14344497
  -OEChem-10271504403D

 28 29  0     1  0  0  0  0  0999 V2000
    1.1356   -1.4356    0.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.0646   -0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.7444    0.7599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0644   -0.7130    0.9447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8611    1.6913    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -1.1955    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -0.2436    0.0450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2783    0.6671   -0.4297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9446    1.1724   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -0.6796   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837   -0.7386   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    1.7952   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.0608    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.9071    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    2.6773    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    1.8417    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -2.2009    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -1.3197   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.2185    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.6219   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.8549   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.1854   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -0.0734   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272   -0.7828   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -1.7412   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.7680   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    1.8058    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.6783   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14344497

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
24
10
3
13
14
25
17
15
18
6
27
19
11
22
5
26
20
9
16
8
4
1
23
2
12
21
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
4 0.28
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 3 4 8 10 rings
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00DAE13100000007

> <PUBCHEM_MMFF94_ENERGY>
17.6269

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 9439137454606369051
11206711 2 18262523584893585677
12138202 97 17751924872026864906
12423570 1 11616234429286078809
12897270 3 18260266365026299471
13380535 76 18263924526359370824
13571099 52 15213565853975373861
14128692 85 18343584005893716192
14617773 55 17988099832202704121
15775835 57 17896890850100630109
16945 1 18260831466531632291
17844478 74 17895773879831527649
18185500 45 17975129842585487113
18186145 218 18113333115927082223
19422 9 18201445796091958871
20201158 50 18338797934862549164
20653085 51 16950574310503277845
20820808 20 18188767382998638521
21501502 16 18343027687327952737
22112679 90 17901939747471369602
22802520 49 18335997452971590035
23552423 10 18408321060251532747
23559900 14 17915171314014590082
241688 4 18335423404870447656
2748010 2 17257653846502791305
29004967 10 14333404523707761914
353137 74 18335420196608849281
5084963 1 18411418384396298905
528886 8 18265612280570321289
59915604 170 18261673799907734001
63268167 104 17897729768861426936

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.25
1.79
0.93
1.27
0.39
-0.05
-0.63
1.67
-0.53
-0.05
0.06
-0.02
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.511

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$