25181201
  -OEChem-04162416503D

 31 33  0     0  0  0  0  0  0999 V2000
    0.3476    1.5176   -0.9896 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -0.7359    0.7581 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -1.6679    1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    0.1866   -0.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    0.0196   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -1.1318   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.1742    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.9850   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -0.6593    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    1.0210    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.8710    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409   -1.2816   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -0.2803   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -0.7750    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -2.2211   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.5793   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829    1.9415    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -0.1826    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.9879   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    1.9169    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -2.1742   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103   -0.4103    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.6805    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.8340   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -2.9270   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -2.7859   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    2.4856   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    1.7903    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    2.9322    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7893    1.9430    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    1.4378   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25181201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.09
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 0.14
18 0.19
19 -0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
3 -0.57
31 0.15
4 -0.19
5 0.12
6 -0.14
7 0.09
8 0.1
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
5 1 4 7 8 9 rings
6 5 6 10 11 12 13 rings
6 7 8 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
01803C1100000003

> <PUBCHEM_MMFF94_ENERGY>
65.5242

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410287051382388966
10906281 52 18187660128325309156
11471102 20 17894346709507101348
12107183 9 17834958572616756850
12236239 1 18408884057766053429
12403814 3 18186236221691004477
12500047 106 17775564247375129959
12670546 56 18341606053147624077
12788726 201 17980767360882515375
13140716 1 17895477050541847784
13167823 11 18410574019674882302
13760787 5 17748828527261353468
13862211 1 17967524654428193170
14004511 7 18409168822176107264
14739800 52 17914888966949029104
15196674 1 18261393381492906644
15209289 33 18186518812778813987
15375358 24 15482672390083364054
15375462 189 18187641392855310760
15848702 151 18411137991999526702
16752209 62 18059561517288475183
1813 80 17749115439745828062
18186145 218 17894625980944036550
19050596 39 18408323289223683728
19422 9 18409166644817741823
19489759 90 17418373588735283733
200 152 18335697277722954007
20279233 1 15841555192854882766
20612939 158 17895193341897514460
20739085 24 17749681718114624988
21267235 1 18334863826397651795
23175994 123 16225766324410193085
23184049 59 18040437706787226684
23402539 116 17846772997183254237
23402655 69 18410295843575939980
23557571 272 17489593389061640209
23559900 14 17417266350661900452
2838139 119 17823121351710024797
34797466 226 17131280189348695372
4214541 1 18342738520259779301
474 4 18041000699468904756
5104073 3 18335138734569775800
573450 72 18343016709512499599
633830 44 18261399952898514150
7064713 232 18343298141460559080
77492 1 18409445912376239743
9981440 41 17183901909331489368

> <PUBCHEM_SHAPE_MULTIPOLES>
376.74
10.18
1.92
1.07
2.37
0.13
0.05
-1.88
-1.88
-1.21
0.24
0
0.04
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.608

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$