92218
  -OEChem-10101916203D

 26 26  0     1  0  0  0  0  0999 V2000
    2.5959    1.3493    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.0329   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    0.5259    0.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0560   -0.8051    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.3786   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.8940   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -0.2756    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -1.7642   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    0.7555   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.4143    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    0.1013   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.7124    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.0547   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -0.5871    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -1.2966    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.4057   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -0.6765    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -2.1035   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -2.6504   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.2932   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.1591   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.9316    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    1.4707    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -0.1739    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.7553    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -0.7281    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92218

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
6
4
7
11
5
9
3
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 0.08
12 0.28
16 0.15
17 0.15
2 -0.36
21 0.15
22 0.15
23 0.4
3 0.42
5 -0.14
6 -0.15
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 8 hydrophobe
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001683A00000001

> <PUBCHEM_MMFF94_ENERGY>
34.2055

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16343983602409209339
10353120 184 17095242518715749247
10465860 71 17168442487986606702
11206711 2 16660355961863185679
11769659 78 18273490187137038831
12032990 46 17603591841625401579
12932764 1 17775562056873347508
13296908 3 18186798080411190759
13538477 17 16128363922068133284
13760787 19 17346317158622898343
14252887 29 18187372059719289635
14993402 34 14779554482260660071
15219456 202 18409439276609764268
15310529 11 17703784829731582409
15775835 57 14620789397203968630
16945 1 17094957736619599129
19026448 4 18413386536364891529
19026448 5 17632576076271951881
20201158 50 18335140843641505298
20645476 183 16343134869648232004
20645477 70 18201429247250931391
20715346 28 18335128795915134541
21293036 1 16588033419455466270
23402539 116 17240756277240355294
23552423 10 15720783598588079554
2748010 2 17170375339544860855
369184 2 17846211167920729021
449060 23 18113338626402037783
5084963 1 18113338578788054348
7364860 26 17823995630060843668

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.74
1.29
1.2
2.35
0.18
0.03
-2
0.5
0.17
0.2
-1.17
-0.09
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.706

> <PUBCHEM_SHAPE_VOLUME>
138.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$