122056
  -OEChem-04192422593D

 35 36  0     1  0  0  0  0  0999 V2000
    2.8868    3.0017    1.5021 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -2.0920    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    2.2081   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    2.2318   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    1.9819   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    0.4574    0.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -0.8322   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.4456    0.4636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3397   -1.1693   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -0.6632   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.9785    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.7889    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -0.9752   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.2904    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    1.7013   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.0620    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.1470    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090   -1.2693   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    1.1842    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.2323   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.9945   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -0.7481   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -1.6901    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    0.5088    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -0.0351   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -2.3716    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.5896   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -2.9236    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -0.3466    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1371    0.3413   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.2884    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -2.2237   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -0.3960   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    3.0254   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    1.6551   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122056

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.66
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.17
20 -0.15
21 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.36
3 -0.65
30 0.36
31 0.15
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.57
5 -0.53
6 -0.99
7 0.14
8 0.33
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
6 16 17 18 19 20 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001DCC800000001

> <PUBCHEM_MMFF94_ENERGY>
59.3601

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.803

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410007715251977317
11595378 159 16950555554513211821
12363563 72 11455888104622029430
12403259 415 18261680268571444101
12596602 18 15864362375535332553
12769317 202 18340761555345180586
13402501 40 18410856555461451508
13878862 14 17681809853480205773
14466204 15 18339914906133783546
14787075 74 18410291415754762619
14848178 5 9007050254089201453
14848178 96 18336539434963432589
14931854 50 18272651199424909788
15209294 21 18114464483264365943
15210252 30 18335146436037545804
15238133 3 18336817620617290842
15295992 7 18409166636381002746
17868525 174 17682101189311580298
21033648 29 18260823791831658913
21475661 188 18410848875996421360
21652331 79 18410293588675865885
21864079 5 18339909511042962240
221357 26 18201721738612923460
22289505 5 18273500070352327740
23227448 37 18341328976697232103
23402655 69 18131635616711557222
23557571 272 17971477552858636794
23559900 14 18199182889129700290
26918003 58 11386633144380523310
2838139 119 18201146685636964325
4028521 119 18413389821772156507
474 4 18260267473017228583
5104073 3 17968095343649178554
633830 44 18409722937466801350
6442390 28 18187088342670073130
76465 3 10303821964474878614
7808743 9 18188493609193747236

> <PUBCHEM_SHAPE_MULTIPOLES>
415.65
11.32
3.16
1.16
2.8
1.7
-0.1
6.81
1.57
-0.58
-0.75
-0.07
0.18
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.022

> <PUBCHEM_SHAPE_VOLUME>
239.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$