4568697
  -OEChem-05092410003D

 29 31  0     0  0  0  0  0  0999 V2000
    0.3903    1.6924    0.1900 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.8670   -0.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9303   -0.3123   -0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.3976   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.9859    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060    0.1398    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    0.0247    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.5651   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -1.1809   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.6112    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.8130    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -1.2015    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    1.1392   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934   -1.3959   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -0.1993   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -1.3137    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213    1.0272   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -2.2581   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    2.6865    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    1.2894    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -2.0835    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    2.1143   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283   -2.2828   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146   -0.8337   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -1.7198    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958   -2.2745    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245    1.9010   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -1.2017    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5014    0.4948   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4568697

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.1
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
4 0.23
5 0.04
6 0.33
7 0.05
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 4 5 6 rings
6 4 5 8 9 10 11 rings
6 7 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0045B67900000001

> <PUBCHEM_MMFF94_ENERGY>
54.1926

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18412544323390422228
12032990 46 18411140238314648144
12107183 9 17691125933349151955
12236239 1 17489870444817521139
13081056 2 18408884048706971229
13167823 11 18411134757562085463
13288520 33 18410295787245453903
13533116 47 13470141656789267372
13675066 3 18271801345908647472
13862211 1 18411696556902212262
1420 363 18113905970228192395
14252887 29 17632302242216290326
14341114 176 18408610283407475505
15196674 1 18410856585414887592
15242439 84 18260547818433351447
15536298 74 18413388756799751536
15788980 27 18410293618276335359
17834072 33 18343300396413198655
17844677 252 18410581673154025669
1813 80 17095240328272204052
18186145 218 17822284695604856380
18522853 276 18342739624103401745
19141452 34 18342176708889598431
200 152 17988923379576131257
20279233 1 18411707590435572031
20645477 70 18343022168738043782
21065198 57 18410011060978415673
21065201 7 17967525787671616881
21267235 1 18411145718313194147
21452121 103 18271795874621739144
21682296 61 17773607014131795654
221357 26 18411132528890829309
221490 88 18263651830026723066
23402539 116 18273208686770144157
23402655 69 18342176678397403468
23557571 272 17822009766037142149
23559900 14 18409163350509241104
239999 70 18412266134380405614
26918003 58 18342738515801223450
2871803 45 18261108560847357778
29717793 49 17989207023158087269
3004659 81 18259987046687784158
335352 9 18410856529648891453
351380 180 18411135852973651883
3545911 37 18409730676970961861
42 15 18409731763571216580
4214541 1 18410011009755578989
42788 4 18410855456170817623
465052 167 18343869909499057342
4921388 177 16298679372854171819
5104073 3 18411701001760419145
5374978 207 18342451548041415320
542803 24 16988566809767429275
59755656 215 18261110729764189967
633830 44 17603583071038328384
69090 78 18412542137141480703
7495541 125 17274535546314489603
77779 3 18409730681218443373
8809292 202 18261396680133408691
9709674 26 18262522635721955723
9971528 1 18040152942039868324

> <PUBCHEM_SHAPE_MULTIPOLES>
343.74
11.73
1.67
0.64
2.52
0.22
0
-2.94
0.38
-0.74
-0.05
0.01
0.02
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.471

> <PUBCHEM_SHAPE_VOLUME>
189.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$