24804688
  -OEChem-04232422113D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4002   -1.6537   -0.4890 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.4256    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.6046   -0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    0.8827   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -0.7148    0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.7100    0.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -0.0503    0.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6566   -0.2804    0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3844   -1.3952   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    0.7075   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    0.4247    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660    0.1905    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.2557    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.6576    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.1100   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -2.3130   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    1.3851    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    1.7597   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.6765   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.0187    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.5680   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24804688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
14
37
10
35
34
15
12
16
27
5
28
29
4
23
19
2
31
18
9
36
24
20
7
8
25
21
11
33
30
6
17
22
3
13
26
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.06
11 0.66
12 0.66
17 0.36
2 -0.65
20 0.5
21 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.9
7 0.5
8 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 11 anion
3 4 5 12 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
017A7D5000000001

> <PUBCHEM_MMFF94_ENERGY>
12.6461

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411702084102784788
10608611 8 18335417937561624605
11031198 65 17918279757227902742
11062470 55 17240202114631609889
11132069 177 18272080625909091530
11543360 7 14189287218265828736
12932764 1 16486966263738980065
13380535 76 18272368672212606726
13690532 89 18342176605931682942
13705890 14 12823297909727724348
14325111 11 18410855473160795745
14415576 193 18409732841640039844
14897335 6 18201714067970254950
15219456 202 18337115575056753915
15775835 57 18343863341955621079
170605 34 18408604764305882922
18175812 5 18186802482647148229
18186145 218 18130517352686659767
190213 19 17060339621529826629
20201158 50 18411137996294272939
20279233 1 18334018263865474475
20645477 70 18128532670249223471
21028194 46 18411420617921646080
23235685 24 18273491277794643362
23402539 116 18130495379855675548
23402655 69 18129369416189208717
23557571 272 17531247219365736181
81539 233 18335983086406510734

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
6.69
1.44
0.76
1.64
0.33
0.01
-1.85
0.14
-0.42
-0.26
0.24
0.08
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.096

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$