70508343
  -OEChem-04192423193D

 32 32  0     0  0  0  0  0  0999 V2000
    0.0647    4.2685    0.4871 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.5511    0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -0.7035   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -0.9200    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.8160   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    1.6602   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.0258   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    0.8111    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -0.7745    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -0.7695   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    0.0158    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    3.0244   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    1.1060   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.2795    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -2.0391    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -2.3564   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -2.3344   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    0.0199   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    1.4143    1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.3587   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    0.0146    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    3.0572   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    3.4101   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603    1.6807   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -2.1220    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -2.7404   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -2.2598   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -1.6516   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -3.3724   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2275   -2.8885   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -3.0761   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -1.7039   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70508343

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
16
8
30
29
28
26
18
9
31
12
17
3
14
25
24
11
6
4
19
5
23
2
13
15
10
21
20
22
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.15
11 -0.15
12 0.37
13 -0.14
14 0.71
15 0.28
17 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
24 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.17
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433DF3700000001

> <PUBCHEM_MMFF94_ENERGY>
54.2946

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18058709386675967817
12553582 1 18188208706406133210
12633257 1 15123503752616853383
12788726 201 17973715883633406065
13533116 47 18192716876722848419
13955234 65 17979357783091344883
15852999 172 17175173934722152273
16945 1 18120940765502264961
17539 30 18191296083538335060
1813 80 18271538545323152766
18915476 22 17977079569060445549
19765921 60 17049084183295867689
20291156 8 18411980260650418942
20361792 2 18410006632993708206
20388580 30 18338236071578246791
20645477 70 18044646740710286967
20671657 53 18410013264518282095
20871998 22 18409726283409413132
21296965 67 18408316692095888276
21731228 192 10879986978019866708
22112679 90 18269295515616699912
2255824 54 17978794832621458828
23419403 2 17103350403385390604
23526113 38 17822006574829104393
23559900 14 18267014132637725803
23598288 3 17901693491442978012
23728640 28 17326315641912363554
4340502 62 17544753895169004811
458136 41 17612333134928050441
474 4 17549542259275676737
6992083 37 18199206009017256689
7364860 26 18122625217147303689
77188 2 18411418431615098028
81228 2 18047173177596424832
84936 31 17905316678313824693

> <PUBCHEM_SHAPE_MULTIPOLES>
338.19
7.03
4.06
1.12
3.2
4.7
0.01
-10.34
-0.26
0.9
-0.21
-0.51
0.12
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.053

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$