9972275
  -OEChem-05062414113D

 35 35  0     1  0  0  0  0  0999 V2000
    4.1950   -0.7893   -0.7569 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    0.9643   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.4701   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.8452    0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    0.8874    2.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    0.0845    0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3499   -0.1325    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    0.6843    1.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.4008   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    0.9511    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.7663   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -1.5856   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    0.4139   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.5019   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    1.3782   -2.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -3.2151    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.1202    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -0.8502    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    1.6637    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    0.0298    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.9485    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -2.5786   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.2592   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.5427   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    1.2298    3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -0.0069    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    0.9803   -3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.5715   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    2.3431   -2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -3.9633    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -2.5677    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -3.7311    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.2383    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    2.4669    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    2.9156    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9972275

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
18
11
20
8
19
14
15
13
10
17
6
16
2
7
3
12
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.08
12 -0.15
13 0.28
14 0.11
16 0.28
17 0.28
2 -0.56
21 0.15
22 0.15
25 0.36
26 0.36
3 -0.36
4 -0.36
5 -0.99
6 0.42
7 -0.14
8 0.27
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00982A3300000001

> <PUBCHEM_MMFF94_ENERGY>
61.9864

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
12403814 3 17605015730278432382
12730499 353 17971179349616960597
12932764 1 18040719186227618786
13140716 1 18341904030100699826
13380535 21 18196108826796126528
13464514 151 17320408004401085653
13583140 156 17313373557088513552
13898156 1 17201623460122234343
14614273 12 18120647187170310974
14817 1 17194648420385642703
15490181 7 18186514410516690626
15852999 172 18196344087666210892
16945 1 18341050714366686146
18186145 218 18339911650031692804
18219364 16 18262243222265905686
20510252 161 17552923240667093480
20600515 1 17322109382681458363
21041028 32 17406855989754797138
21501502 16 18269850872595241650
21524375 3 17344932736060750369
22112679 90 16988275391804642185
2334 1 18125445452199239182
23402539 116 17915461589273672078
23419403 2 16977843513559272601
23493267 7 16805606893805626092
23559900 14 18341907277739625534
25 1 18044931264670276685
2748010 2 18269840989965099614
77492 1 17489021553053017941
81228 2 17900550273779735034

> <PUBCHEM_SHAPE_MULTIPOLES>
333.21
5.84
2.61
1.99
2.86
1.84
0.49
-2.52
0.57
0.41
-0.57
-2.63
-1.06
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.447

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$