151243
  -OEChem-05241307013D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.0495    1.2249   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.6527    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -1.5125    0.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    1.5232    1.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -1.0166   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -0.6709    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3695   -0.5696   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    0.6950   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.4334    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    0.7720    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.1073   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -1.0212    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.2492    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.1042   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.5927   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -0.8499    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    1.3702   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -2.4236    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.3708   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.2453    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076    2.0994   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -1.6938    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.1410    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    2.5021    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    1.5566    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151243

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.15
22 0.15
23 0.37
24 0.37
25 0.45
3 -0.99
4 -0.8
5 0.14
6 0.33
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 donor
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00024ECB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4387

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18333726901763246132
11471102 22 17530971284575018512
12251169 10 18187086156583849735
12346645 44 18411416254641035786
12382932 28 18335135362967459776
124424 183 16660633038397772036
12491281 212 18342185431566970768
12696612 119 18114471118735345004
12932764 1 17968669215408630919
13764800 53 17774459195661340665
13839132 238 17559969739605292925
14144814 61 18334293167067455542
14325111 11 18409166619105849830
15375462 478 18339642342765909839
15775835 57 18413394215376215201
16945 1 18192153685364489542
17834069 15 18187643557428955692
200 152 18339067302859592471
20279233 1 13912318010167277914
22802520 49 16413261557974475909
23402539 116 17917985114139873719
23557571 272 17489590112265389495
305870 269 18408602530986458858
3248919 1 18130504128556416255
63268167 104 18335419032603951904
81228 2 16197024128008094486

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
5.97
1.6
0.95
0.94
0.07
-0.05
-1.05
-1.06
-0.6
-0.1
-0.26
-0.2
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.857

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$