42890
  -OEChem-08092309053D

 63 67  0     1  0  0  0  0  0999 V2000
    2.1882    0.6054    0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    0.4846   -0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -4.0880    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404    2.8472    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.5131   -0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -2.9941    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -3.9005   -1.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    2.5840   -0.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997   -1.7865    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.5908    0.3694 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.6442   -0.3599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7548   -3.1168    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4337   -1.7606    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -3.0861    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.6918   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -1.8524    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687    1.0127   -0.7675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7715    3.1398    0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3106    2.5399   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    2.4978    0.9291 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9473    0.9691    0.9484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6402    0.4192   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -3.5879   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.8632    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    0.3956   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193   -0.7442    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    0.2650    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -3.6561   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    1.5823   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -0.7845    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    1.5438   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    0.4016    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769    2.6617   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.3771    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531    2.6330   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0497    1.4931    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -0.7692   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -1.7923   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -1.5264    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -3.1261    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -3.9928    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    0.6605   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    2.9339    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    2.9378   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    2.8320   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    2.8551    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    0.6787    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -4.9237    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.8181    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    0.4303    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    0.6028    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    4.9919    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    4.8220   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -2.6538   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -4.1332   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -4.2593   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    3.8047    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    1.2498   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -2.8201    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.5625   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615   -0.4995    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605    3.5006   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214    1.4735    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 48  1  0  0  0  0
  4 20  1  0  0  0  0
  4 57  1  0  0  0  0
  5 22  1  0  0  0  0
  5 58  1  0  0  0  0
  6 24  1  0  0  0  0
  6 59  1  0  0  0  0
  7 23  2  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 18  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42890

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
9
17
5
16
6
8
20
1
4
11
14
10
18
19
13
12
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.99
11 0.42
12 0.34
14 0.14
15 -0.14
16 -0.14
17 0.56
18 0.27
2 -0.56
20 0.28
21 0.28
22 0.08
23 0.45
24 0.08
25 0.09
26 0.09
28 0.06
29 0.4
3 -0.68
30 0.4
31 0.09
32 0.09
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.68
48 0.4
5 -0.53
52 0.36
53 0.36
57 0.4
58 0.45
59 0.45
6 -0.53
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 11 12 13 14 15 16 rings
6 15 16 22 24 25 26 rings
6 2 17 18 19 20 21 rings
6 25 26 29 30 31 32 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
54

> <PUBCHEM_CONFORMER_ID>
0000A78A00000002

> <PUBCHEM_MMFF94_ENERGY>
106.5714

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113341929406293273
10050765 1 18409448068856764355
10190206 1 18055618758078696158
10411042 1 17689714160810392994
10835480 77 18263637373943024893
1100329 8 17474671646226274888
11513181 2 18342177748424944895
12107183 9 18261097579280744296
12422481 6 18113898286093914728
12741549 16 17340390546426986890
12925494 130 18408598167447600353
131258 43 17342110208730889390
13140716 1 18335698403447860916
13540713 4 18336565853666486243
13692114 37 18410851105316719111
13757389 114 17689732169464944364
14068700 686 18267029538743867475
14294032 229 18128252483483275622
14790565 3 18193557989457442800
15064986 96 18270953545904997682
15320467 1 18408884018764448325
15840311 113 18195819462624792137
16112460 7 18123481471129766361
17913733 40 18343587347520743211
17980427 23 17822572840518072486
20554085 129 17917134070855101506
20715895 44 18411417319513720976
21033648 29 18128241471772795760
21133410 32 16524476068546340410
21859007 373 17024856062552315429
22149856 69 18118429301658293665
22182313 1 17677327200424032061
23559900 14 18267305335425321871
244849 19 17823723913492449107
3298306 158 18412831304378121518
3411729 13 18408884001420055171
350125 39 18334012804962112648
376196 1 18410855507658223658
38695281 34 18272650164432405742
4093350 32 17703512069623154847
4340502 62 18408885109658806397
5104073 3 18188497853011800481
5109719 28 18410302423270613601
5219985 13 18267867362145462404
5265222 85 18121229924803384996
59755656 215 18335143042543013052
6036956 94 17613717441658561981
9896288 288 17899979627994110122
9981440 41 18262240035685392619

> <PUBCHEM_SHAPE_MULTIPOLES>
683.06
14.84
5.52
1.19
10.49
1.74
-0.24
-14.26
2.67
-6.32
-0.78
-0.79
0.79
2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1518.045

> <PUBCHEM_SHAPE_VOLUME>
357.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
