47003380
  -OEChem-06192423233D

 20 20  0     0  0  0  0  0  0999 V2000
    5.0679    1.5485   -0.8668 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.7660    0.0158 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    0.6984    0.1617 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    0.2444   -1.4609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.1338    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.0725   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.2825    0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.7751   -0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -1.5353   -0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215   -0.5127    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.7761    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.5594   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.4115    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.0805    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    0.9308    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -0.2113    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -1.4415    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    1.1393    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    1.7755    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142    0.4386    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47003380

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
33
12
4
26
23
5
29
22
17
8
9
25
32
20
27
30
2
6
19
7
35
24
31
15
10
21
11
3
28
18
14
13
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.18
11 0.3
12 1.02
13 0.54
14 0.57
15 0.35
18 0.37
2 -0.34
3 -0.34
4 -0.34
5 -0.28
6 -0.57
7 -0.49
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 acceptor
1 7 donor
5 5 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02CD36F400000001

> <PUBCHEM_MMFF94_ENERGY>
16.2029

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18040430018669081893
10465860 250 8790890665777347378
11543360 7 14692567766964894010
13081056 2 18410013204198855241
13675066 3 15574705885715659858
14252887 29 12829476053196442672
14993402 34 16128656366438706024
18186145 218 17132113567479997866
193927 3 10591774220246366588
200 152 13038913235224987990
20281407 28 10015577320193779251
20432913 95 7781522524869914972
20645477 56 18335985354059143408
20645477 70 18130232571239843814
20671657 53 12751238133688258946
20871999 31 18200590440000963174
21119208 17 15410894059056064497
21499 59 18342172254549615479
22485316 2 9655569708220684025
23402539 116 18060129938307434397
23402655 69 17775567507155080713
23403322 49 10735883862965444925
23557571 272 18198916978966160414
23559900 14 17846218895616440538
4175511 318 18131070475955335590
449060 50 17675924296063337122
53428517 29 16298380253882705150
5374978 207 10809343356325648910
548570 60 18408882940842779140
633830 44 18338800013684944134
76465 3 9006765463345198777

> <PUBCHEM_SHAPE_MULTIPOLES>
262.06
9.72
1.51
0.9
4.62
0.01
-0.12
5.2
-1.25
0.12
-0.26
0
0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.432

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
