24856237
  -OEChem-05142405113D

 44 45  0     1  0  0  0  0  0999 V2000
    1.2935   -2.4967   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    2.5364    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427   -1.2340   -1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    2.5835   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.9999   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -0.6218   -1.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    0.6820    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376   -0.2216   -0.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.3394    0.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3271   -0.4406    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.3051   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -0.4152    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.3367    2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -1.7593    2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    1.9827   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    0.3865    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -1.2864   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -0.0511   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.3171    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -1.3559   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -0.5540   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    3.9002    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.1962   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0207    0.2257   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    0.3850    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.6265    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.4160    3.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -1.1353    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.8246    3.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312   -1.8523    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.6280    2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.0724    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.9215   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    0.9669    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -2.0333   -2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    4.5413    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    3.9920   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    4.2093    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.5012   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -0.9112   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -2.1987   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9773    0.0418   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7812    1.2843   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594   -0.0252    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 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>
24856237

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
11 0.58
12 -0.11
15 0.78
16 -0.15
17 -0.15
18 0.78
19 -0.15
2 -0.43
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
3 -0.43
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.36
7 -0.28
8 -0.12
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 10 13 14 hydrophobe
4 7 8 9 11 rings
6 12 16 17 19 20 21 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>
017B46AD00000001

> <PUBCHEM_MMFF94_ENERGY>
82.8981

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676199196294261581
10906281 52 18190749828708777564
10948715 1 13551193298891659432
11578080 2 17559944438333021008
12293681 4 18189637002264756705
12788726 201 18337115545229165010
13009979 54 17775019998099530281
13134695 92 17101660350828204091
13149001 5 17896894341982738672
13294875 104 17606097701391874448
14115302 16 17632295726555827415
14341114 328 12107788527413579365
15238133 3 17896863392854851929
16945 1 18333735727504256218
17980427 23 17552875871335648753
18186145 218 17676213502223741206
20600515 1 18056166242171336731
21285901 2 17988370251780406597
21524375 3 17611450222896270737
22112679 90 18045209449718044784
221357 26 18409161104837665605
22289505 5 18335409124626207493
23352939 185 17917719010819700536
23402539 116 18337118860769850678
23419403 2 17608123018968780488
23558518 356 17321820207028124781
23559900 14 17346306150405570683
25 1 18114179778340041895
3060560 45 18410002269307305951
3729539 64 16154835610033460914
465052 167 13758355591753058340
633830 44 17896031208449294287
9981440 41 17117186842245400385

> <PUBCHEM_SHAPE_MULTIPOLES>
448.73
8.33
2.71
2
5.12
3.16
-1.7
-2.26
5.97
-0.83
-0.04
-0.88
-1.02
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.58

> <PUBCHEM_SHAPE_VOLUME>
251.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$