44289376
  -OEChem-05211308553D

 29 31  0     1  0  0  0  0  0999 V2000
    2.4369   -2.0529    0.8295 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.6121   -0.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.5729   -1.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753    1.1965    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.2837   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -1.5600   -0.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    1.8547    0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.9840   -0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.3479   -0.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7775   -0.8908    1.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7862    0.1465    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.7166    0.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4583   -0.0333   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -0.2987   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    1.5954    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    0.6631    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    0.3483   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -1.8222   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -1.1299   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.1109    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    0.9352    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -0.2554    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    1.7787    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.0789   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    0.0075    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.3115    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -2.2849   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    0.0822   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -2.8699   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44289376

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.34
12 0.28
13 0.28
14 -0.07
15 0.04
16 0.14
17 0.87
18 0.44
2 -0.56
26 0.15
27 0.4
28 0.4
29 0.06
3 -0.68
4 -0.57
5 0.05
6 -0.53
7 -0.57
8 -0.66
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 donor
1 8 donor
3 5 7 15 cation
5 2 9 10 11 12 rings
5 5 7 14 15 16 rings
6 6 8 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A3CD6000000001

> <PUBCHEM_MMFF94_ENERGY>
40.1914

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.904

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412541015875435100
10616163 171 18412824715740501495
11132069 177 18272362092385577529
11578080 2 17753853307900914564
12186901 62 18272938202034475828
12236239 1 18114183033751237508
12403814 3 17822004290544715605
12553582 1 18410566319041035761
13296908 3 17988636445263451147
13538477 17 18410004429548878091
13760787 19 18335137587892459303
13760787 5 17458057171084554514
14144814 61 18411692188798717867
15242433 33 18408322164205840275
15375462 189 18334853939699110139
15415430 112 18411419548506515903
15669948 3 18342448253580043855
16945 1 18340473522022247009
17804303 29 18131068264210909705
1813 80 17316471805247367106
18175812 5 17346595309015515789
18186145 218 18114453565151420972
19050596 39 18335128787356744714
200 152 18113897177860347168
20281475 54 18336536179583840051
204376 136 16153715362038925722
20510252 161 17988081076370913193
20645476 183 18260553350557223655
20645477 70 15430306998007314688
20681677 155 18412268336917581979
21267235 1 18340212989590953703
22094290 60 18202008732981247220
2297311 6 18131082548955664212
23175994 123 16056889026296040312
23402539 116 18413103979082698892
23402655 69 18187926144823561412
23463225 33 18410004404116924835
23557571 272 18131356344514804309
23559900 14 18131634461264998036
2748010 2 17837218074061391741
296302 2 16805041830400948496
3312278 4 18408603690701215547
34934 24 18410284809630935057
474 4 17531817981870320340
4990 188 18131075935264950662
5104073 3 18341608243654539082
57096353 35 18333728052577117918
77492 1 18113612391458544051

> <PUBCHEM_SHAPE_MULTIPOLES>
325.63
8.7
1.68
1.03
1.47
0.28
-0.05
-0.19
1.7
-1.12
-0.12
1.28
0.06
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.233

> <PUBCHEM_SHAPE_VOLUME>
178.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$