40087
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.0382    1.3828   -0.0015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -1.3074    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    0.7556   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.7055   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -1.0334    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    0.1878    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    0.3911   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.2057   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643    0.2110    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -0.0814   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111   -0.1596   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -0.1544    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -0.3397    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.2414   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -1.0050    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    1.6853   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.3430   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    0.3525    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    1.7162    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -0.3040   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -0.2948    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319   -0.6244    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.9444    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
40087

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
7
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.18
10 0.69
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 0.08
16 0.37
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.55
4 -0.49
5 -0.23
6 -0.22
7 0.12
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 donor
5 1 5 6 14 15 rings
6 7 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00009C9700000003

>  <PUBCHEM_MMFF94_ENERGY>
52.3771

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.421

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16370448851996266521
10912923 1 17632577166856041624
11287383 113 17530968016200001148
12236239 1 17846780715408043177
13167823 11 17489588948176323638
13760787 5 18342739628213713668
14123238 8 17060620001263477060
14251718 22 15864077589185965126
14573314 32 16660359247202112114
15242439 84 17385439916684784660
17834072 33 17846495971534010860
17834076 25 8934999278553451296
17844677 252 18260271836620040652
17870717 6 16732990786605170915
18186145 218 16988836185773995880
19489759 90 16081082684369443109
1986462 14 16515404058186272173
200 152 18413103957655386833
20279233 1 17603307046243280242
20645477 70 18334292025081259290
22485316 2 16298383561192107136
22646028 1 17917990576905705100
2297311 6 16660651734775377463
23402539 116 17489585649599235449
23557571 272 16877942685770566423
23559900 14 16588299445867362562
23590187 198 17560803199710869238
300161 21 17561359573800198272
34797466 226 16443361865864476022
42 15 16773798078095400502
542803 24 17275107240684097376
573450 72 16917065529874216535
69090 78 18413386557708086598

>  <PUBCHEM_SHAPE_MULTIPOLES>
286.75
11.94
1.07
1.01
4.48
0.03
0
0.57
0
1.16
0
-1.46
-0.03
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.676

>  <PUBCHEM_SHAPE_VOLUME>
163.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
