
23557571 272 17386857101769475789
23559900 14 17974846177476707491
2838139 119 18335975419842395124
314173 85 10953732288199725136
3729539 64 17914357709727752526
4325135 7 18409164429231717687
474 4 18412266107798140585
474229 33 18408886265247511131
5104073 3 17968661493722344657
59755656 215 18339368465850232998
633830 44 16773790420068602273
6669772 16 18130794430313945934
7808743 9 18192992849698727328
81539 233 18341331097999957527
9999458 23 18262238816242032934

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
11.89
2.55
1.17
0.38
1.6
0
-8.04
-1.83
1.11
0.82
0.43
0.25
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.091

> <PUBCHEM_SHAPE_VOLUME>
241.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
