44120116
  -OEChem-04242417143D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.7698   -0.8623   -0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    2.5412    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.9555    2.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -0.3686   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -2.1818   -0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    1.9025   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -2.3523    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.1542   -0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.2156    0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -1.6576    0.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.5188    0.4803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1566    0.9670   -0.7470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6854    0.4071    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5700   -0.3517    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1272    0.1723   -1.6372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2689   -1.5389    0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    0.6982   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    0.2119    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.9847    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347    1.7981   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.2958    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.3045   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    0.8426   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -1.2209    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -2.2687    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -0.8215   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    3.2441   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.4283    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -0.4916   -3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -2.9354    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -0.0152    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    1.2866    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -0.3201   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44120116

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
16
13
9
7
18
8
17
3
6
15
2
4
5
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02A1383400000001

> <PUBCHEM_MMFF94_ENERGY>
38.4995

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 14273462491509624073
11132069 177 15482399745791548509
12202030 40 17676762077095774030
12596599 1 18268436741480654122
12932764 1 17774989199052717104
13024252 1 18040429967340802197
13583140 156 18201144495346107472
13764800 53 16486984950862285825
15375462 189 18057881531544247742
15375462 478 18059862804585052279
16945 1 18126021385448646597
18186145 218 13118276027335722743
19862831 5 12179846100229903944
200 152 18260823847280637554
20281475 54 18187367589201724582
20671657 53 16009030639329009047
22445834 79 18341895199267935880
22620623 9 16878483701537432503
23382010 3 10665508599396424375
23419403 2 17773577495032423649
23559900 14 18189046650262321928
2748010 2 16914289241913980789
4072396 5 17632304484384488375
7097593 13 18267595619421934048
84936 31 17099482402940497813
90316 7 18270696293784103209

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
7.05
2.16
1.61
5.45
0.31
0.65
4.01
-2.32
-0.17
-0.4
-1.08
-0.1
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.026

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$