71721503
  -OEChem-04262417493D

 31 32  0     1  0  0  0  0  0999 V2000
    3.9771   -3.1951   -0.2146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -2.3414   -0.9889 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3994   -1.7891    1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -1.6600    0.0206 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4439    4.6128   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    2.1594   -0.3785 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6236    1.8445    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    1.1457   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    0.5073    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.3765   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.9850    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -0.6076    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.3715   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.5533   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913    0.0553    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -0.7138   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    3.5340   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -1.8584    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -0.8792   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.9941   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    2.1213   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    1.9299    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    2.6208    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    0.4896   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    1.5766    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.5205    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    1.2318   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -1.1352   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.0425    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -2.7259    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -0.9856   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  3  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
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
71721503

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.13
17 0.36
18 -0.15
19 -0.15
2 -0.52
20 0.19
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
4 0.91
5 -0.56
6 0.34
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 acceptor
6 8 10 11 14 15 16 rings
6 9 12 13 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0446621F00000002

> <PUBCHEM_MMFF94_ENERGY>
52.6265

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16673059478360232906
11578080 2 17773574084280037888
12403259 327 14908186373385155423
12553582 1 18411695512950696958
12596599 1 17986970573684443026
12788726 201 17977648832652565289
13533116 47 18122067765722738315
13911987 19 17899436447817395596
14178342 30 17829591887080649906
14863182 85 18192713573560415556
14866123 147 17834955274567143761
15422964 175 18338506525695275456
15906896 17 17908132183900418277
16752209 62 17833815084830074521
17818456 19 17988376914145341369
1813 80 18271820037347727287
20291156 8 18413952792994867811
20645476 183 17471012476166498684
20645477 70 17974836569914090447
21665056 4 17617091404672905428
21713013 43 17822291241030008038
21731516 1 18341888559269614748
2255824 54 17978510059188992469
23379529 103 18199478679607104790
23557571 272 18120627207299091352
23598288 3 17902249822820050144
23728640 28 17545308688530988984
6443956 14 18335420201088445933
7097593 13 18128540551519089585
7364860 26 18050287269224747837
81228 2 18121194525002786824
8272917 22 18049727609638047533
84936 31 17831294270093005077

> <PUBCHEM_SHAPE_MULTIPOLES>
382.62
7.17
4.01
1.16
0.69
3.73
0.05
-8.33
0.25
0.16
0.08
0.47
-0.24
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.765

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$