1024
  -OEChem-04252409163D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.1454    3.7827    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    3.3613    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -3.0416    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606   -2.0316   -0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -3.2047   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -0.1192   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    0.7175   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -1.5459   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -0.6969   -0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.8792   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.2014   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.0813   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    1.4692    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    0.9979   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.3629   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    1.3335    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -0.0181   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    2.6298    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    2.3950    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.5209   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -0.3826   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -2.5988   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -0.6625   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.5006   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -1.7035   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    2.1293    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -2.5124   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -3.8724    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -2.4537   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.6340   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1024

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.62
11 -0.2
12 0.05
13 -0.09
14 0.4
15 0.09
16 -0.15
17 -0.24
18 0.66
19 0.48
2 -0.57
20 -0.15
21 0.4
22 0.63
23 0.81
24 0.63
25 0.27
26 0.15
27 0.15
28 0.5
29 0.5
3 -0.65
30 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.65
8 -0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
3 3 5 22 anion
3 4 6 23 anion
3 7 8 24 anion
5 9 11 13 16 17 rings
6 10 12 14 15 20 21 rings
6 11 12 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000040000000001

> <PUBCHEM_MMFF94_ENERGY>
58.7217

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410856572529972719
10616163 171 18194964045727818996
10906281 52 18264228957899387897
10967382 1 18266740370894926797
1100329 8 18266176308497431658
11680986 33 18048319134688673512
12011746 2 18409168818044826382
12035758 1 18337955709034807754
12403259 226 18268707226083959688
12553582 1 18338504267027657475
12838862 33 18339059558563922533
12839892 36 18122046629634845466
13140716 1 18121491616922859648
138480 1 14735918830030546533
13862211 1 18410569587237283054
14178342 30 18123462787525890016
14223421 5 18051976913711548663
14787075 74 18260831513966345302
14790565 3 18411427219070894688
15042514 8 18410012160838872146
15196674 1 18410856525607339180
15209289 33 18413670218490503707
15927050 60 17765155363984314732
16945 1 17546164100098389348
17492 54 18188788243770989492
17492 89 18121496852325274970
19591789 44 18338797922114732327
20028762 73 18130504262091559775
20510252 161 18270962341427943736
20739085 24 18191046632397309713
20905425 154 18124877845915875686
21029758 11 18410855481650692017
21197605 99 17833845137708398715
21267235 1 18411145718386982247
21421861 104 17899700051081084139
221490 88 18191592062941247035
22182313 1 18265027258728043268
2334 1 18338799047533671157
23402539 116 18343014506073289070
23558518 356 17467344964805532282
23559900 14 18338507642940777417
2748010 2 18337665416648876429
283562 15 18338800005137318216
2871803 45 18337668620630760095
3178227 256 18335995245944001923
335352 9 18410856569010459365
34934 24 18194398892962706885
350125 39 18410577305467730229
43471831 8 18191303771867378842
474229 33 18411418401697818622
5104073 3 18199179604043494560
5486654 2 18410016545820581302
59755656 215 18339081467213426295
6138700 20 18338237059864154598
6443956 14 18409168818556828157
9709674 26 17765150566510925039

> <PUBCHEM_SHAPE_MULTIPOLES>
436.99
8.59
3.76
0.66
0.02
1.1
-0.02
-2.71
0.09
0.36
-0.03
0.01
-0.26
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
988.053

> <PUBCHEM_SHAPE_VOLUME>
227.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$