265935
  -OEChem-05102418223D

 21 22  0     0  0  0  0  0  0999 V2000
    2.8499    2.1561   -0.1737 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -0.9361   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.5288   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    2.7521    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.2204    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -0.7435   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    0.6255    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.3171   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5865   -0.3775   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    1.5435   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.9509   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.5604   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.9815    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790    0.3997    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -1.2033    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -2.6419   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953   -1.5938    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387    0.8979    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.3029    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.6024    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -1.9619    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
265935

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.47
11 0.12
12 -0.15
13 -0.15
14 0.16
15 0.28
16 0.15
17 0.15
18 0.15
2 -0.36
3 -0.57
4 -0.57
5 -0.62
6 0.09
7 0.4
8 0.47
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00040ECF00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8567

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334856112641468243
10967382 1 18267024044942105973
10980938 120 18338802341646700836
11132069 177 18341326699905687818
11471102 20 18410853304766716383
12382932 28 18269274573524593091
12423570 1 16548081823105473998
13140716 1 18410857654856567376
13380535 76 18122906688039582468
14325111 11 18410858801813353581
15196674 1 18410857693980628143
15536298 74 18343023332768963868
15775835 57 18269564999213213357
16945 1 18267309724591507693
17804303 29 18269272374881333922
193761 8 17546447778171815807
20201158 50 18337671915002746175
20645477 70 18410007754376077711
21267235 1 18410584997474387586
21501502 16 18411138077835244013
21501925 9 18410564111137812290
2334 1 18339080513630030612
23402539 116 18270665477219421079
23419403 2 15903687585507145316
23463225 33 18408884044522513832
23552423 10 18261958560486803901
23559900 14 18270684161065526542
2748010 2 18411139172798729580
335352 9 18194403290413041557
5104073 3 18410298038493931691
528886 8 18339922735363291537
63268167 104 18339930423455017225
7364860 26 18341898528157883564
81228 2 18122918520447824704
8809292 202 18260274053097335539

> <PUBCHEM_SHAPE_MULTIPOLES>
292.05
5.23
2.61
0.69
0.6
0.38
-0.05
-0.19
-0.57
-1.2
0
-0.23
-0.09
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.47

> <PUBCHEM_SHAPE_VOLUME>
165

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$