122280
  -OEChem-04252409413D

 37 39  0     1  0  0  0  0  0999 V2000
    4.7895    1.4610    0.1225 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.7529    1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -2.7708   -1.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -3.7215    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    0.3400    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.0245   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    2.1544   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239    0.5779   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535   -1.3836    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    2.4055    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.0462    0.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.8673    0.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.1786   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729    0.8115    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.8745   -0.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0291   -1.1371    0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6427   -2.5742   -0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2828   -1.5329    0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2213   -0.5909   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.1324    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    1.3128   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    1.4373   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    1.8694   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -0.5454    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.1750   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -1.7779    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -2.9071   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.9882    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831   -0.0398   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -1.1570   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.4164   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -4.1183    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    1.5454   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.8128    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    1.0476    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    2.9247   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268    1.0263   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 23  2  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 24  2  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122280

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.7
11 0.05
12 -0.49
13 -0.57
14 -0.49
15 0.28
16 0.54
17 0.28
18 0.28
19 0.28
2 -0.56
20 -0.09
21 0.04
22 0.14
23 0.72
24 0.69
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.37
35 0.37
36 0.5
37 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 12 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 13 21 cation
4 1 7 8 10 anion
5 11 13 20 21 22 rings
5 2 15 16 17 18 rings
6 12 14 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001DDA800000005

> <PUBCHEM_MMFF94_ENERGY>
18.7228

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.482

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260544558447977559
10498660 4 18411983524999630728
10906281 52 18262535757564054041
11488393 25 17843984558460267094
11578080 2 16589411004704207493
12403259 118 18335688408805418160
12788726 201 17393055349743028042
12925494 130 18339920390618207649
13583140 156 17243271869502960178
14341114 328 17385441042451773048
14528608 73 18413103948564487420
1454969 45 18340767156600141895
14787075 74 18342174509539210723
14790565 3 18411985801058224960
15196674 1 18408604725577291712
15961568 22 18113340790839131044
17980427 23 17894358782428185917
19591789 44 18195809797945484641
21065198 57 18121497947583509771
22620623 9 16843876680179445566
23227448 37 18199464557685244940
23559900 14 18050844416714249595
4325135 7 18334013908546882469
474 4 18041003938285637612
474229 33 18409450331586656251
5104073 3 18262239902615012753
6442390 28 18411418436326614866
67856867 119 18262794047843590498
7808743 9 18195521713578660088
9709674 26 17909829830518284295
9981440 41 18333452057894541266

> <PUBCHEM_SHAPE_MULTIPOLES>
425.01
11.27
3.49
0.89
3.21
1.01
0.05
-7.46
-0.85
0.87
0.46
0.51
0.08
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.411

> <PUBCHEM_SHAPE_VOLUME>
239.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$