54417145
  -OEChem-05241305133D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.2483    1.9567   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -0.5725   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.2363   -0.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624   -0.0053    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -0.1520    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.1193   -0.6286 C   2  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.9802    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -1.4213    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.8431    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.5584   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.4261   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    0.8722    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -0.8652    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.9960   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -0.7588   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    1.9694    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -2.3111    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -2.5531   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811    1.0667    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.3763   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    2.7439    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -1.5197   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  ISO  1   6  14
M  END
> <PUBCHEM_COMPOUND_CID>
54417145

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.08
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.45
22 0.45
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
033E56F900000001

> <PUBCHEM_MMFF94_ENERGY>
18.5536

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339347613704740133
12032990 46 18267585900037991675
12251169 10 9295292742032850750
12716758 59 18413950589993045786
12897270 3 18411133662408455622
12932764 1 17775273972163475354
13024252 1 17894914057106172035
13380535 21 18198630921591394281
14325111 11 18410012092166166584
14911166 2 18339071683562424607
14993402 34 18113333132721888150
15775835 57 18187649050903396596
16945 1 18339631326211705771
20201158 50 17989494034759137902
20645464 45 17773575252542030354
20645476 183 17749667484339843530
20653085 51 18261689085959993544
21040471 1 18267856199213912011
21293036 1 18409728490853681310
21501502 16 18267298725307200995
23402539 116 18341040891349173798
23402655 69 18196632027360435261
23552423 10 18118398445368462035
23559900 14 18202000981351183490
2748010 2 18195806271887961503
369184 2 9871751273685103850
5084963 1 18131349734602327435
53812653 8 18335416855066140883
6333449 129 18343019977956394008

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.32
1.51
0.72
4.62
0.12
0.02
0.57
-1.19
-1.11
0.03
0.22
-0.01
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.73

> <PUBCHEM_SHAPE_VOLUME>
121.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$