621307
  -OEChem-03252311513D

 39 42  0     1  0  0  0  0  0999 V2000
   -4.3576    1.8981    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    2.7148   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.8484    0.5647 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5673    0.4757   -0.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -0.3523   -1.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6257   -0.4724   -0.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8459   -1.9355   -0.4312 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3224   -1.6744   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.0635    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    0.8149   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.7563   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -1.0317    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.8280    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    0.6646    0.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1709    0.2273    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -1.0881    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.5505   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.0349    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.2269    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -0.1518   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.2720   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -2.8905   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -1.6252   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -2.4883   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -2.9340    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -2.2652    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    1.6738   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    1.0687   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    0.9450   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    1.7084   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.2637    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -1.8769    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.0821   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    0.0508    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    1.0402    2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.0885    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    2.1478   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -0.2894    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    2.0326    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
621307

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
10
2
8
4
6
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.3
12 0.27
13 -0.03
14 0.28
16 -0.15
17 0.62
18 -0.15
19 -0.14
2 -0.57
3 -0.81
36 0.15
37 0.4
38 0.15
39 0.15
4 -0.47
6 0.27
7 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
6 3 5 6 7 8 9 rings
6 3 6 10 12 14 15 rings
6 4 13 16 17 18 19 rings
6 4 5 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00097AFB00000001

> <PUBCHEM_MMFF94_ENERGY>
38.5233

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.12

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14907902622571293161
10618630 7 13984652659713375024
10948715 1 18060410326620450398
11086676 242 16588024597824657754
11471102 22 18113891667681017982
11640471 11 17561074804594062587
12011746 2 18042119873536018358
12251169 10 18113896087081111322
12400797 292 11527687262003723896
12423570 1 11160543957053309022
12491281 212 17703217524982003250
12553582 1 13334737937836451081
12633257 1 17894622643443380560
12670546 177 12895056445034674073
12778500 126 10810481218228543381
12892183 10 17895479257458959097
13134695 92 17627532448562808934
13299463 15 11095883804200633662
13571099 52 18343867697337510047
14178342 30 17676781894286121691
14181834 199 16413804678158974022
14817 1 11303947919914132710
15061688 2 17917422116620058521
15375462 189 13334750023784835362
15775835 57 17704063006131075384
16945 1 18336823108968654214
17859628 37 18334016068588781061
1813 80 14057003771911607994
18186145 218 14835855000904080770
18981168 100 17417271933628865310
19049666 15 17607513636034225127
20231682 184 18060420188171200351
20291156 8 12324239447114167409
20344682 6 11311765207195902354
20361792 2 13262393392738659035
21475661 188 18118395151566616661
21524375 3 18130786810397825159
21713013 43 10303812086034390961
21731228 192 18410290345532608234
21731516 1 12829483783314447539
21756936 100 18050292767379102876
23114952 82 12535361103048857776
23184049 59 18341038632581458586
23382010 3 13902187097091319927
23402539 116 13830136083434049610
23419403 2 17028790041609485239
2838139 119 15338821106673867216
465052 167 13479716200313423545
474 4 18342457011123790521
598444 67 17169810211900855450

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
6.2
2.17
1.68
2.1
0.33
0.22
3.56
-3.1
-0.63
0.21
0.24
-0.34
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.162

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$