161748
  -OEChem-05052418583D

 50 52  0     0  0  0  0  0  0999 V2000
   -2.3073    2.0910   -0.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    0.1227   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -2.4667   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -1.9355   -1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    3.2108    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -3.5275    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -3.2498    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -3.1402   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.8093    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -2.5105    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.5444    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -0.5034   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    0.8405   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.7588    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -1.6672   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.4347    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.5448   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.4890    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    0.8447   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.9360   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.1674   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    2.6682    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.7737    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    3.3407    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317    2.3339   -2.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    0.5390    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -3.0268    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -4.6011    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -3.6239    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -3.8465   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -2.4585   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -4.0371   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -3.2850    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -1.8516    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.3990    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462   -0.7971   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    0.7019   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    1.4928   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.9601    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.0013   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    3.2962    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    4.2966    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540   -3.2874    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    4.0604    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    2.1558   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    3.3815   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    1.7035   -2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4239   -0.2425    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428    0.7217   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    1.4671    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161748

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.06
12 0.06
13 0.14
14 -0.15
15 0.45
17 -0.14
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.08
23 -0.15
24 -0.15
25 0.28
26 0.28
3 -0.53
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.45
44 0.45
5 -0.53
7 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 16 17 20 22 23 24 rings
6 9 11 14 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000277D400000001

> <PUBCHEM_MMFF94_ENERGY>
106.4508

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18337389344583060880
10693767 8 18129079226613403575
10967382 1 18410012100603367346
1100329 8 17834677093493102841
11112241 14 17129560591948974384
11370993 70 18122901194934692482
12035759 4 17978508637506994097
12156800 1 13848936387986544114
12539773 59 16765051239789979976
12553582 1 18270141075024489368
12788726 201 18270690749096926768
13122387 1 18194122906769558226
13140716 1 18336831986597593907
13402501 40 18338517555529792798
14114211 68 17752518419307003406
14178342 30 17907570334180739826
14251757 17 18263353698977148796
14790565 3 18194690254991296737
14931854 50 18337398119506702390
17093844 170 17832983119647021458
19591789 44 18408603626561536185
19930381 70 18412263968978501090
20642791 13 18129665175926517320
20905425 154 18337110171940630694
21285901 2 18044644537159475285
21857420 4 13207720903181873540
22182313 1 18115301323741292827
23558518 356 17982182119373525520
23559900 14 18339641269356914688
23566358 2 18265608792993528188
238 59 18123438778526603006
27425 322 16589148414530008709
2748010 2 17401209370370035986
3298306 158 18196370540243316470
350125 39 18191585247213575421
3680242 22 18262235500152591578
463206 1 18342171210782950526
552612 73 17825102607291579901
6443956 14 18412549820790338068
9709674 26 18266743665361631254

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
7.42
4.85
1.23
2.38
1.12
-0.29
0.32
-2.22
-1.6
1.34
-0.07
-0.47
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.264

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$