153905
  -OEChem-10171907463D

 21 23  0     0  0  0  0  0  0999 V2000
   -2.2274   -3.0726    0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -2.4922   -0.0022 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    2.3586   -0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364   -0.9938   -0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5109    0.1884    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -1.3065    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    0.9015    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -0.6150    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -0.3895    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    1.6302   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    1.9838    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.1826    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.6847    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    1.0887   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    1.7180    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.4064    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    2.7042   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    3.0093    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    2.5624    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153905

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.14
11 -0.15
12 -0.15
13 0.11
14 0.11
15 0.11
16 0.11
17 -0.15
18 0.11
19 0.15
2 -0.11
20 0.15
21 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002593100000001

> <PUBCHEM_MMFF94_ENERGY>
39.7717

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16465301186674279815
10608611 8 18411416236897177361
10616163 171 18339926025329884990
10967382 1 18410855481624207718
12107183 9 17906170655092591155
12236239 1 17967532368220955488
12251169 10 18410856589709841890
12390115 104 18200048252383771825
12403259 415 18201715189062480832
12500047 106 18411414007798321881
13140716 1 18123751125648875274
14178342 30 18265599039544759674
14790565 3 17979361854272812168
14866123 147 17047119922941860266
15042514 8 18193561292841545179
15196674 1 18410856516695397863
15420108 30 15467492167304320768
15442244 35 18339079281122148706
15536298 74 18413107238482834824
16945 1 18410574028116954852
17492 89 18411136918221298827
17804303 29 18411422778142522508
1813 80 17167866327304314918
18186145 218 17967811596396825567
19591789 44 18337391539638007043
200 152 18060135457308696237
20510252 161 18343586235614986297
20645477 56 18335420140900985413
20645477 70 18342176622763574742
21267235 1 18410301340643539690
21279426 13 18267305322260585679
21421861 104 17751350686998277650
21501502 16 18410572898524731797
221490 88 18408892836231157906
23402539 116 18343295959870620781
23402655 69 18341609282989495501
23463225 33 18410011009776405212
23557571 272 18201164316377351356
23558518 356 18042972171188540224
23559900 14 18339917246521915272
2748010 2 18411420652054537765
335352 9 18194401091400205567
34934 24 18410851032602507026
350125 39 18411421726129060833
3545911 37 18411982472711102456
4214541 1 18410575080452773985
474 4 17241896582462597988
5104073 3 18410573937980664849
559249 180 18336260154994481098
58051976 100 18339643442151041094
59755656 215 18410012147853457902
69090 78 18411980286794522215
7364860 26 18413388735520087322
77779 3 18410294696540122849
7832392 63 18410853265695539012
8809292 202 18262520428034945035
9709674 26 18412267241664550351
9981440 41 17107912457744857440

> <PUBCHEM_SHAPE_MULTIPOLES>
394.27
9.97
2.98
0.65
2.38
1.18
0
-0.85
0
-1.46
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.076

> <PUBCHEM_SHAPE_VOLUME>
241.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$