3032840
  -OEChem-10171908143D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.2448   -2.8520   -0.2237 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    2.8546   -0.2180 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.0035    2.5572 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    2.8794    0.0122 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -2.8816    0.0086 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.0028    0.1265 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.0034    2.1723 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.0012   -0.9881 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    0.0011   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    0.0012   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.2073   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    1.2086   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -0.0009    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.0034   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.2076   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -1.2085   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -0.0010   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -0.0008    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    0.0035   -1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    0.0014   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.0050   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.0052   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032840

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
11 0.11
12 0.11
13 0.11
14 -0.15
15 0.11
16 0.11
17 0.11
18 0.11
19 -0.15
2 -0.11
20 0.11
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11
8 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
002E470800000001

> <PUBCHEM_MMFF94_ENERGY>
71.4555

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17967248689345610961
10319926 262 18270381829669500810
10366900 7 17989200439368698543
10411042 1 18122913298501387383
10498660 4 18339081463066320621
11725454 13 17200193055386773904
12011746 2 18341891879595949781
12236239 1 17676207970100142140
12390115 104 18128829542905431057
12403259 415 17918272030539701536
12553582 1 18408602595943458307
12788726 201 18115593793064323883
13140716 1 18266744769800871961
13538477 17 18113615720332673867
13583140 156 17988061332653945610
13965767 371 17610055668189825012
14178342 30 18410569566036499947
14790565 3 18338535062123316973
15042514 8 18337962315270112319
1601671 61 18336550413627919277
16752209 62 18335127739764934991
16945 1 18410577288767246437
18186145 218 17846781780243356768
200 152 16588019121630572693
20028762 73 17985273121675384623
20510252 161 18271529697944009577
20600515 1 18268695272588724857
21033648 29 17632568344882647600
21065201 7 18341896277368303606
21792961 116 17560532716488898996
22112679 90 17967806137430322596
23175994 123 16917076559476820552
2334 1 17978513367136152077
23366157 5 17681835438358132205
23402539 116 18413109484793143638
23419403 2 17418091074133810384
23526113 38 17632582608484997750
23557571 272 18272940392478534612
23559900 14 18199755756757915022
23598288 3 17532640252789342509
23598291 2 17531517703447445370
2748010 2 18122904502544716183
335352 9 18410578409943641151
350125 39 17617950123291206149
474 4 17024885981289341436
5265222 85 18271256031966981950
59755656 215 18339085886639958383
602551 16 18341047505762573554
77492 1 17676206874930934902

> <PUBCHEM_SHAPE_MULTIPOLES>
459.13
9.59
2.83
1.7
3.06
0
0.95
0
-0.3
-4.13
-0.26
2.59
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.885

> <PUBCHEM_SHAPE_VOLUME>
285.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$