16189280
  -OEChem-04242418263D

 51 53  0     0  0  0  0  0  0999 V2000
   -2.4694    3.7804   -1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298   -0.7008   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    0.9043    1.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -1.6159   -1.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    0.6799   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400   -1.1095    1.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.8335    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.5002    2.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -1.5549    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    1.9700   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    0.0895    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -1.7040    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -1.0617    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.7125   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    0.3025    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    0.9688    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    2.5398   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -0.1116   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.3181   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   -1.0462   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -2.9925    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -3.0057   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.6420   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439    2.2620    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    0.9606   -0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    2.8988    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    2.2494   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    1.5394    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    1.2261    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.9155    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.2849    3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.4739    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -1.7769    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    2.6924   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.8890   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    0.7015    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.9059    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.2748    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.8652   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    2.7669    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    0.8125   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -0.7803   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -3.5384    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -3.5339   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -4.6467   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    2.7918    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    0.4758   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    3.9022    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026    2.7473   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    4.1138   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5064   -0.0877   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2 18  1  0  0  0  0
  2 51  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16189280

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.27
11 0.27
12 0.1
13 0.09
14 0.09
15 0.4
16 0.09
17 0.28
18 0.28
19 0.09
2 -0.68
20 0.4
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
38 0.4
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.4
51 0.4
6 -0.87
7 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
6 12 13 14 21 22 23 rings
6 13 14 15 16 19 20 rings
6 16 19 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00F7076000000001

> <PUBCHEM_MMFF94_ENERGY>
81.9516

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261962847196598087
10411042 1 17621913910292336022
10498660 4 18113619001951231035
10692045 39 8790609269180816765
10693767 8 17559691555375820518
10928967 22 15553576584113958103
12100795 323 18121785194843753072
12670546 177 18272370854409232431
12730499 353 18411427210886752635
12769317 202 18272096006688145242
13402501 40 18335420200930547673
1361 2 18339634646733096181
21033648 144 18337401507908987091
21859007 373 18409161126687346632
221357 26 18341332185006212125
23536364 44 17692841202075824398
23557571 272 17605015700783620635
238 59 18268702827335731071
335352 9 18129402522028916582
341906 21 16950568783117673115
46194498 28 18271806770415595047
508706 21 18113908126006752493
6608658 132 16534551293318639572

> <PUBCHEM_SHAPE_MULTIPOLES>
522.21
12.12
4.06
1.58
10.44
0.31
0.25
-6.27
-4.53
-1.99
-1.21
1.39
-0.03
2.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.562

> <PUBCHEM_SHAPE_VOLUME>
288.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$