14433033
  -OEChem-03252309413D

 35 38  0     1  0  0  0  0  0999 V2000
   -2.2636    1.0290    0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328   -0.4074   -1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    1.4844    2.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    2.8624   -0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    0.5789    0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0896   -0.3656    0.8208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8769   -0.1538   -0.7918 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3237   -0.6767   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.5527   -0.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4418   -1.6512    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -1.5031   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    1.0707    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    1.7883   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.1908    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.7310   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    0.5481   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -1.0921    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -1.8038   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    1.6610   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    0.1824    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -0.1963   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    1.4108   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871   -1.4169    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -2.4492    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -3.1066    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.1703   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -2.3361   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.5137   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.3086    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -2.0104    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -1.2777    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -1.5667   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -1.9781   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7575   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.4962   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14433033

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.14
11 -0.28
12 0.66
13 0.49
14 -0.29
15 0.42
16 -0.29
19 -0.14
2 -0.56
25 0.15
28 0.15
3 -0.57
35 0.15
4 -0.57
5 0.12
7 0.14
8 0.14
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 8 17 18 hydrophobe
5 1 5 7 9 12 rings
5 2 7 9 11 15 rings
6 5 6 7 10 11 14 rings
6 5 6 8 13 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00DC3B0900000001

> <PUBCHEM_MMFF94_ENERGY>
54.1997

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17968935438924903134
11578080 2 18053347020980031560
12423570 1 11820425528465587121
13140716 1 18334579035969621282
13172582 1 18263651675428888834
13299463 15 18046352108402412940
141345 1 13358558603775203611
144361 1 18191584357379371802
14617773 55 18271255983587684640
14761567 1 18048606103023468596
14817 1 16391357263466885657
15001771 113 18341617048342821661
15490181 7 17618507579981163418
15775835 57 17749106699139350614
16945 1 17974287934506300798
18981168 100 15286223811611630646
19010151 120 18262503824033984098
20905425 154 17688306111347552646
21501502 16 18191024701671362367
22112679 90 18412546487695191392
22802520 49 17900542590325575455
2334 1 18262523709658705006
23388829 49 17897994751511991178
23402539 116 18267283401154188694
23419403 2 17624364931762346528
23557571 272 17775000198021181734
23559900 14 18129930188636389498
2748010 2 16893435152281944326
353137 74 18119253006378720626
63268167 104 18260832626315278916
6992083 37 18054523408495521736
7364860 26 18125710438216368781
81228 2 18341899524178800786

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
4.14
2.51
1.48
0.63
0.42
0.57
-1.12
-1.12
0.14
-0.06
-0.15
0.13
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.29

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$