69159905
  -OEChem-04262404303D

 46 49  0     0  0  0  0  0  0999 V2000
    0.2469   -2.1103   -1.4409 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.9424    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -0.2226    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.2077    0.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    2.1605   -0.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    2.6802   -1.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.0820    2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    0.9980    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.0125    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    1.1917    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0044   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799   -0.4199   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    1.0418   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.6594   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -1.4973   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.6768   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -1.7277   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -2.1455   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    1.5546   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -0.4973    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.2229   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -0.8040    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    0.0572    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    2.9220   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -2.7687    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865   -0.9922   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    2.0731    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    0.9875    3.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    0.0415    2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    1.7851    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -1.0057    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.0202    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.3896    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    2.0872    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788   -0.3441   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -2.9759   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774   -2.2298   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -1.1584    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.8861   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    3.8302   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -3.6212    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -2.2530    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -3.1795    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7558   -1.1383   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -1.9728   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5562   -0.4624   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 24  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69159905

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 0.14
11 -0.14
12 0.1
13 0.41
14 -0.15
15 0.11
17 -0.15
18 -0.15
19 0.31
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.47
25 0.28
26 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.62
6 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 5 13 cation
3 5 6 24 cation
6 11 12 14 15 17 18 rings
6 16 19 20 21 22 23 rings
6 5 6 13 16 19 24 rings
7 4 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
041F4BE100000002

> <PUBCHEM_MMFF94_ENERGY>
130.4939

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.858

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17844804974881598584
10366900 7 18341338807571787774
10906281 52 18334023800162962077
11135609 12 18123474040978937383
11582403 64 16826076493201027296
11640471 11 16154283680432623668
12236239 1 16298385751514742666
12422481 6 18123457548251371024
12553582 1 18040156219199836505
12596599 1 18260840340092451849
12623949 98 17632587058324409615
12788726 201 17603864464590547801
13034934 17 18199741613066625234
13140716 1 17969501700957453977
13402501 40 18341898446042023214
13533116 47 17418093239251176599
13544653 18 18130517369956284167
13782708 43 18272369741696510182
14022347 108 18113340795286526401
15475509 8 18264216829328637957
15664445 248 18259705609923070332
15961568 22 18041283278907014636
16752209 62 17822286834741351329
17357779 13 18411697669271887999
20600515 1 18114733927969297161
20645477 70 17846779594337371366
21033648 29 18059563702899380041
21133410 90 13541610943703324923
22182313 1 18340473483219907060
23419403 2 18130518482722300114
23557571 272 18408322159789924068
23559900 14 18261399982894564092
238 59 17557110966798098796
3286 77 17704073966882281366
3524813 1 18272652312158451862
4340502 62 17346306159285564746
474 4 16126940097771255368
57527293 21 18337953523223702938
6823239 73 18335430096640095048
9709674 26 18410015437729419005

> <PUBCHEM_SHAPE_MULTIPOLES>
514.33
9.29
2.82
2.07
4.64
0.17
1.07
3.11
-0.5
-0.35
-0.86
-0.77
-0.11
3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1113.878

> <PUBCHEM_SHAPE_VOLUME>
288

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$