644527
  -OEChem-04252403413D

 31 33  0     0  0  0  0  0  0999 V2000
   -2.4425   -2.7060   -0.8271 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.4524   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -2.0117    0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -0.7078    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932    0.2974   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.0209    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    1.3437   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.1851    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.6392   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.3523    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    0.0163    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3529   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    1.9640   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -1.1870   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    1.1005    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -1.3035   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.9838    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -0.2180    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571   -0.9593    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -0.9106    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -1.3888    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    3.3745   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    2.7193   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    2.0493    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    1.0638   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -2.2315   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    1.8279    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743   -0.3088    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -0.6058   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712   -1.8996    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257   -0.1978    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644527

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
19
13
17
8
9
10
4
3
5
21
11
15
18
2
20
14
7
12
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.05
12 -0.15
13 -0.15
14 0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.28
20 0.06
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.55
6 0.23
7 0.14
8 0.43
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 5 donor
5 2 4 6 7 8 rings
6 11 14 15 16 17 18 rings
6 6 7 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0009D5AF00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0223

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343017830662721703
10616163 171 18198908196132963343
11045977 3 17417802972465836082
11315181 36 18201721760208975673
11405975 8 18342459295851096401
11524674 6 16845568699852259102
12107183 9 18340211769688633097
12236239 1 18341896307142872377
12516196 113 18411980257014620424
12555020 224 18338788001310419967
12596602 18 17704351083042401594
13167823 11 18410291449434122811
13288520 33 18409449176419528845
13551218 46 18340206297768467751
13760787 5 17895199925665751548
13862211 1 18333729096517992810
14420673 8 18339929220801474886
14739800 52 17559390464724696008
15042514 8 18268149941424977931
15196674 1 18410293657121107477
15250474 111 18270391831905177550
15442244 35 18411138081977354013
15537594 2 18187644674585241722
15788980 27 18187083961955866157
17349148 13 18060421330637814829
17492 89 18121218950666201075
17857418 61 18411415116021326990
17862501 102 18342177764987258081
1813 80 17603587409192726772
18186145 218 17240756341385120849
19141452 34 18341892999991752182
19489759 90 17060621075363991059
200 152 18343020008269059049
20028762 73 18271803548974481678
20281475 54 18338514256546555773
20612939 158 18113622325823810812
20645477 70 18114461249180105784
21267235 1 18408611374534851587
221490 88 18117564143681164194
22950370 63 18335703823622404142
23402539 116 18342172254443847677
23522609 53 18118434815684761956
23559900 14 18271519913755217424
23622692 118 18129369574665337351
3004659 81 18113902654824507236
335352 9 18410292502138817709
351380 3 18259981557434886450
4073 2 18116436036683163272
4214541 1 18411982464353419353
4340502 62 14692572117556021996
4463277 17 18408042901396042244
465052 167 18411143541276588662
5104073 3 18271250533585474993
542803 24 12757145779720658749
559249 180 18411134719408351279
633830 44 17240760743811261537
67856867 119 18270397329647743952
8863177 126 17750531743724315947
9709674 26 18118124903396579795
9971528 1 18260827146095739020
9981440 41 17183904108291480497

> <PUBCHEM_SHAPE_MULTIPOLES>
395.83
13.07
2.33
0.72
6.43
0.45
0.04
4.57
-1.82
0.07
0.45
-0.15
0.05
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.899

> <PUBCHEM_SHAPE_VOLUME>
221

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$