442523
  -OEChem-04192411413D

 44 47  0     1  0  0  0  0  0999 V2000
   -0.1451   -0.0757    1.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    2.1895    2.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -1.9371    0.0327 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6528   -0.1285   -1.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0783    1.2219   -0.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2538   -1.3003   -0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1517    0.1298   -0.8835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9091    1.3089    0.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6065   -0.8872    0.9773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7413    0.0558    0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0377    2.2707   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    1.6006   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.8700    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.5570   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.2435    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.3917   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -2.9070    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    0.7096   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -1.6758   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.4041   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -2.0257   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -0.0647   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    2.2162    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -1.7637    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    0.2359    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    2.5209   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    3.2033   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    1.7422    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1952    2.0391   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.4275    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.2436    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.7589   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.4675   -2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    0.2255   -3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -0.6107   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -2.4583    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -3.6832    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -3.4133    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    1.0010    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    0.3666   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904    1.6029   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -1.5394    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137   -1.9775   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.5062    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442523

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.27
15 0.66
17 0.27
2 -0.57
3 -0.81
6 0.27
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
3 16 18 19 hydrophobe
5 3 4 6 7 13 rings
5 4 5 7 11 12 rings
8 1 4 5 6 8 9 10 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006C09B00000001

> <PUBCHEM_MMFF94_ENERGY>
70.7978

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.901

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18333735688828477549
10948715 1 17825390674140691013
11315181 36 17629470910140266006
12173636 292 18188200988476184596
12423570 1 18059847368219467885
12491281 212 17895200935109614668
12592029 89 17540818291411553048
12808571 1 17823131220663284924
13024252 1 15140977131391348348
13027679 85 18200318847680437145
13299463 15 18335142050537436260
13898156 1 16663418109946131520
141345 1 11124053846097000557
144361 1 16474284238630820231
14817 1 16888858808841129817
15001771 113 17898579932005178911
15557651 10 17984111839267787637
15881359 60 15841278051516108160
15906896 17 17700996356737890920
16945 1 18333725844758036741
20645476 183 18118113672014714270
22344851 12 14862863035246245613
22344851 341 17762894368872222615
22802520 49 18337944696812441544
23419403 2 17984141736345127225
23559900 14 18267573625733603506
2748010 2 17831278863855000895
430814 3 17242719901469340756
528886 8 18116137875194238780
54276843 12 17842823448041642500
568465 68 17983010352018313754
5845 1 12710997575790596541
598444 67 18410291372272385191
7364860 26 17180260318382814775

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
3.86
2.49
1.9
3.53
0.75
-0.07
0.66
0.99
-1.17
-0.53
-0.33
-0.49
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.434

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$