54719503
  -OEChem-05092404453D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.5579   -1.6061   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    2.5100   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.7862    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -2.0453   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    0.6898   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -0.6764   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.1404   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    0.2536    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.5638   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -1.1889    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -1.2117   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.3082    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    1.0669    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.5983    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    2.6421   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -2.2622    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.7672    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    0.2150   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    1.6692    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.1442    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    2.7343   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.0355    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54719503

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.15
11 0.71
12 0.08
13 -0.15
14 0.14
15 0.15
16 0.15
17 0.15
2 -0.53
21 0.45
22 0.45
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.05
8 -0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0342F40F00000001

> <PUBCHEM_MMFF94_ENERGY>
42.0645

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411976992138082720
10967382 1 18338797810276764519
11132069 177 18412539916416282184
11769659 78 18409443726085074058
12032990 46 18337677536998983067
12382932 28 18341050799960038257
12932764 1 17385711496120057860
13140716 1 18411141376317328281
13221675 6 18409731729211601650
13380535 76 18341049614665245407
14325111 11 18410575131981747584
14911166 2 18410004404132567493
15196674 1 18410855498782867462
15442244 35 18265613170003260314
15536298 74 18342739667311452968
15775835 57 18335144176119031816
16945 1 18410573937906836868
17804303 29 18413393124823494654
193761 8 17545883728706571789
200 152 17846206778828084727
20201158 50 18342176639631940990
20510252 161 18128816343816685944
20588541 1 18341615871632487399
20871998 184 18201721768809589687
21267235 1 18410020952378217315
21501502 16 18338520849389920212
2334 1 18194683893674758567
23402539 116 18270951359096198181
23402655 69 18269541772684399709
23463225 33 18409168852272546412
23552423 10 18188771767964886966
23559900 14 18342172251061327912
2748010 2 18267301109061211229
3312278 4 18409168826492232163
5104073 3 18411136969744219146
528886 8 18411695482801270043
53812653 166 18341889680176964448
54173680 148 18409731793773449555
69090 78 18342733001448252743
7364860 26 18197780101629583960
8809292 202 18334298677463192674

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.46
2.06
0.59
1.2
0.25
0
-0.83
0.01
-0.77
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.937

> <PUBCHEM_SHAPE_VOLUME>
143.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$