69411057
  -OEChem-04242400313D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.0062   -0.5774   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    1.6480   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.2882   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    0.6232   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -0.0721    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    1.1964    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -0.9382   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.2844    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.8782    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.2564   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -0.3482    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.4638   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -0.2068   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -0.4142    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.5164   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    2.1560    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -1.6569   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -1.2217    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.3889    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -2.1923    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.5853    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   -2.2106   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -0.5958    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    0.2675   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -0.0995    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -0.8992    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  3  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69411057

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.15
11 -0.15
12 0.71
13 -0.07
14 -0.3
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.03
4 -0.18
5 -0.12
6 -0.15
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 3 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042320F100000006

> <PUBCHEM_MMFF94_ENERGY>
42.1069

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411976958126555880
12236239 1 15985386694314895560
13690532 89 17822009804623132451
14115302 16 17313393356665850910
14123238 8 18131069342152566999
14252887 29 18272658926207634014
14993402 34 16370730326508662655
15048467 5 16917354736298384705
18186145 218 18335700490321769548
19141452 34 18272372010035036095
200 152 17847061077634783403
20201158 50 18411703175530945146
20279233 1 18335145301854248138
20645477 70 18201158767358999222
21267235 1 18342747295173396798
22485316 2 17917709119604768463
23402539 116 18336538387376216087
23402655 69 18343861095698489229
23557571 272 18341900653586758429
23559900 14 18336547217913476376
26918003 58 18202845465313800227
33824 294 18413388722640843534
366044 4 18040433308719844195
42 15 18412827975509246733
4990 188 18334295348932031875
5104073 3 18342455885494083136
5374978 207 18343862225316969224
57812782 119 18411135831314108180
69090 78 18342453763880822231
77779 3 18272652329132534045
9709674 26 18411986870668495078

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.85
1.31
0.82
6.89
0.08
-0.08
-0.94
-0.27
-0.52
-0.03
-0.07
-0.12
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.361

> <PUBCHEM_SHAPE_VOLUME>
158.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$