345471
  -OEChem-09042106483D

 43 45  0     1  0  0  0  0  0999 V2000
    0.4021   -0.8650   -0.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    0.2014    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.0236    0.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2627    1.4558   -0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7953    0.2309   -0.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6900   -1.0298   -0.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0070   -0.5500    1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    2.3199    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    1.5109    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.5949    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.3345    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    0.2988   -0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7556   -0.8671    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    1.8898   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -2.1940   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987   -0.4873   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -2.1982   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    0.3326   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -1.2543    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.2165    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    3.3501    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    2.3748    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    1.5119    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    2.4430   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.4820    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    2.1850   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -1.0649    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4027    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    0.4982   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -1.0000    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354    1.1709   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    2.0190   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    2.8578   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -3.0869   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.9609   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -2.4476   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.2990   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -1.2951    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194    0.4072    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.1078   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -2.9641   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -2.5766   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.4346   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
345471

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
15
11
13
3
8
12
4
6
10
7
5
17
16
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
12 0.28
2 -0.68
3 0.28
43 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 13 16 17 hydrophobe
5 3 4 5 8 10 rings
8 1 3 4 6 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0005457F00000001

> <PUBCHEM_MMFF94_ENERGY>
75.2963

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17987520312260134224
10967382 1 18341332270657683615
11132069 177 18338788026504872776
11806522 49 18337951306793516343
12423570 1 9770973890294844545
12491281 212 18128273189441241936
13140716 1 18123750026121468795
13299463 15 17676199165538550125
13380535 239 18264482897703484068
14181834 199 17823986842615485948
15001771 113 18339929194904479313
15375462 189 18260827133352976371
16945 1 18341899605719934120
19010151 120 18201444739044824609
20525323 117 18340761563950939336
20645477 70 18265046015725541559
21267235 1 18411428331788729527
21501502 16 18268155262250472200
22112679 90 17970900064319014795
22344851 341 18264204704102828282
22802520 49 17913777115257095358
2334 1 18338238163221791619
23388829 49 18339079409834147501
23402539 116 18334565884927784994
23419403 2 17687976072990938344
23557571 272 18202006486760661734
23559900 14 18127687128674943346
241688 4 18188214178199612656
2748010 2 18266458706923545205
34934 24 18412255168864356903
528886 8 18271240620389595826
7364860 26 18198339765763913537
81228 2 18190188896756222889

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.81
2.46
1.15
1.8
0.19
0
-1.77
0.2
0.04
0.33
-0.24
0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.097

> <PUBCHEM_SHAPE_VOLUME>
192.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$