45934311
  -OEChem-06042102503D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.9684   -0.1502    0.0347 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.9806    0.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    2.4015   -0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -0.1167    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -1.9307   -0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.8123   -1.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    1.4057   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -0.8136    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.3994    0.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0281    1.0153   -0.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2159    0.2402    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.1505    0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4537    0.4926   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    0.8554    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.8477   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.2785   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    0.6506    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -1.6778    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -0.0405   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    1.5390   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    2.7127   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -2.8646   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -1.0023   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    1.6674   -0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45934311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
27
23
26
12
25
7
14
18
20
21
5
22
16
10
24
11
13
6
15
2
17
4
9
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.51
10 0.28
12 0.56
13 0.28
2 -0.56
21 0.4
22 0.4
23 0.5
24 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.77
7 -0.77
8 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
5 2 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
02BCE6E700000001

> <PUBCHEM_MMFF94_ENERGY>
-9.5897

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18260263066518238029
10922523 26 18341328886233926085
12932764 1 17917709149527205601
13296908 3 18333168358293211803
14144814 61 18410292501732603105
14252887 29 18343303622403480722
14325111 11 18334857225264851137
15477762 27 18411983555138020950
18186145 218 17676485025650470153
19422 9 18201442501741441955
20201158 50 18260546714658463618
20279233 1 17313092069115682611
20339313 130 18341619174552021832
20645477 70 18410847763995491927
20871998 22 18197499528690736622
21499 59 18049159161899816124
23402655 69 18410290289777232725
23557571 272 16443055119479296975
3248919 1 18261662749088652761
581208 293 18339636836702011344
7364860 26 18342458175155022576
93112 12 18409164385796708965

> <PUBCHEM_SHAPE_MULTIPOLES>
230.3
6.72
1.7
0.9
4.61
0.41
0.14
-0.95
0.03
-1.26
0.23
0.42
-0.26
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.037

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
