6431897
  -OEChem-12282200443D

 39 40  0     1  0  0  0  0  0999 V2000
    0.8016    0.2646   -0.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5734    1.2104    0.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7158    0.6457   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.1891   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -0.1262    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1902   -2.1066   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.6764    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -1.6421    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.3651   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -0.7375    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.6154    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    2.6699   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903    0.3608    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    0.9431    1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.2809   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    1.2248    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.4376   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.7225   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.0448    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -2.1103   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -3.1471   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    1.3368    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.6896   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -1.9823   -0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -2.1704    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    0.1313   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -0.3341   -2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.3669   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165   -0.6825    2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.2032    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -2.6508    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.7638   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.1174   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    3.2777    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    1.2776    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181    0.1973    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681    1.8075    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    0.6377   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -0.1367   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.29
13 -0.28
14 0.14
15 -0.3
31 0.15
38 0.15
39 0.15
4 -0.28
5 0.14
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 4 7 10 11 rings
6 1 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0062249900000001

> <PUBCHEM_MMFF94_ENERGY>
36.6668

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.185

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337102371957936514
10980938 120 18408598158788411690
11086676 242 18041832922792308634
11471102 22 18260547779673112017
12011746 2 18337381652501595758
12202030 40 15068882162516375738
12251169 10 18408316709270320490
12382932 28 18409444799652760059
12423570 1 14454480987981145846
12491281 212 18340207500211117610
12507560 14 18268976635758823601
12696612 119 18409165528126095376
12932764 1 18260561047259612429
13134695 92 18115858625005299700
13571099 52 17131830949894312651
13839132 238 17984720053628269028
13922767 16 18261946345926900677
15501101 241 18113892732864575462
15775835 57 18335704995842624808
16945 1 18334564725107111022
17357990 137 18201453449333433369
18186145 218 18131080290319759509
18981168 100 17415313682156008643
192875 21 18200858635329158553
20233049 118 18262812769531985940
20510252 161 17257936420906740208
20511035 2 18114468966888462910
20559304 39 18337687308075766913
21501502 16 18266169720017476126
21524375 3 18201435947267861957
21665062 11 18410300181023716112
21731516 1 11169905113231546617
230 275 18130796654578762689
23402539 116 17703491282086859279
23557571 272 16343699907519780833
2748010 2 18266470969266405823
276578 36 18336000725762952404
474 4 18343586222645662353
568465 68 17603590681630817274
59915604 170 11167932610840929958
6333272 397 18343022241746875115
74978 22 18339928207083041879

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.33
2.12
1.38
3.86
0.15
0.25
1.27
-1.77
-0.99
-0.02
-0.05
0.17
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.898

> <PUBCHEM_SHAPE_VOLUME>
178.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$