59175210
  -OEChem-05142413233D

 24 24  0     0  0  0  0  0  0999 V2000
    1.7958    2.3722    0.0494 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -2.3749    0.0255 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    1.2530   -0.2980 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.6369    0.7592 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -0.6262   -1.3795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865    0.0379   -1.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -0.0526    0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    0.0106    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    0.0063    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    0.0200   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -0.0014    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    1.2123    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.2036    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    1.2084    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -1.2075    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   -0.0054   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186   -0.0119   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    0.8778    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -0.8623    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -0.8551   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    0.9252   -1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.1616    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -2.1500    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439    0.0293   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59175210

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
2
4
3
10
9
5
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 0.06
11 -0.14
12 -0.15
13 -0.15
14 0.19
15 0.19
16 1.16
17 0.66
2 -0.19
22 0.15
23 0.15
24 0.5
3 -0.34
4 -0.34
5 -0.34
6 -0.65
7 -0.57
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 acceptor
3 6 7 17 anion
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0386F12A00000001

> <PUBCHEM_MMFF94_ENERGY>
24.0484

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18412820304602704122
11471102 20 18410011048083055177
11796584 16 14979686459467286197
12236239 1 17704078387252857881
12730499 353 18187087261055362675
13836976 161 18343299288633610879
13862211 1 18411695457279801802
14251717 144 18412826875902809742
14576447 43 18201990058711539671
14911166 2 18410018740670091302
14993402 34 18272656748474494686
15848700 24 18343587313445964532
16945 1 18338529577079892562
18186145 218 18410008866846232881
200 152 18130788962719642577
20645477 70 18342744030818923255
21637258 2 16128094430250671486
221490 88 18194687192547667947
22289505 5 18262225626259985845
231179 274 17748820826253057681
23402539 116 16988843861218222265
23402655 69 18411132507742819613
23557571 272 14332862468875718441
23559900 14 18340772628372288842
25 1 18334856142890829515
2748010 2 18121793990972958250
2871803 45 18410856529664767381
29717793 49 17561079207769218573
3060560 45 18412543214962013990
4047638 21 18040437706729100360
4072396 5 18262502741813015210
4990 188 18272937124139998823
602551 16 15051440657168320965
7495541 125 17676779767997488225

> <PUBCHEM_SHAPE_MULTIPOLES>
301.74
9.38
1.57
0.91
10.37
0.06
0.15
-0.03
2.06
-1.57
-0.07
0.43
-0.06
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.674

> <PUBCHEM_SHAPE_VOLUME>
169.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$