54680429
  -OEChem-05112414183D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.3874   -2.3630   -0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    2.2107   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.7207   -0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.0934   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -0.4112   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.5783   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.9973   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -0.2639    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.7930    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022    1.3723   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -1.4658   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250   -0.5647    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    1.2673    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.9952    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    0.3689    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.2523   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.4199   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -0.9523    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.7479    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    2.7072    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -2.5384   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    0.1270   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -0.4626    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -1.5861    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    2.3322    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.6989    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    0.7310    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -2.5668   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.62
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
20 0.37
21 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.55
4 -0.12
5 0.14
6 0.03
7 0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 12 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 6 7 9 10 rings
6 6 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
15

> <PUBCHEM_CONFORMER_ID>
03425B6D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.232

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411422830025060299
10967382 1 18411133675520093966
11132069 177 18272362096538165283
11471102 20 18410851083593430071
11471102 22 18335996319284756155
12032990 46 18409451349593930774
12236239 1 17775565373458356231
12251169 10 18343586269647533779
13140716 1 18050280663780896040
13221675 6 18411134757815065686
14144814 61 18411133615464391898
14252887 29 18342186556780168107
14325111 11 18338793416910563492
15196674 1 18410573950802424680
15219456 202 18337387150044066205
15309172 13 18342457045288486351
15775835 57 18130507517227402090
16945 1 18339069493081611196
17844478 74 18260266339098389573
193761 8 17835237844270008310
200 152 18130496488605974021
20261772 1 18343024436454479979
20510252 161 18272649013433879040
20645477 70 18340475673948685727
20871998 22 18269564857389719463
21267235 1 18410299082134437130
23184049 59 18341617039948124323
2334 1 18339074891781707700
23402539 116 18342444963365992063
23463225 33 18409448076876362972
25610 137 18335139799573899941
26918003 58 17967249814859203259
2748010 2 18267012869611418268
5104073 3 18267013973792430456
53655031 270 18341897393933037641
537710 114 18336835280826843204
69090 78 18272082829116843478
8809292 202 18114186375315285659

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
7.09
1.94
0.72
3.96
0.19
-0.03
-1.08
-1.66
-0.25
0.18
0.25
-0.03
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.618

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$