985526
  -OEChem-04242406293D

 27 28  0     0  0  0  0  0  0999 V2000
    4.2885    1.9718   -0.1076 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2571   -1.3899   -0.0938 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.2468   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    2.4758   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    2.0278    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -0.2359    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -1.2590    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    1.1418    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.5349    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.1112    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.8426    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.1057   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.2213   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.1212   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    0.5138   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.7603   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.7617    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -3.4833   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    3.5728   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.2148   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -2.8145    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -3.5841    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -3.5881   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -4.2910   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    3.5706    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    4.4953   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    3.5665   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
985526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 0.74
11 0.62
12 0.39
13 0.39
14 -0.15
15 0.12
16 0.12
17 0.38
18 0.28
19 0.28
2 -0.11
20 0.15
21 0.06
3 -0.36
4 -0.36
5 -0.57
6 -0.11
7 -0.62
8 -0.62
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
1 9 acceptor
6 6 9 11 15 16 17 rings
6 7 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000F09B600000001

> <PUBCHEM_MMFF94_ENERGY>
61.1769

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266460004299905507
10608611 8 18411697664776843384
10616163 171 18411700971859703734
10967382 1 18051131384916663001
11405975 8 18410292476337209458
12173636 292 18266173929555152381
12403259 226 18270114746495286728
12500047 106 18266173933459527812
12553582 1 18051688043038985767
13140716 1 18341054107137610289
138480 1 16249127287278051429
14178342 30 18336809919456326354
14790565 3 17547017329922961976
14965852 173 18411981355755874371
15042514 8 18409454704580814427
15196674 1 18410575115197354886
15442244 35 18337389323402934992
15536298 74 18413670227792588256
16945 1 18410570686933124473
17492 89 18410012178145452282
18186145 218 17967810527366654774
19930381 70 17905887337696839841
20510252 161 18341333378717002841
20645477 56 18265055738982671933
21065198 57 18411136892730335866
21267235 1 18410582755649106690
21501502 16 18408323285076240504
221490 88 18337960090329061154
2306618 200 18201445748736588417
23402539 116 18343293757148016325
23557571 272 18201723903624360076
23558518 356 18260835924728758520
23559900 14 18413100659163013520
2748010 2 17980748652357745305
2871803 45 18263637519111770783
3091708 16 9131033410262209369
335352 9 18194402191339315604
350125 39 18410016507049993305
4214541 1 18410575046372493556
5104073 3 18412263960652012594
53777708 50 18336554892867306924
58051976 100 18410012100608603278
58051976 378 18339642364488692196
633830 44 17022912237584188056
77779 3 18410857668279376692
7832392 63 18338232648705518016
8809292 202 18335423486416849499
9709674 26 18342741767286931302

> <PUBCHEM_SHAPE_MULTIPOLES>
365.36
8.94
3.68
0.6
6.58
0.6
-0.01
-1.51
-0.31
-3.24
-0.03
0.12
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.623

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$