24856313
  -OEChem-05042406483D

 44 46  0     1  0  0  0  0  0999 V2000
    0.5380   -0.8505    2.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.5374   -2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.5757    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.3901   -1.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.1139   -1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.2007   -0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -0.2991    0.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    1.4837    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    0.1186    0.1954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1014    2.4601    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.4301    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    3.5484    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    2.8505    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -0.4504    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -0.8898   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    1.0692   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -1.8343    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.8707   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.9922    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -2.7600    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -1.7963   -1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912   -2.7410   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    2.4535   -3.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -2.3685    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    1.9119   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    2.8949    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    2.0258    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007    0.7433    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    1.1120    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    4.0524    2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    4.3101    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    2.8347    3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    3.3839    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -1.8718    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.1436   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -3.4911    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -1.7804   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -3.4603   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    3.3522   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    1.9737   -4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    2.7394   -3.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -3.2037    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -1.7502    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -2.7693    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24856313

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
14 0.58
15 -0.11
16 0.78
17 -0.15
18 -0.15
19 0.78
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.28
3 -0.43
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.28
7 -0.12
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
1 5 acceptor
4 6 7 9 14 rings
5 8 10 11 12 13 rings
6 15 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
017B46F900000001

> <PUBCHEM_MMFF94_ENERGY>
71.7221

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17326271979348796001
11578080 2 18263058012022799180
12553582 1 18058743544518964015
12788726 201 18269854076239976691
13004483 165 18058710477439067107
13009979 54 18410583880893777410
13134695 92 18126548240554947695
13681431 1 17985252226062104219
14004458 79 17844272733606460249
14817 1 11884837432150517853
16945 1 17904509331783397304
20600515 1 17973967834957373739
20602899 9 17400321613388195814
20671657 53 17967805089390068782
22112679 90 18127999535684003019
23419403 2 17764259103331244456
23598288 3 18123223214381630771
266924 78 17026881585823252151
5845 1 14021015278955056763
6992083 37 18117571625630088882
81228 2 18129936780735643971

> <PUBCHEM_SHAPE_MULTIPOLES>
454.6
5.07
3.97
2.8
2.07
2.36
-2.07
-6.76
0.34
-1.29
1.7
0.45
2.01
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.447

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$