10753242
  -OEChem-09202600273D

 36 37  0     1  0  0  0  0  0999 V2000
    4.8362   -1.1975    0.4766 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.1805    0.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    2.8076   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.1528   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.3680    0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3347   -1.8446   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    0.4707   -0.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4297   -2.6852    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -2.0808    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418   -0.6028    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.0192   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    1.9547   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.0870   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.4444    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -0.3270   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.8584    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.7995    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    3.5356    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.2771    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.2774   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -1.9446   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.3529   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -2.7335    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -3.7125   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -2.1942   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -2.6289    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    0.0975   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -0.1807    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.4847    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.4557   -2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -0.4806    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.2809   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.2203    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    3.8700    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    4.1845    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    3.5761    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10753242

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 0.27
11 -0.14
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 0.28
2 -0.43
27 0.36
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.9
5 0.27
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 4 donor
6 11 13 14 15 16 17 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00A414DA00000001

> <PUBCHEM_MMFF94_ENERGY>
34.0321

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17751614723643317365
11646440 116 17988092102200724329
12553582 1 18334293210186336347
12788726 201 18338252491354068896
13083527 12 17263815462446795911
13140716 1 18411984701577758571
13583140 156 17700096987008897610
14178342 30 18193833739833637130
14787075 74 18045212997803986768
14817 1 15512709995324057229
14863182 85 16243507279458616991
15375462 189 18113623416866719259
16752209 62 18190166911040044263
16945 1 18188194425560252151
17804303 29 18338519750453578163
18186145 218 12829203382090253655
18410436 195 18268996547433040109
19049666 15 17629204806075580246
200 152 17458064854749548034
20361792 2 18337666541872182111
20510252 161 18340483348817593592
20600515 1 18411709785216718669
21296965 67 18336263534943676543
21524375 3 17050199676185741516
21650355 55 18341611503587534937
22112679 90 18264509371681579269
2255824 54 17829333832270492575
2297311 6 18343030977963842278
232386 152 18336547226081729831
23402539 116 18341043051823413511
23419403 2 18196062616821652133
23557571 272 18343022177554571628
23559900 14 18410847742842168122
238078 22 18262251017948377438
2748010 2 18193821850888985909
305870 269 10231217917178476839
350125 39 17619360809604613331
427121 178 16839420089253895033
465052 167 18117009977738444083
5902787 121 18338800146876415951
6442390 28 17553225211022415153
7364860 26 17838905085264014221
74978 22 18120374517446710975
81228 2 18268164088128833561

> <PUBCHEM_SHAPE_MULTIPOLES>
346.44
6.46
3.18
1.2
1.77
3.1
0
-5.49
0.52
-1.97
0.8
0.62
0.48
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.939

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$