5430390
  -OEChem-04252413373D

 43 44  0     0  0  0  0  0  0999 V2000
    7.8390    2.5695    0.5513 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -2.9650   -0.2372 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6520   -1.1781    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -1.6324    1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    2.4952    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    0.6608   -0.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.2952   -0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -0.6163   -0.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9133    0.6980   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259   -0.0673    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0536   -0.2588   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3022    1.5889    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    0.2807   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -0.4616    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.9483    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.1468   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.3221    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    0.7730   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.8512    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028    0.1577   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    0.3290   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.3650    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -1.1451   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    1.1089    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -1.2901   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998   -0.1422    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386    1.3321   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7710   -0.9162   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    0.2946   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3141   -0.8954    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    2.1589    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030    2.3016    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4818    0.9953    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6436    1.5783   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -1.6691    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    2.1128   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -2.2900    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    1.4817   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.2999   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.3211   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -1.5909   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -2.0192   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662   -0.3233    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5430390

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.57
13 0.12
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.54
2 -0.11
20 0.01
21 -0.05
22 0.54
23 -0.15
24 0.12
25 0.11
26 -0.15
3 -0.57
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.4
42 0.15
43 0.15
5 -0.57
6 -0.55
7 -0.41
8 -0.52
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
3 9 11 12 hydrophobe
6 13 14 15 16 17 18 rings
6 20 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0052DC7600000001

> <PUBCHEM_MMFF94_ENERGY>
69.0902

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17968093153373852464
11135926 11 17676201369622346139
11315181 36 18273215301710583993
11719270 70 17561083584024772238
12089408 11 17988924462282429751
12838862 33 17749657563655856311
13533116 47 17168416069816842794
13617811 41 14189579645720296424
14251764 18 18060140942103447641
14251764 46 18341894086570862327
14933364 13 18408604760126862700
15183329 4 15841555175870335465
15419008 47 17603859005587226677
15510794 2 18187086165527699754
1577012 14 17917986213661999222
20157964 124 18272090492182310558
20281389 69 18260829284693728476
21033648 29 18338506569351778648
21130935 74 18410578391830848723
21150785 3 17418374701806910375
21315763 28 18341612594841602349
22224240 67 17967531281356917883
232437 2 18411700981483268887
23559900 14 18335980952366543968
34797466 226 18272934895389861694
4073 2 18114466777362614130
5758199 1 18186803569806793139
59682541 35 18113623408888519593
636775 72 18412265005105369385
67123 10 18343300388582847831

> <PUBCHEM_SHAPE_MULTIPOLES>
514.4
30.59
2.32
0.81
23.95
0.05
-0.05
5.97
-1.04
-6.21
-0.29
0.38
-0.02
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1056.511

> <PUBCHEM_SHAPE_VOLUME>
302.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$