1072148
  -OEChem-04242401263D

 33 35  0     0  0  0  0  0  0999 V2000
    6.2185   -1.1223    0.0014 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -2.3969    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.5525   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.8222   -1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -0.0649   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -1.0390    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    1.1831   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.2511   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -1.2575    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    1.4167   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -0.3152   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -2.1405    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    0.4454   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    2.3512   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -0.4552   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.4131    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301   -1.9446    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -0.6532    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.6958   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.6536    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    2.9245    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.7949   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -3.1580    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.4430   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.3810   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.3066    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995   -2.7998    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -0.5009    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.8038   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -0.7284    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    2.3625    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    3.9607    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    2.8826    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1072148

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 0.47
11 0.03
12 -0.15
13 -0.15
14 0.49
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.06
22 0.11
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.01
6 0.09
7 0.03
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00105C1400000001

> <PUBCHEM_MMFF94_ENERGY>
69.7735

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196913502279019906
10411042 1 18338236089227808995
10493431 412 18054237518678254625
10967382 1 18050287265398681293
11680986 33 18192150623232149249
11963148 33 17401200574119816847
12011746 2 18339353085529816463
12166972 35 17676210178251441942
12236239 1 17676770890421633718
12553582 1 18335132103245895131
13140716 1 18339364179725741347
13288520 33 18410575076084051182
13862211 1 18410572903305625911
14347332 77 18118119174580548506
14386348 63 17917432008199039278
14790565 3 17404872453583258465
15196674 1 18410292553140270189
15536298 74 18269273637448627713
1601671 61 18410857625097809531
16752209 62 18334856091203749795
16945 1 18410292480721892609
17357779 13 18342442743126388925
17492 89 17980477085892504175
17804303 29 18411699898354652417
18222031 100 18342448270480429079
19141452 34 17775003518358060007
200 152 16877662336133347910
20028762 73 18057885934588405631
20510252 161 18270118981480694648
20600515 1 18340497681456081900
20691752 17 17531517810684432137
20739085 24 18119553126689607001
20905425 154 18124878949691121119
21029758 11 18342457040951275585
21029758 27 18260551121242148565
21033648 29 17131538466842829723
21267235 1 18408611361254557650
221490 88 18118411871784168035
22182313 1 18190154941072302605
2297311 6 18270970055484391926
23175994 123 17132113524836241170
23184049 29 18338795723218311121
2334 1 18122063375954340519
23366157 5 17898288552654879956
23402539 116 18411696565444544486
23557571 272 18271529693843772734
23559900 14 18338510945126880873
2748010 2 18265329702404154997
3004659 81 18186805768930574182
335352 9 18410291398632812021
3411729 13 18124869308064665280
350125 39 18409452501236392997
474 4 17024324118083666436
5104073 3 18196944477551549107
59755656 215 18338517413648926390
7364860 26 18127412473689658392
77492 1 17603872157018990326
81228 2 18196392328791783136
8863177 126 17679880472836041547
9709674 26 18120935276866396243

> <PUBCHEM_SHAPE_MULTIPOLES>
441.08
9.97
2.82
1
5.36
2.01
0.02
-6.23
0.06
-1.17
0.12
0.92
0.19
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.629

> <PUBCHEM_SHAPE_VOLUME>
245

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$