71721504
  -OEChem-04252404573D

 34 35  0     1  0  0  0  0  0999 V2000
    4.0767   -2.3837    0.9877 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.8332   -1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   -1.6980   -0.0213 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5022    4.6138    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    2.1708    0.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5975    1.8703   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    0.5406   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    1.1440    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -0.5789   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    0.4168    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    0.3697    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.9764   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -1.9462    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -1.8222   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.8266    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.5721    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.0346   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    3.5395    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -0.7396    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -3.2758    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    2.1365    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    1.9529   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.6556   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -0.5006   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    1.2809    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    0.4881    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.5717   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -2.6865   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -0.9108    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.1577    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -0.0683   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -3.8070    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -3.1675    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -3.8906   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3 19  1  0  0  0  0
  4 18  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
71721504

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 4 acceptor
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 19 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>
0446622000000002

> <PUBCHEM_MMFF94_ENERGY>
55.1131

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17406841678691528972
11578080 2 17751057271601605901
12107183 9 18341348734137703043
12523318 42 17978769235317767946
12553582 1 18409725136595220339
12633257 1 15769774680005691859
12714826 92 17968087586964160469
12788726 201 18191038806644324520
13140716 1 18341890770829814112
13533116 47 17981891058420590235
14787075 74 18115307916357804240
14863182 85 17253154636701093685
16752209 62 18119512251011233573
17859628 70 17978232982596494027
19784866 135 18339924788362823715
20291156 8 18407760330601251967
20567600 347 17541940231337897848
20600515 1 18201729401030271497
20645477 70 17905311172782799991
21452121 199 18409157836029728232
21634736 98 18260556601973677358
21731516 1 18335414707830263201
2255824 54 17905609152733513373
23559900 14 18196921198654282672
23598288 3 18117865221047213457
23728640 28 17905038158279505457
238078 22 18339090310798507988
314173 41 18411142454386060039
568465 68 17203325585304534062
7097593 13 18199750426381629915
7364860 26 18051975019689318081
81228 2 18127110992861167905

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
7.4
4.16
1.15
1.38
3.41
-0.05
-8.76
-0.25
-1.26
-0.15
-0.45
-0.26
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.876

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$