34870
  -OEChem-09292110133D

 52 54  0     0  0  0  0  0  0999 V2000
    9.1751    0.7635   -0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   -0.4666    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    0.8649    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    0.2969    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    1.0977    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -1.2032    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -0.1165   -1.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.8717   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.9287   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -1.7589   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    0.2513    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.8693   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.2493    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    2.1281    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -2.0678    1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.8128   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    1.7720   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -3.1542   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941    0.2448    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    2.9526    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -3.4521    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    2.7719    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -3.9954    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.7968   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    0.2858   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    0.4332    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.3826   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.8420   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.4852   -2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -0.1894   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    1.8698    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -0.8241    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    0.3910    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.9523   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.7186   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.8364    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.4126    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    2.2989    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.6671    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.6368   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    1.9019   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    1.6465   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -3.5959   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956    0.4600    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -0.8484    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    3.7309    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -4.1039    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    3.4042   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -5.0727    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    0.5003   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.8904   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232    0.4334   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 52  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34870

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.65
10 -0.14
11 0.27
14 -0.15
15 -0.15
17 -0.15
18 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.06
25 0.66
3 -0.9
31 0.36
38 0.15
39 0.15
4 0.56
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.14
52 0.5
6 -0.14
7 0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 25 anion
5 12 13 16 19 24 hydrophobe
6 5 9 14 17 20 22 rings
6 6 10 15 18 21 23 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000883600000001

> <PUBCHEM_MMFF94_ENERGY>
54.7092

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14273742837326641536
11135926 11 17967806121147492946
11200772 48 18202001014608466212
11315181 36 16845573136653396480
12616971 3 16805329920524087868
12643181 29 18410572882320730912
12717326 25 18188788132423898954
15183329 4 18113610197685044346
15439362 3 18124035628915152519
16114785 44 15481576121277528643
17093844 174 18342455976479654008
18927931 339 18200039559464721862
21756936 100 18411141316541467337
220451 1 17821445764824106576
23081809 10 18041000696286877772
23523788 1 17534948214249915763
23559900 14 17561070419701843056
249057 3 18409450288975035180
4015057 19 17346308340844673705
4073 2 18411981399734176176
44389302 135 18262225627700617538
44802255 64 17676759907931886559
484985 159 18337955717773227275
531348 171 17918272065189421814
559249 180 18408884044686050602
58260988 114 16806183179743213723
59755656 520 18335136479885809997
6669772 16 18269844112264321447
6691757 9 18341901778941737809
9981440 41 18060423508202519951

> <PUBCHEM_SHAPE_MULTIPOLES>
497.77
19.12
3.79
1.44
69.16
3.49
0.2
-11.69
2.25
-7.92
-1.1
-1.63
0.41
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.901

> <PUBCHEM_SHAPE_VOLUME>
278.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$