9794223
  -OEChem-04232408113D

 25 26  0     1  0  0  0  0  0999 V2000
    2.0587   -1.5674   -1.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166    0.5640    0.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    0.5966   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.9603    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    1.8329   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    0.5232    1.8138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.2463   -0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8661   -1.1422   -0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6183   -0.1171    0.3767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0474    0.1357    0.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0835   -2.1088    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.3564    0.2369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400    0.3735   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.0594   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.8757   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -1.4513   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.2594    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -2.3267    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -3.0458   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -1.7218    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    0.4394    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.1335    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -2.5177   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    0.8880    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396    1.5669    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9794223

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.43
11 0.09
12 0.28
13 0.72
14 0.66
15 0.1
16 0.1
17 0.1
2 -0.65
21 0.36
22 0.36
23 0.4
24 0.5
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 -0.19
8 -0.19
9 -0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 13 anion
3 4 5 14 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009572AF00000001

> <PUBCHEM_MMFF94_ENERGY>
36.7518

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18202570600360154339
12423570 1 14234660030523372110
12932764 1 17458065924460057931
13380535 21 18341343278706537391
13380535 76 18340199790824215134
13380536 305 18337121072229861990
13705890 14 14692574355112682772
15219456 202 18187083910706272557
15775835 57 17989487416103725905
16945 1 18266462001232390131
18186145 218 18340211808205733719
19837323 101 17905898324328021932
20653085 51 17971488531100603988
20715346 28 17822294552855481143
21028194 46 18265613358570182784
21040471 1 18268702977701933922
21501502 16 18339921622856479231
21524375 3 18264484168750007358
230 275 18337101294068714833
23235685 24 18410566322993248048
23419403 2 15222668684988050908
25 1 18272092720621406144
2748010 2 18337683000018171991
276578 36 18342463646589618227
5084963 1 18270956847921775939
528886 8 18409163346398740552
7364860 26 18129945581102819902
8030462 33 17846769716038937701
81228 2 17618494828112771427

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.74
1.74
1.12
3.38
0.6
0.16
-2.05
-0.12
-1.02
-0.3
0
-0.21
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.859

> <PUBCHEM_SHAPE_VOLUME>
143.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$