14410
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.9080    2.2242   -2.1857 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -2.2240   -2.1857 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -2.4439    0.2288 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    2.4440    0.2287 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -2.8494    2.0068 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    2.8496    2.0067 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    1.9191   -0.4598 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7851   -1.9191   -0.4598 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525   -0.6416    1.6490 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    0.6418    1.6489 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.0001   -1.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716   -0.1471   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.1456   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    0.7791   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.7789   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.2172    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.2174    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.3644    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    1.3645    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.6319   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -0.6318   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -0.4398    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.4400    0.6453 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>
0000384A00000002

>  <PUBCHEM_MMFF94_ENERGY>
141.0677

>  <PUBCHEM_FEATURE_SELFOVERLAP>
65.988

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18187639168526650730
10366900 7 18411136905045415526
10906281 52 18271531918363123028
1100329 8 16753530483723206691
11045977 3 18410855442948292666
11582403 64 17256178001198079044
11640471 11 15698010672704302466
11961588 58 12751235900094157946
12156800 1 12399728552470266832
12403259 415 18411422795248525638
12553582 1 17458628972965904403
12633257 1 18338799038616306280
12788726 201 17982453694434489578
13140716 1 18338517550754693281
13402501 40 18410575058893275160
13583140 156 18342455997110490995
13726171 33 17752239211930509629
14178342 30 17967816063453353635
15295992 7 18342453738131961545
16752209 62 17095514102783833751
16945 1 17906453586073718759
17804303 29 18186810162038344847
1813 80 14996276973418666298
19049666 15 18194682566345228725
20511986 3 15697703810138982032
20600515 1 18041001747504339525
20739085 24 17918001555696825152
21033648 29 18412255142773079505
21756936 100 16626868338259414192
23175994 123 18129665188536800932
23526113 38 18197491818591262542
23557571 272 18262533519237642663
23558518 356 17192367638406989934
23559900 14 18334582309093475078
23598288 3 14924777892421511773
2748010 2 18410575127612752263
3380486 145 18271802475284553967
474 4 17561078150568700216
5104073 3 18410575037418439426
5265222 85 18114482101742869734
59755656 215 18116431428193804087
602551 16 17894351076887376736

>  <PUBCHEM_SHAPE_MULTIPOLES>
526.88
9.7
3.36
2.13
0.01
0
-0.09
0
3.89
0
0.64
0
0
3.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
998.386

>  <PUBCHEM_SHAPE_VOLUME>
342.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
