70251568
  -OEChem-04162406523D

 35 35  0     1  0  0  0  0  0999 V2000
    2.0062    0.8701    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -1.4981   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.4340   -2.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.3910    2.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -0.2947   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129    2.6857    0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -2.2211    1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    1.2958   -0.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -1.0011    0.0998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3955    0.4330    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1084   -1.1062   -0.7715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2979   -0.4809   -0.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8781    1.0094    1.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5690   -0.4479   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    2.3499   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -2.0878    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    3.0979   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -2.5609   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.6302    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.4040    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -2.1551   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.0531    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    2.0819    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.3885   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -1.3872   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880    1.1555   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -0.8521   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.0238    3.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -0.2806   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867    2.3983   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    3.7545   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    3.7007   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -3.3016   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -3.0290   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.7111   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70251568

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.3
11 0.28
12 0.28
13 0.56
14 0.28
15 0.57
16 0.66
17 0.06
18 0.06
2 -0.43
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.57
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
6 1 9 10 11 12 13 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>
042FF43000000001

> <PUBCHEM_MMFF94_ENERGY>
33.7933

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.867

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17397551909422569431
12138202 97 18267024955533136764
12716301 132 18340470184621506034
12725867 57 18052820535530230143
12730499 353 17542793006428791053
13681431 1 17831016102304012885
14181834 199 17483973935582669503
14817 1 13242923988453704217
15501101 241 17630053890623300027
16945 1 18341049631755242282
17357779 13 18200580514668808207
18534176 82 18271246015148114044
19765921 60 17482832264345107857
20711985 344 18334566954205693883
20820808 20 17691970362553593344
21452121 99 18121469441653503217
22182313 1 17917132992881801656
23382010 3 18055338159412580108
23419403 2 17560505304942083568
23526113 38 17702657744730199246
23559900 14 18057322783171745950
25 1 17769653105392415748
2748010 2 17916851504809159912
298252 57 17826238393342348504
3060560 45 17756420465830389117
3286 77 17059216023625630867
5845 1 11748646085062999925
68419 9 17677310737249961752
7364860 26 17330555861502704027
81228 2 18408325501500911529

> <PUBCHEM_SHAPE_MULTIPOLES>
324.37
5.17
3.26
1.57
4.24
1.39
0.37
-1.76
-0.93
-4.94
-0.56
0.14
0.31
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.609

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$