10265873
  -OEChem-04262420513D

 30 32  0     0  0  0  0  0  0999 V2000
    3.7992    0.2594   -0.3883 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    2.3697    0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -2.2975   -0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.2938   -0.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -1.1892    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -0.0675    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    1.1528    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    1.2610   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -2.6182    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -1.0809    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    2.6917   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.1669    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.1396   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -3.2456   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    3.3096   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.2241   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -2.8695    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -2.9232   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    2.9714    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    2.9806   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -1.0513    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707    0.6866    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061   -4.1656    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -3.4916   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    4.2443    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    3.5271   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.0951   -1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526    0.6650   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.1326    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -0.3901   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
10265873

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.08
11 0.14
12 0.14
13 0.11
14 0.28
15 0.28
16 0.27
2 -0.36
29 0.36
3 -0.36
30 0.36
4 -0.99
5 -0.14
6 -0.14
7 0.08
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
009CA51100000001

> <PUBCHEM_MMFF94_ENERGY>
39.3799

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.811

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337386170838859103
10693767 8 18130783443170463383
10967382 1 18410577301061479962
11680986 33 18052822739054363232
116883 192 17764582123758347917
12423570 1 17181104743038523601
12730499 353 18261951955776778919
13140716 1 18194689395670296560
14790565 3 18266485202799347088
14911166 2 18338523035744506492
16945 1 18338528507458923440
193761 8 17833554496579342112
20510252 161 18271247119482450920
20511035 2 17697878425408726908
20588541 1 18334861635958880702
20645477 70 18336534006989842871
21029758 11 18343023324068623280
21501502 16 18050009887541189770
221490 88 18192997251808116579
22289505 5 18263065640554032637
2334 1 17834684068683196864
23388829 49 18340208492322260424
23402539 116 18343013407073136878
23419403 2 16959793582569131418
23559900 14 18053683623033001140
238 59 17758068840287614543
25 1 18335134328112521623
257057 1 18050275969276191635
266924 87 18265894653453997708
2748010 2 17978521045931100256
3060560 45 18339353162665317127
350125 39 17760379077004361011
5255222 1 17115802565626632833
589210 1 17833833768179768680
81228 2 17688867541008593377
84936 182 18059009626728570665

> <PUBCHEM_SHAPE_MULTIPOLES>
318.5
4.74
3.77
0.72
3.11
0.2
-0.02
-0.37
-1.17
-1.26
0.04
0.15
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.804

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$