9855559
  -OEChem-09232116223D

 21 20  0     1  0  0  0  0  0999 V2000
    1.6668    1.7238    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -1.5041   -0.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -0.8114    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    0.2452    0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.0426   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -0.4083    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    0.2139   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.4277   -0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9823   -0.6380    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.2578   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -0.0336   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.4957    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -1.4259   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    1.2141    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.3493   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.5365   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -0.7492    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -1.6309   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    2.2526   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -1.9363   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.4076    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9855559

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
45
15
18
35
46
6
4
43
21
44
50
34
3
9
17
20
36
42
51
38
23
5
33
25
24
32
49
13
10
19
37
26
31
48
1
39
11
47
27
30
7
22
16
40
12
14
28
8
41
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.66
11 0.66
19 0.4
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
8 0.34
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 10 anion
3 3 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0096624700000002

> <PUBCHEM_MMFF94_ENERGY>
6.0015

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.721

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17846499214503234414
11062470 55 14333411155258553715
12032990 46 18335145288774089283
12932764 1 18130228267286428493
13922767 16 18412820300524293952
14123238 8 18410574019511196003
14144814 61 18272092664633811571
14252887 29 18343305842854041386
14325111 11 18408041827295203831
190213 19 18411699876716304999
1986462 14 18040153998659598239
20201158 50 18410295800262354466
20279233 1 18335425677060991594
20645477 70 18201721695911541118
22485316 2 18202279204072462423
23402539 116 18411128152714436519
3248919 1 16773809116240485535
449060 50 18130504227715080528
57812782 119 18408322194207268869

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
7.87
1.19
0.7
3.06
0.16
0.01
-0.94
-0.33
-0.38
0.07
-0.1
-0.01
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.45

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$