54696335
  -OEChem-04182404583D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.2432    2.1031   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -2.5304   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -1.7704    0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -0.2091   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    0.5776   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.7278    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.7994   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.0867   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -1.5984   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.5950   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -1.0190    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.1302    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    1.3080    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    0.0024    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.8656    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893    0.8207    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -0.9103   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.8144   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.7035    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352    2.6268   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -2.0349    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181   -1.0324    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112    2.1089    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554   -0.2172    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    2.1930   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.7692   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215    0.9268    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.1171    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    1.6452    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696335

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 -0.15
12 -0.29
13 -0.15
14 -0.15
15 -0.29
16 0.14
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.15
3 -0.55
4 -0.12
5 0.03
6 0.12
7 0.05
8 0.28
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 5 6 7 9 rings
6 5 6 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0342998F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.577

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18130515115277853755
10493431 412 18338799021515798264
10967382 1 18335969922690087294
10980938 120 18335135397195407310
11132069 177 18337371834317165632
11471102 22 18188498977765483329
12236239 1 17988914566677734637
12251169 10 18409164419845158888
12382932 28 18337385041030416478
12390115 104 17978799239975686432
13140716 1 18335694005364225482
13380535 21 18335982077384380862
13583140 156 16443885233161829468
14178342 30 18049989280361950362
14252887 29 18114187393216837715
14445660 50 18339920527876682368
15209294 21 18202845452734872953
15309172 13 18408316675185018503
15375462 189 17895181195661325610
15775835 57 17988927764774819801
16945 1 18263342760154238870
17844478 74 17530674394723351492
1798214 20 7853569085305437569
18186145 218 18342735204428846156
20157964 124 18125439714693137637
20261772 1 18408044022023518153
20739085 24 18262252009811717564
21501502 16 18192422189925179110
21637258 2 14996277033057189224
22182313 1 18118392948047187228
23184049 59 18407760326490751557
2334 1 18046614883540091574
23463225 33 18261100924601194958
23557571 272 15339117983466701133
2748010 2 17832968469888173398
276578 36 18342182158627778649
5104073 3 18264475364837217296
58807428 26 18335124411080891594
633830 44 18131917052569260973
76465 3 10809331261439468920

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
7.85
1.98
1.03
4.93
0.55
0.12
-2.76
3.97
-0.31
-0.18
0.8
-0.22
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.885

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$