70150383
  -OEChem-04192415103D

 35 36  0     0  0  0  0  0  0999 V2000
    3.1183   -2.7895   -0.5758 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    2.4251   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    0.1174   -0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.1685   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -0.0098    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    1.2495   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -1.0782   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.1859    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -0.1703   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -0.0303    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -1.1419   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -1.5022   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    0.8451    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -0.7074    2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -1.8189    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    0.5286    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -0.8035    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.5320    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -0.5180   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    1.1553   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.9583   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    2.0340    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -0.5151   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.9925    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -2.3057   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    1.8873   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.7502    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -0.6862    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -0.1796    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -2.8560    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.3191    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -1.0499    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    4.3809    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    3.8253   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    3.3455    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70150383

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
26
12
22
16
13
9
4
25
18
19
17
11
8
23
3
24
15
6
21
2
14
20
5
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.14
11 0.11
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
2 -0.36
21 0.15
22 0.15
25 0.15
26 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
4 0.29
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 14 hydrophobe
1 2 acceptor
6 3 5 6 7 8 11 rings
6 9 12 13 15 16 17 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>
042E68EF00000001

> <PUBCHEM_MMFF94_ENERGY>
55.7425

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18190472738608254895
11471102 22 18413110584278351718
11796584 16 16878209875443658706
12251169 10 18342182210626432719
12382932 28 18411979139595032263
12553582 1 18411417315155092854
12633257 1 18337962276430173555
12670546 177 11602835574637519442
12714826 92 17676769764839294991
12824470 246 17168411659011835032
12892183 10 17989489602020592083
13140716 1 17982449596429053436
13675066 3 18131632266119991102
14178342 30 18059000817386649382
14252887 29 18411702067329285938
14787075 74 17968377961329223658
14790565 3 18196940083499811268
14866123 147 17113546913507364467
14955137 171 18341340006389850836
15163728 17 13829013615090175128
15209294 21 17060041671412055042
15375462 189 17968090928195496178
15422964 175 18410010992549199838
16945 1 18270395113196173572
17041 49 18411426132786514601
17804303 29 18262536813983954351
1813 80 17458636587647281126
19784866 135 18049728408306954778
19784866 170 18343578534680316044
19862831 5 12324237274113975111
20361792 2 16081371912157911815
20559304 39 18269007525469857629
21033648 29 17346595240490997587
21065199 12 18341900683978395091
21713013 43 12035738647511461419
22182313 1 17914041011739376038
2255824 54 18047482397776816997
23503958 8 16877950455609095329
23559900 14 18191872228095474470
2748010 2 17912909596978591276
2838139 119 13398339222927683802
3286 77 18187928455811144771
3472631 163 14405191642897506787
4028521 119 11383837035040461219
5104073 3 18193573366310548059
5262128 65 12973884758577879022
5902787 121 18187362146976994130
7097593 13 18341619256272646495
81228 2 18051133588272276956

> <PUBCHEM_SHAPE_MULTIPOLES>
370.5
8.15
2.83
1.36
2.24
1.52
-0.34
-3.75
-4.44
-1.18
0.13
-0.38
-0.29
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.145

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$