46496628
  -OEChem-04232402213D

 47 49  0     0  0  0  0  0  0999 V2000
    4.4067   -4.0944   -0.7920 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.6442    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    0.0318   -0.8211 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7203   -2.0693   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   -1.4586    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.6249    0.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.1875    0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.0964   -0.8550 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5113    0.5693    0.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    0.4765   -0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7073   -0.6701   -0.6666 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.3363    1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.2636    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -1.9380    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    2.3778    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.0061    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.3912   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.8624   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -1.2709   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -2.6184    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    3.2342   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.9765   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    1.5942   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707    3.8041   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -0.5814    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -0.6120    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765   -1.8228   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668    0.5697   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0201   -1.7981   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0109    0.4874   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -0.2736    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    0.8821    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.1357    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -2.6397    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -2.1156    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700   -3.6555    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    4.1174   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    3.6524   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.3100   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    3.8609    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.7208    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    3.7219   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.1760   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876   -2.7667    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975    1.5459   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5974   -2.7155   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5829    1.3806   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 25  1  0  0  0  0
 10 43  1  0  0  0  0
 11 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
46496628

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
24
51
16
56
39
50
53
47
6
45
26
32
11
36
18
13
12
31
40
25
15
49
54
29
27
42
33
52
17
34
43
48
28
41
35
38
3
2
14
55
5
19
37
9
46
21
20
44
22
7
23
10
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.06
10 -0.37
11 -0.62
12 0.4
13 -0.14
14 -0.33
15 0.08
16 -0.15
17 0.06
18 0.09
19 0.37
2 -0.36
20 0.18
21 -0.15
22 -0.15
23 0.3
24 0.28
25 0.54
26 0.09
27 -0.15
28 -0.15
29 0.16
3 -0.52
30 0.16
33 0.15
37 0.15
38 0.15
39 0.06
4 -0.52
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 0.31
7 -0.71
8 0.96
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 10 donor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 acceptor
3 7 8 19 cation
5 6 7 14 17 19 rings
6 11 26 27 28 29 30 rings
6 13 15 16 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02C57B7400000001

> <PUBCHEM_MMFF94_ENERGY>
84.2267

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.986

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18411420613938032126
10864689 126 18260267430121031011
117089 54 17913214161188893310
12107183 9 18197506130351312129
12522641 24 17703504493639098536
12522641 33 18265336299833566452
12522641 68 17254571902832248156
12838863 1 18260828147946355242
13008946 170 18055622061505580409
13533116 47 18342734157137645889
1361 2 18408600387966596635
13690498 29 18187079508359883813
13989917 61 18338518659389979947
15183329 4 18333728010355295825
15361156 5 17968100863124803543
15483637 11 17903074774448265771
21279426 13 18187351114124292133
23559900 14 18335415794942351057
255183 451 18411985736897330100
3004659 81 18186796998427819297
3711267 37 12108604301688603599
4073 2 17896036719340747667
4144715 1 18187085096798124761
437815 12 18408885131782482769
439807 62 18188207598262294355
46194498 28 18259979387959515221
5372103 7 15720257113735333158
70251023 43 18411419475766859568
9831232 110 18410288086886251919

> <PUBCHEM_SHAPE_MULTIPOLES>
569.96
22.27
4.46
1.06
44.13
0.54
-0.13
-14.91
6.61
-7.74
0.91
-0.96
-0.27
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1210.922

> <PUBCHEM_SHAPE_VOLUME>
323

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$