15531
  -OEChem-05042413143D

 14 14  0     0  0  0  0  0  0999 V2000
    1.6820   -2.8723    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    2.8715    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    0.0002   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9099    0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.0006    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    0.0002   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -1.2084    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.2077    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    1.2079   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -2.1486   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    2.1490   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    0.9230   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15531

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.11
10 -0.15
11 0.48
12 0.15
13 0.15
14 0.45
2 -0.11
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.11
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00003CAB00000001

> <PUBCHEM_MMFF94_ENERGY>
20.2087

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233872475584135
12423570 1 8281482629535242652
13380535 76 18051970621621474132
13380536 305 18338804523537689980
14325111 11 18266740371311554245
14817 1 17117771245601760566
161256 15 18196372524671350398
16945 1 18410856564003328645
19021347 4 17906168812636036136
193761 8 17834395614442749828
20201158 50 18334858303370311667
20511035 2 17898579932041926634
20588541 1 18334299759789572338
20645477 70 18409160022648318343
20871998 22 18053947242722645462
21040471 1 17978228592838931712
2334 1 17978511167216188544
23552423 10 18340484560167182623
241688 4 17905892478761481360
2748010 2 18048323528471826654
7364860 26 18411699885132140288
81228 2 17402045595980571136

> <PUBCHEM_SHAPE_MULTIPOLES>
227.41
4.06
3.08
0.63
4.16
0
0
-0.01
0
-3.08
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.328

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$