14410
  -OEChem-04192405023D

 23 24  0     0  0  0  0  0  0999 V2000
    1.9016   -2.2295    2.1801 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    2.2294    2.1801 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    2.4462   -0.2320 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -2.4464   -0.2319 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    2.8508   -2.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.8509   -2.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -1.9262    0.4629 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    1.9262    0.4629 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    0.6399   -1.6372 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -0.6401   -1.6371 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    0.0000    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    0.1437    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -0.1423    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -0.7854    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    0.7853    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    1.2166   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.2168   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    1.3633   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -1.3635   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.6385    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    0.6384    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    0.4359   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -0.4360   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14410

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 -0.11
11 -0.17
12 0.08
13 0.08
14 0.11
15 0.11
16 0.11
17 0.11
18 0.11
19 0.11
2 -0.11
20 0.11
21 0.11
22 0.11
23 0.11
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11
8 -0.11
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 10 hydrophobe
1 11 acceptor
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
6 12 14 16 18 20 22 rings
6 13 15 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0000384A00000001

> <PUBCHEM_MMFF94_ENERGY>
141.0344

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.988

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413100646103973299
10165383 225 15647348385252791994
10366900 7 16371005165877029843
10369192 42 15795997032228232332
10906281 52 17968672626620499084
11578080 2 18051376696332941792
11640471 11 18337403694142214605
12035759 4 18410855438653325334
12156800 1 12388083624820484724
12236239 1 18410573942201778626
12363563 72 16056607589683793670
12553582 1 17988352776307895811
12730499 353 17095241419336224355
12788726 201 18202290216584776945
13009979 54 18342174457814993610
13134695 92 17749391421580581892
13583140 156 17603584098042356323
14115302 16 18202280290619833289
14294032 229 17916026751631779337
15420108 30 17405997249503742608
16752209 62 18059565897981101947
16945 1 18200032983215339395
17349148 13 18202562869419086775
1813 80 17900245421881906826
18186145 218 17022903458322674298
19862831 5 18338517555049660471
20511986 3 18339911663338574468
20600515 1 17561069315636649081
20645476 183 18408605881250749835
20775438 99 16476807064104260215
21033648 29 15502094142054511901
21634736 98 18338242677654692412
21781051 124 18271804679568803719
22149856 69 16908647472260715017
22393880 68 18340766047891690892
23402539 116 17988071206424958841
23419403 2 16469721626173869577
23557571 272 17274527819578530187
23559900 14 17489869345490815448
23598288 3 18342178890854381963
23598291 2 18336830780049062178
238 59 17460016586546556334
25 1 17603589655492225248
2748010 2 15888558576076063112
34934 24 18335426776973487392
4409770 3 15383880853737760695
474 4 17895196653085268560
633830 44 17967537865436346058
90525 40 18341908375911179891
9981440 41 17543908362063977688

> <PUBCHEM_SHAPE_MULTIPOLES>
526.88
9.72
3.36
2.12
0.01
0
0.09
0
-3.9
0
-0.64
0
0
-3.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.411

> <PUBCHEM_SHAPE_VOLUME>
342.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$