61655146
  -OEChem-05092412303D

 22 23  0     0  0  0  0  0  0999 V2000
    2.9875    1.7580    1.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    2.1785   -0.9938 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -1.8811    0.8862 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.7093    0.5977 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -0.6035   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -0.0154   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -0.1845   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    1.1761   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.0483    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.1984   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -0.8899    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.3347   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -1.3017   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    0.3017   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -0.4006   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.5777    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -0.5127   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -1.9831    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -1.8969   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178    2.2624   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -2.0887   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    0.4249    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61655146

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 0.19
12 -0.15
13 -0.15
14 -0.15
15 0.07
16 0.49
17 0.48
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.19
4 -0.62
5 -0.56
7 0.31
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 4 7 10 13 15 16 rings
6 6 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03ACC86A00000001

> <PUBCHEM_MMFF94_ENERGY>
39.6938

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411130316681699063
10608611 8 18342170042704774457
11132069 177 18334287695653796737
11471102 20 17917988374067530168
11615757 297 17489869344957844331
12236239 1 16225768497547385311
12403259 415 18342171180807778528
12500047 106 18261387806783696479
12507557 5 18060698394614469506
12507560 40 18341608260850472096
13214271 11 18411135818903960375
13296908 3 18335139812769856259
13583140 156 17825916365563796104
15219456 202 18343015614243234649
15309172 13 17561365080096121055
15653759 3 18334855008935008920
17804303 29 18411140242271927396
17844478 74 18413109454870757797
18175812 5 18413386548964931021
18186145 218 17203045283228441584
18785283 64 18199742725817096120
19049666 15 18196652887013836223
200 152 17418366974638524903
20279233 1 18341054038550112639
20645477 56 18262799558734991461
20645477 70 17775278335638985628
22854114 59 18059572528830014195
2297311 6 18335713714810787366
23175994 123 17775007864511197720
23402539 116 17967812738721203822
23532345 42 18187922936493501705
23557571 272 18334014960803619533
23559900 14 18262235496036815990
2748010 2 18412256238158479869
474 4 15409457053457088874
5104073 3 18411698789936677208
6049 1 18412821382792924408
7495541 125 18410857685564818992
77492 1 15267339621973547869

> <PUBCHEM_SHAPE_MULTIPOLES>
327.21
8.81
1.77
1.01
2.75
0.44
0.08
-1.37
1.12
-0.17
0.08
-0.07
0.2
1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.259

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$