5994065
  -OEChem-04232411183D

 34 35  0     1  0  0  0  0  0999 V2000
   -0.1372    0.4743   -1.6152 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.9181   -3.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -2.6168   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.9906    1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -2.2026    0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    2.3388    1.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    2.6969    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    0.4371   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -0.1419   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -0.3206   -0.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9805    0.4510    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -0.5003    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.3991   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -0.2004   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798   -1.7922   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    1.9348    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.4361    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -0.1441    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -0.3880    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898   -0.1232    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -0.3841    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847    0.0496    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537    0.5409   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    0.0333   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    0.3524    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    0.0494    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.8692    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    0.2846   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -3.5601   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785   -0.8209    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622    3.2993    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -0.8286    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3514    0.0091    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031    0.9762   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  2  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5994065

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.24
10 0.36
11 0.06
12 0.62
13 0.58
14 0.12
15 0.66
16 0.66
17 -0.15
18 -0.15
19 -0.11
2 -0.38
20 0.09
21 -0.15
22 -0.15
23 -0.01
27 0.15
28 0.15
29 0.5
3 -0.65
30 0.15
31 0.5
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 -0.28
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 3 5 15 anion
3 6 7 16 anion
5 1 9 12 13 14 rings
5 8 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005B765100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1361

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335424630007070756
11796584 16 13190346750909677657
12166972 35 18113622265995104765
12236239 1 18334579032244541235
12596602 18 18413107286634953755
12616971 3 17561074800842492565
12617007 42 17386018243143618950
13533116 47 18412265004086666515
14022347 108 16298391245068005994
14170010 4 18413106157037345354
14528608 73 15841553015718245161
15420108 30 17391364279147172476
17844677 252 18201162066400135241
18222031 100 17168147810280096549
20157964 124 18272087210262702995
20554085 129 17897462803118466124
21304303 94 13623813761874782136
21344244 78 17774429483241436010
22149856 69 14764360366428114495
22956985 138 15839325241476770319
23559900 14 17749399169111006442
239999 70 17676493834454743126
29717793 49 18187090525219906239
3004659 81 16443070495588719877
3411729 13 16444204186498088396
495365 180 18341613750182614858
542803 24 17060341829886711537
8272917 22 18202283619710214826
8988823 20 18272369763038867031
9971528 1 18040155119176525269
9999458 23 18343300366786660718

> <PUBCHEM_SHAPE_MULTIPOLES>
440.83
15.51
1.97
1.82
31.93
0.58
-0.74
-0.71
-1.62
-2.51
0.81
-3.52
0.59
1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.933

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$