62375
  -OEChem-03141604383D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.8447    1.2063    0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -0.9813   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -0.1110    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.0314    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.8657    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.0557   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.7345    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.1869   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.2918   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.2060    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -2.2856   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.5051    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -1.6590    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    1.7562   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.4291    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    1.9835   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.3938   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    0.7559    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    0.6747   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    2.2435    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.3079   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -2.9381   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -2.6872    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.56
3 0.7
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000F3A700000002

> <PUBCHEM_MMFF94_ENERGY>
35.3671

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.26

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18264491672274294337
10465860 228 17624429575695050625
12423570 1 10590117217288631446
12716758 59 18060144236327272890
12932764 1 18199478816723382088
14993402 34 18410290268391865685
15775835 57 18335710441766463956
16945 1 18262509304380579220
17844478 74 16371011762936305661
18185500 45 18334568079418507970
20871998 184 18059016210638816663
21040471 1 18271526407550258531
23402539 116 17846207809520424461
23552423 10 18189614024063135070
2748010 2 17397528828336957390
276578 36 17916317034757225355
29004967 10 16660647328038893208
5084963 1 16227173806520079226
528886 8 18040436594432940648
63268167 104 18040705996151015556

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.35
1.78
0.9
0.7
0.69
-0.01
-1.23
0.31
0.85
-0.36
-0.11
0.11
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.63

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
