66633095
  -OEChem-04232410063D

 31 33  0     0  0  0  0  0  0999 V2000
    1.7895   -3.2631    0.3656 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -1.6843    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.9739   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.1653    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    2.3200   -0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -1.1696    0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.3148    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.0264    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.7349   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    1.3307   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -1.0408    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.4588    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    2.0474   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    1.6258   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -0.7059    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.6264   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    0.8507   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -2.2871   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490    1.2755    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -2.0850    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    2.8861   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    2.6613   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    1.4904    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    0.1186   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    1.4474   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -3.0408   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -2.7790   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -1.5397   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.5268    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    2.1351    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5208    0.4093    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66633095

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.06
10 0.31
11 -0.15
12 0.35
13 0.16
14 -0.15
15 0.08
16 0.08
17 0.26
18 0.28
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
3 -0.36
4 0.31
5 -0.62
6 -0.71
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03F8BD8700000002

> <PUBCHEM_MMFF94_ENERGY>
69.9845

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410005559299597155
10616163 171 18412826914805864183
10967382 1 18337108943363420354
11132069 177 18408598149982446008
11471102 20 18408601431347990204
11578080 2 17488162963600371529
11806522 49 18338230595679404726
12251169 10 18412268311485706505
12553582 1 18264764351042249914
12839892 36 18265592356956092058
13140716 1 18338802324409166977
13583140 156 14261058857665555031
13675066 3 17895483531357593545
13760787 19 18413673508446086470
14178342 30 18340752814986682155
14787075 74 17556569173853583784
14790565 3 18264499549561488988
15196674 1 18410292527818859318
15375462 189 18114461171511881816
15442244 35 18267021652661068497
15536298 74 18341895212153084568
16945 1 18337102371921123653
19141452 34 18341614789559204669
19591789 44 18337954614250838574
200 152 18200304545919383063
20645477 70 18263919947570928967
20739085 24 17762366637851497993
21267235 1 18338243768154450735
21421861 104 17970344806979269858
21501502 16 18338801225134688445
221490 88 18191309479483048851
2255824 54 18261115226747591900
23184049 59 18266751186112941897
2334 1 18265334099780733525
23402539 116 18411693310133406702
23463225 33 18409449146122636228
23557571 272 17917717945319508407
23559900 14 18339354155314393602
25147074 1 18267878353193606725
2748010 2 17183633632888557154
2871803 45 18337382846186454214
3312278 4 18412265038351167000
335352 9 18338235942639284478
34934 24 18409725127978593513
350125 39 18339646749892848865
352729 6 17111568346406479252
5104073 3 18410853278659368234
69090 78 18411698747530289781
7364860 26 18267303140976718890
7832392 63 18411699859615615633
8809292 202 18259708895198135355
9709674 26 18409172125170092370

> <PUBCHEM_SHAPE_MULTIPOLES>
370.27
7.95
2.96
0.76
1.11
1.73
0.02
-0.44
0.53
-0.31
-0.08
0.5
0.11
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.764

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$