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70243965
  -OEChem-10081921003D

23 23  0     1  0  0  0  0  0999 V2000
    1.2297   -0.4224   -1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.9362   -0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.0546    1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.6425    0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9311    0.2212    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.1627    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727   -0.0632   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    0.9224   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.8677    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    0.5346   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883   -1.2556    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -0.5544   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.3292    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.3494    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    2.5245   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    2.4615    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    2.6890    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    1.7609   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.4242    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    1.0770   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067   -2.1041    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -0.8573   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -1.1481   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  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 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70243965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
9
5
7
10
8
11
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.72
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.57
4 0.2
5 -0.14
7 0.51
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 13 anion
6 5 8 9 10 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
042FD67D00000002

> <PUBCHEM_MMFF94_ENERGY>
31.1606

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.516

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17632292389139248412
10465860 250 18334844009787670696
10465860 71 18040726848290973990
11031198 65 10809331248390828881
124424 183 18335409158389631849
12932764 1 17530688709865270312
13296908 3 18343582928020474694
14115302 16 17894917334313853567
15207287 21 18412255147247556927
15219456 202 18264483060780697209
15501101 241 17203327801898029504
15775835 57 11963390768975534025
16945 1 17968096369834650869
18186145 218 17967533462799416564
20201158 50 18412263926155194759
20279233 1 18413384341209445842
20281407 28 18409733971216211203
20645476 183 16515689965485304419
20653085 51 14345802668673382127
20711985 327 17418097628270026728
20711985 344 18053952757623930712
21061003 4 18130796654526047705
21119208 17 16588022403064877007
21501502 16 18263930002347896541
22445834 79 15410625735227055471
23236772 104 14548730729397706535
23402539 116 18115291316092563997
23559900 14 18261665988058327570
2748010 2 17898004879139651729
3082319 5 16588031212048082294
369184 2 15339123424921161827
77492 1 15554445236253031129
81228 2 18055085267338041208
81539 233 17974569397078735748

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.86
1.4
1.14
1.05
0.52
-0.13
-1.91
-0.61
-0.25
0.28
0.39
-0.06
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.463

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa9e8f93c>