54685921
  -OEChem-04232418383D

 28 29  0     0  0  0  0  0  0999 V2000
    2.3372   -0.9675    0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -1.8258   -0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8597    0.7263    0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    1.8791   -0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -2.5828    0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.0065    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -0.2449    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -1.0365   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    1.2869    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.4026   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    0.6966   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -0.7991   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    0.4813    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    1.5243    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    1.3255   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    0.9070   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -0.3793    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -1.4003    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -1.2920    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -2.0364   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    2.1241    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.7410   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015    2.5255    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    2.3783   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -0.7144    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -2.6360   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    1.6661    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.4529   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54685921

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
3
7
6
4
8
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
10 0.08
11 -0.15
12 0.08
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.14
18 0.71
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.57
6 0.03
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
54

> <PUBCHEM_CONFORMER_ID>
034270E100000001

> <PUBCHEM_MMFF94_ENERGY>
49.4491

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260827077629242493
10595046 47 18411701010408485485
10616163 171 18341896354314192447
10912923 1 18272091582360068969
12107183 9 17763466114718206584
12236239 1 18411700997528780485
13073987 5 18410576184517598347
13167823 11 18412824672568918606
13533116 47 18412824655441738675
13760787 19 18343302591320880454
14341114 176 18410581677643730029
14528608 73 18410298051315841204
15196674 1 18411136930978970063
15242433 33 18411700988944094599
15250474 111 18341317959758874327
17492 89 18341615871522555734
17834072 33 18410573998057458540
17844677 252 18338242569805938004
1813 80 16950568757121127116
18186145 218 17458343026600885650
200 152 18343582971160038745
20279233 1 16081087086695110472
20645477 70 18410857616766591230
21065198 48 18413390916783173080
21267235 1 18411708659724179642
220451 1 18341901796327146469
22485316 2 18411136935104878957
22646028 1 18413387635428054935
23402539 116 18342171185540329533
23402655 69 18412263956378007060
23559900 14 18342451586226908353
239999 70 18273221881136582974
29717793 49 17988928838521840804
300161 21 18408599270947791693
3004659 81 18410013196173488014
33824 294 18333448747123497978
34797466 226 17632305622013096100
3545911 37 18409169917503797380
4073 2 18113625624305829890
42 15 18410575063188248950
4214541 1 18411700959095783217
474 4 17895197774446448268
5104073 3 18412263921712359891
522135 26 18335985290162089562
542803 24 17821729459180811116
573450 72 18343298128865638787
633830 44 17312827052321872497
67856867 119 18339074999235375192
7495541 125 17774998028877704592
77779 3 18410856546760220920
8272917 22 18411422782933576446
90127 26 17822017449702277905
9709674 26 18409737265477667930
9971528 1 17822014194528219260

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
13.25
1.92
0.63
1.78
0.58
0
-0.18
-0.57
-1.12
0.03
0.04
-0.01
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.138

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$