63213213
  -OEChem-05062404183D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.3814    1.7075   -0.1771 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -1.1657   -0.0984 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    2.0608   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -0.1198   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -3.3522    0.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.1301    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    0.0873   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    1.2331   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.7939    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    0.3163   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687   -0.8186    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    0.8348   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    2.2707   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.6204    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    1.1180    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -0.9830   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -0.6789   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935   -1.4806   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996    1.4805    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -2.2065    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -1.0962    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5011   -1.7129   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -0.1816   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -1.1240    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    2.1814    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    3.2883   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632    2.1583   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.1298    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -1.6311   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -2.4891   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    1.1361    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    1.4488    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    2.5286    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63213213

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.09
11 0.18
12 0.54
13 0.18
14 -0.14
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 0.14
2 -0.19
20 0.54
21 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.49
5 -0.56
6 -0.18
7 0.1
8 -0.14
9 0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 9 rings
6 10 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03C48E9D00000001

> <PUBCHEM_MMFF94_ENERGY>
47.9796

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17418091022557299049
105312 117 17532357687813962693
10616163 171 18410577326641912406
10835480 77 18342167869346289024
11045977 3 18272086093777064168
11405975 8 18410855460513264520
12107183 9 17621323437675681800
12236239 1 17458629990888652884
12500047 106 18411978066169602321
12507560 40 18343019999373279756
13167823 11 18260828219726338546
13402501 40 18341613694036725599
13544592 145 18269284464750087838
13583140 156 17845369015017708328
14341114 176 18412830196303030216
14386348 63 18412266133784111718
15042514 8 18190749820487887571
15196674 1 18411700971737910149
15375358 24 18343584018789336711
15788980 27 18187368722482350976
17492 89 18118971531534437579
17844677 252 18411707581793260208
1813 80 17167864162261165140
19141452 34 18408605859670171565
200 152 17775281664481511941
20645477 56 18408041784583265021
20645477 70 17632865187647975854
20681677 155 18334011679311195553
21033648 29 17774708827302411889
21065198 57 18411699906765427264
21267235 1 18336273400731559667
21279426 13 18195810674192387079
21421861 104 17751068125183740586
221490 88 18265339584833759282
23402539 116 18341888572471300901
23557571 272 18342747311963038388
23559900 14 18413386527880692448
239999 70 18272092678420956054
26918003 58 18272650130314838064
3004659 81 18261394417202400206
34797466 226 17846228812084659932
34934 24 18410286999731725702
3545911 37 18341897406733614824
4015057 19 18201142360858345257
4073 2 18260832644133568858
4214541 1 18410856547029395669
5104073 3 18412545388104410632
5283173 99 18338232657106074801
5364581 5 17981591969160539712
5385378 56 18048324341196851729
542803 24 17312827065185675452
559249 180 18261952951375806763
5924683 9 18200870807308849063
59755656 215 18339928095952326526
633830 44 17023190448116644008
67856867 119 18043814410086515356
77779 3 18411700989018045052
9709674 26 18342463637984255679

> <PUBCHEM_SHAPE_MULTIPOLES>
392.34
13.19
2.54
0.7
5.25
1.03
-0.01
-0.87
-1.21
-2.18
-0.14
0.24
-0.01
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.02

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$