54078878
  -OEChem-05082401023D

 32 34  0     1  0  0  0  0  0999 V2000
   -1.9447   -2.8458    0.7471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4723    0.1212   -0.2989 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.7852    1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    1.5424   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -0.9929   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    3.5496    0.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.3935   -0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8322   -0.0677   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    0.5822   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -0.6702   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.4018   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.2385    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    0.8356   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.6426    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -0.1544   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -0.9669    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -0.1368   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -1.3752    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.4722   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -1.2845    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.0373   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.7852   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    2.4478   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    1.7988   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    0.2745   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -1.1615    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417   -2.1347    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.2821   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -1.7238    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    3.9016   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    4.2186    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -1.2851   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54078878

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
8
4
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 0.18
11 0.09
12 0.57
13 -0.15
14 0.19
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.37
32 0.15
4 -0.87
5 -0.63
6 -0.8
7 0.49
8 0.3
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
1 6 donor
6 11 15 16 19 20 21 rings
6 4 5 7 8 9 10 rings
6 9 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11

> <PUBCHEM_CONFORMER_ID>
03392D9E00000001

> <PUBCHEM_MMFF94_ENERGY>
67.532

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18411694362031063954
10922049 32 8142085364434372064
11680986 33 18266738176435540513
12011746 2 18409163286559446535
12236239 1 17385726867839951278
12403814 3 17240484663386977453
12553582 1 18410004429591381575
12592029 89 9007064569215381260
12633257 1 18270977811936943771
12707595 3 18341335573487475878
12714826 92 18335136458089239900
12788726 201 18265338317829047520
13134695 92 17418088853704822745
13140716 1 18338238296898852787
14115302 16 18114187440403553214
14347329 18 16734645509093158221
14790565 3 17834116342605972893
15099037 51 18408603652278761479
15342168 16 15553011490961319106
15848700 24 18131066022095400596
16752209 62 18262512576871300194
16945 1 18335986371955947037
17357779 13 17846490388213936024
17804303 29 18408887360548554727
1813 80 17918000455689552572
18186145 218 13623534567066814214
18222031 100 17988924474518582934
200 152 17894916196395511286
20510252 161 18196086647300238400
20600515 1 18201450168089325252
20691752 17 17387115658378590723
21029758 11 18413669102010237221
21033648 29 16773503379004342635
21041028 32 18060700585059100041
21267235 1 18186811252828461335
21285901 2 17916595215119610548
2297311 6 18342184315397921214
23175994 123 18202568367003625089
23366157 5 17970906897781203236
23402539 116 18200304425174898215
23419403 2 17844500302253902296
23557571 272 18200316511924908550
23559900 14 18338512048928181577
238078 22 18338248115167379788
2748010 2 18119244215065975607
298252 57 9079106761600741236
3004659 81 18040716918738620150
314173 85 18130796633383552958
335352 9 18408322177518043079
3411729 13 18126838516189011400
350125 39 18334577911337575237
5104073 3 18339931540790106019
5902787 121 18410291441134098178
68521 5 18340489950335639588
69090 78 10737298956311170604
7364860 26 18126287673315548996
7495541 125 18334861662113741411
81228 2 17914632565658452520
8863177 126 18043545017369682363
9709674 26 18122058969196867855

> <PUBCHEM_SHAPE_MULTIPOLES>
396.81
8.94
2.49
1.14
0.01
1.54
-0.12
-4.34
1.37
0.32
-0.93
-0.89
0.23
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.851

> <PUBCHEM_SHAPE_VOLUME>
211

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$