24710054
  -OEChem-04252410153D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.7424   -2.0578    0.0271 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.0946    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    1.6908   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    0.5084    0.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -0.4178    0.6678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5094    0.0582    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293   -0.2806    0.4925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9566   -1.5515   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.1954   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    1.3866    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    0.5631   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -0.5163    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.6754    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.5004    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.2788    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.3756   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603   -2.3329   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.9030   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.7581   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    0.5745   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    2.2034    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362    1.3076    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    1.6710    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    0.4430   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24710054

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
25
20
10
22
26
7
17
16
14
8
9
13
4
18
15
11
21
24
5
19
2
6
12
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.66
15 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
3 6 9 10 hydrophobe
5 1 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
01790BA600000001

> <PUBCHEM_MMFF94_ENERGY>
14.1064

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15936989461146716049
11031198 65 18201447943380395659
124424 183 17168692055893627808
12897270 3 18272080626061968397
12932764 1 17385438834511171322
13380535 76 18411700976112356059
14325111 11 18411984675834185608
15775835 57 18113620105240971716
16945 1 18261386711392865210
20653085 51 18336557095863360682
21028194 46 18260829323448329525
21040471 1 18341893017139953442
23211744 41 17604147026272715907
23235685 24 18411698772825294561
23402539 116 18342446076078896327
23552423 10 18126846002232215439
23559900 14 18131072654516675816
2748010 2 18196093476287559578
305870 269 18263925427964886491
3248919 1 18412820300302474954
369184 2 16877936174478734947
5084963 1 17895473742757704907
528886 8 18412824655552274643

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
4.58
1.77
0.95
0.88
0.54
0.25
-2
0.25
0.01
0.02
-0.59
-0.07
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.1

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$