95594
  -OEChem-09042104063D

 26 26  0     1  0  0  0  0  0999 V2000
   -4.5783   -0.1397    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.2748   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.0085    0.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2355   -0.1725   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    1.4822    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -1.3022   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    1.0494   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    0.0157    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.7032    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -1.2073    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.1441   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772    0.1168    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -1.2773   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    0.4073   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.4718    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.9929   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    1.9686    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.6386    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -2.2583    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.9337   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -1.7978   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -2.0930    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    2.1028   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.8869   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.3678    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -0.8269    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  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>
95594

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
3
10
7
5
6
8
4
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 0.14
19 0.15
2 0.14
20 0.15
21 0.06
22 0.15
23 0.15
3 0.06
4 -0.14
6 -0.15
7 -0.15
8 -0.14
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 4 6 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
0001756A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.8398

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967816063294708236
11031198 65 12319461008187092117
11062470 55 13262395570218350471
12032990 46 18261672567837734390
12162725 195 18410017628210407553
12251169 10 18408885152523959846
12932764 1 16486680394710123111
14144814 61 18411139104195258267
14251717 144 18261110776855589459
14252887 29 18335707117794047410
14325111 11 18412827966834967980
14943859 89 15985101933461545198
15375462 478 18342738511664602621
15775835 57 17846779624053787995
16945 1 18334004000289471718
17802600 8 18272083907306635177
18522853 276 18341894095208412673
200 152 18340757209344731399
20201158 50 17894351072666444523
20279233 1 16515688831576612011
20281407 28 16515407352178352850
20528008 55 18260828224216458531
20559304 39 18341618122153425300
20645477 70 18262228920431648071
20871998 22 18264770957060556526
21293036 1 10592045773621373798
21501925 9 18334293162693224064
22485316 2 15864068788592254018
23402539 116 17917421043226374773
23402655 69 18410851036781449629
26918003 58 18186803604155962475
2748010 2 17975114467283101574
4047638 21 15410896284049499386
57812782 119 18113336418693635705

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.3
1.32
0.8
2.4
0.13
0.03
-0.13
-1.49
-0.1
-0.06
0.01
0.07
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.821

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$