43268243
  -OEChem-04192421423D

 36 37  0     0  0  0  0  0  0999 V2000
    0.6463   -1.9500    1.2121 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.9331   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -0.7573    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    2.1263    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.7393    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9472    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    0.5004   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.8622   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.2848   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.4403   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    0.4658    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.3260   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -0.3450    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    1.0176   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -1.8820   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.6370    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.7768   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -1.2582   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0969    0.2572    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993    2.6900   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    2.8103    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    2.6629    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    1.1971    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -2.3447   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    2.5056   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.9393    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.6899   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639    1.8004    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -1.6429   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.8910   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -1.0127    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.2612   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -2.1172   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600   -0.2487    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692    0.8642   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391    0.8676    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43268243

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
16
65
77
87
90
80
58
76
13
74
12
69
20
85
64
84
60
70
10
35
15
39
75
66
37
29
61
72
53
88
23
46
17
54
49
81
7
5
41
86
21
83
45
8
89
55
51
68
56
25
44
30
57
33
71
18
2
6
19
79
9
40
62
3
67
78
59
43
42
50
52
26
31
28
4
24
63
36
82
27
22
32
48
11
34
14
38
91
47
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.37
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
31 0.15
32 0.15
33 0.15
4 0.14
5 0.28
6 -0.14
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
6 6 11 12 16 17 18 rings
6 7 8 9 10 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>
0294389300000001

> <PUBCHEM_MMFF94_ENERGY>
63.2077

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 17676488316017405548
12592029 89 18335140873547891387
12788726 201 18130802156633018048
13533116 47 15985115071914242678
13675066 3 17988918976812997512
13862211 1 18410852188112350543
14251751 93 18409442553659261581
14866123 147 17122280377426673226
15196674 1 18411418453084042599
15536298 74 18343299292685705250
15848702 151 17775012249551487711
15885798 251 18413389834509885008
17804303 29 18410294722241471925
1813 80 17748826319400653028
18186145 218 18187639236823809276
18522853 295 18409448098598963366
19141452 34 18060134379599108911
19591789 44 18337107964327401603
20645477 70 18412262865472339612
20715895 44 12174528797394707139
20832881 197 18411985749597225736
20905425 154 18050847719897262006
21267235 1 18410017615125097458
21279426 13 18196653999648002933
21682296 61 18129390301829497479
23402539 116 17846492652289338261
23558518 356 17760639665602694283
23559900 14 18272093850467155316
3004659 81 18333737901490911716
314173 41 18410295830712208348
3323516 105 18409449167708463362
465052 167 17822300097394561811
5104073 3 18270121343860193187
59755656 215 18261670377499151333
6138700 20 18337957766678069894
633830 44 18335135453335911495
69090 78 18059852900063621847
9709674 26 18267866279671103526
9981440 41 17190927771384375113
9999458 23 18113337543658647325

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
11.05
2.04
1.07
6.83
0.01
-0.03
-1.21
-0.4
-0.5
-0.26
-1.16
-0.2
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.151

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$