24257263
  -OEChem-05102407193D

 26 26  0     1  0  0  0  0  0999 V2000
    1.0569   -2.2302    0.4495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -0.1717   -0.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.1586   -0.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9785   -0.2698    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.0635    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -0.5259   -1.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -0.9515    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    1.3915    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    0.7803    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -0.6384   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    1.7043   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.6894   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.2384   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -1.3470    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    0.2176    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -1.6172   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.2554   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -0.2271   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.1314   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    2.1956    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870    0.7088    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    0.5627    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    1.8116    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -1.4288   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.7383   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.9331   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24257263

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 -0.15
11 -0.15
12 -0.15
19 0.36
2 -0.9
20 0.15
24 0.15
25 0.15
26 0.15
3 0.27
4 0.14
5 -0.14
7 0.19
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 donor
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
017222EF00000001

> <PUBCHEM_MMFF94_ENERGY>
19.3604

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18333728048445713126
10857977 72 15864074278045748293
10980938 120 18410293588348785865
11031198 65 18334021596221915660
11471102 20 18335417950282814221
12932764 1 17917982889162321121
14325111 11 18337392754712604369
15279307 12 18201714076628943431
15775835 57 18272936063035364621
16945 1 18334845113462195196
17844478 74 17530966865117188965
18186145 218 18409728486738172612
19422 9 18202283623704527959
20201158 50 18187082836479294987
20645476 183 17703792547993457759
20645477 70 18263353716684642583
20871998 22 17981327790053824998
22802520 49 17678721367676683404
23235685 24 18260263092071575632
23402539 116 15502371270334362835
23402655 69 18411132524643282925
23598291 2 18201714042179105655
25 1 18335423473700284752
2748010 2 18048325723796174874
528886 8 18409728495333271560
53748568 43 18130784585778754903
77492 1 17988922275526897529
81228 2 16532820034533959346
8272917 22 18269282257801477083
9939556 21 17845931939264746381

> <PUBCHEM_SHAPE_MULTIPOLES>
234.7
5.52
1.55
1.05
3.26
0.16
-0.4
-1.18
0.36
-0.93
0.15
0.72
0.17
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.452

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$