395437
  -OEChem-04262418483D

 30 31  0     0  0  0  0  0  0999 V2000
   -6.0277    0.9082    0.0119 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -2.6325   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    1.3681    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    1.5084    0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.5640    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    1.4589   -0.0047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.6781   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -1.4036   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    0.7992    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    0.8536    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -1.3952   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.8431   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -1.1964    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    2.9191   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -0.6186    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -0.5557   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.0949    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -0.0319   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762    0.1985    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -2.4828   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.8443   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -2.2869   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547   -0.8875    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    3.3073   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    3.2895   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    3.2867    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -0.8431    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -0.7309   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    0.0789    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.1914   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
395437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.69
11 -0.18
12 0.03
13 0.3
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.57
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.03
8 0.62
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 12 15 16 17 18 19 rings
6 5 6 7 8 9 10 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>
000608AD00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9389

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453225656207646
10967382 1 18410855473508974830
11471102 20 18410292518980965958
12236239 1 17775283859563130695
12507560 40 18260839241087147875
13140716 1 18265611172816957738
14790565 3 17975985576756386036
15196674 1 18410856594004815683
15219456 202 18186802508406538747
15375358 24 18187363242104094443
15653759 3 17168143464031668739
16945 1 18410856577167974302
17834072 33 18343017818210375503
1813 80 17771078098469513006
18186145 218 18340773731709482926
18785283 64 17969233410976772181
19049666 15 17750507386917014287
200 152 18131346401966226787
20157964 124 18411981348052176165
20645476 183 17846211202971694439
20645477 56 17967813851892978879
20645477 70 18412261714162829894
21033648 29 17604133875320486141
21267235 1 18340212886348260246
221357 26 18336538314530934541
22289505 5 18337103458748296917
23175994 123 18262243213834447543
23184049 59 18411985766740119447
23402539 116 14979948135050813657
23402655 69 18272367585817476205
23557571 272 16732984167881213615
23559900 14 18408603669321305194
25 1 18335979856442982134
2748010 2 18195521485654872670
2838139 119 18268142068903113365
335352 9 18410856547261608598
34934 24 18412821417252551642
4072396 5 18337095814175820130
474 4 18340206396393992361
5104073 3 18336542815055086091
77492 1 17703790319063822407
8272917 22 18342178825976179103
84936 182 17843678013379388192
9971528 1 18202562861314357618
9981440 41 17194296640625398464

> <PUBCHEM_SHAPE_MULTIPOLES>
369.38
10.12
2.16
0.93
6.98
0.78
0
1.74
-0.09
-2.6
0.01
0.99
-0.12
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.947

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$