71721505
  -OEChem-05052416573D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.3885    2.0862    0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    3.0000    1.0236 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0903    2.5716   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    2.2905    0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6492   -4.5668   -0.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -2.3772    0.3486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9817   -2.3089   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -1.1393    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.1477   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.8069   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -0.3353    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.0611   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -1.2696    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.3293   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    0.8010    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -3.6032    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    1.1333    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    1.1477   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -0.1831    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    1.0256    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    3.2918   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -2.4503    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -3.2385   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -2.2982   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -1.4215   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -0.5806    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    0.1700   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -2.2051    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    0.5573   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.4040    2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    2.0552   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6126   -0.2838    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    3.7002   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    3.1563   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    4.0289   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  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 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
71721505

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
4
14
13
7
2
8
15
9
6
11
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.36
17 0.13
18 -0.15
19 -0.15
2 -0.52
20 0.08
21 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 0.91
5 -0.56
6 0.34
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 acceptor
6 8 10 11 14 15 17 rings
6 9 12 13 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0446622100000001

> <PUBCHEM_MMFF94_ENERGY>
66.8772

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18198924658589108499
10498660 4 18339073891249493669
11578080 2 14138146592107759078
12173636 292 18267018538767678503
12788726 201 17396136202635304122
128993 33 18343019986741371053
13134695 92 17834667206447076807
13140716 1 18335695027271075154
13878862 14 17901371313494214077
13965767 371 18041831822843448044
14123255 52 18411136948185297469
14713325 29 17761783162533867646
15475509 84 14660495631670240697
18785283 64 18263928747821982875
20510252 161 18197500842560378227
20671657 1 18267022756684337679
21041028 32 17546725958787447183
21524375 3 18200871889176455294
21860390 5 17480574954636800717
21864079 5 18410852166162857757
23175994 123 17691689978847008335
23402539 116 17621310668828412774
23419403 2 13633750013473470862
23557571 272 17474959100250661558
23559900 14 18120370948471072347
345986 75 16091212188870981971
350125 39 18410293631204273283
458136 41 18339654394359973803
57359948 33 12390070451940519465
6442390 28 18267599085366304355
7226269 152 17989201582210126568
7364860 26 18266458698355307190
7808743 9 18266462190131985880
81228 2 17476631457009832098
9981440 41 18337943592979648907

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
7.65
4.56
1.14
4.65
1.82
0.08
-8.26
0.22
-3.04
-0.11
-0.46
-0.26
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.333

> <PUBCHEM_SHAPE_VOLUME>
223.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$