66882002
  -OEChem-04252407273D

 36 37  0     0  0  0  0  0  0999 V2000
    0.9572   -2.1764   -0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    2.3921   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.8252   -1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    0.3763    1.7858 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0194   -0.3283   -0.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    1.0608    0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -0.1844    0.6767 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.6832   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    0.1313   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.6744    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -0.3731   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.3737   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -2.4890    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.9844    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734    0.2434    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -1.2428   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -0.6961    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -0.4341   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.1123    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    1.5044   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    2.2163    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    3.7777   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.2556   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -3.5102    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -2.6245    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -1.7680   -2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.7990    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -0.3401   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    0.6165    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    1.0152   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.9415    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    2.7797    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    2.8852    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    4.3565    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    4.0912   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    3.9565   -1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
66882002

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.17
10 0.13
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.63
21 0.37
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
4 -0.52
5 -0.52
6 -0.87
7 0.91
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 cation
1 6 donor
6 12 15 16 17 18 19 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03FC89D200000001

> <PUBCHEM_MMFF94_ENERGY>
91.7939

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336824186989627708
10670039 82 18261127236051275764
11132069 177 18336554884119149223
11595378 159 17822561764309313320
12035758 1 18189068619800406211
12173636 292 18263361395611011743
12403259 415 18338240358008271358
12596602 18 16660647409986221824
13140716 1 18117851112016043795
13402501 40 18342452677496819536
13583140 156 16733252517321569471
13764800 53 18262237720423530951
13965767 371 17244981528469126748
14341114 328 17676774274765899922
18186145 218 17917428675246486278
200 152 13406791151002695722
20510252 161 18337393729970769905
20645477 56 18411985780036828742
20645477 70 17346608439543235326
21049683 118 17100307780260981761
21652331 79 18410291419574904648
22182937 141 18053951649411884209
23227448 37 18268706280737298660
23503958 25 18337962177503617652
23557571 272 18334585624528652678
23559900 14 17977376140509831311
3187 122 18040434378056346909
350125 39 18047199548463448687
3524813 1 18272644667058616856
5104073 3 18189057490938684107
574716 61 14045167654124655560
621550 34 18271535203875889847
633830 44 17632022948508258382
7808743 9 18267581485148766848

> <PUBCHEM_SHAPE_MULTIPOLES>
413.44
10.2
3.08
1.24
6.8
2.42
0.08
3.76
2.46
-1.14
-0.31
0.2
0.14
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.369

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$