70041623
  -OEChem-04242417013D

 43 46  0     1  0  0  0  0  0999 V2000
    0.5128    1.0766   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    0.6703   -0.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.5637   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -1.2078   -0.7260 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2924   -2.5490   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -2.6895    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -1.4665    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640   -0.2328   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.0026   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.1159    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -1.3215    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211   -0.0060    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -0.0641    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.3841    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    2.0324   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    0.7354    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.3501    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    2.7245   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557    2.0446    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.2439    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -1.7382   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.2122    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    1.8245    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.1422   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -2.6186   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -3.3899   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -2.8407    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -3.5750   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -2.0859    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -0.8810    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -3.1758    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -1.9892    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -2.8363    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    2.5033   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059    0.2422    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    3.7798   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5606    2.6261    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    1.5226    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -2.0992   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -1.7687   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -2.4229    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    3.2373    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851    2.5416    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70041623

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
22
13
11
14
21
7
19
12
3
9
10
8
6
20
16
4
17
1
18
2
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.14
11 -0.18
12 -0.2
13 -0.14
14 0.18
15 -0.18
16 -0.11
17 0.17
18 -0.15
19 -0.15
2 0.33
20 -0.15
21 0.14
22 -0.15
23 0.16
3 -0.62
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.06
42 0.15
43 0.15
6 0.18
7 -0.18
8 -0.24
9 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 3 acceptor
5 2 7 8 11 12 rings
6 2 12 15 16 18 19 rings
6 3 13 17 20 22 23 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042CC01700000005

> <PUBCHEM_MMFF94_ENERGY>
54.9331

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18409156715439052866
10411042 1 17617940674263577615
10646746 165 18410857646503957364
10670039 82 18262528108106526732
1100329 8 16539333511230644640
11045977 3 18410294674875252484
11370993 144 18410857616217581644
11370993 70 18411696552411780417
11405975 8 18336260159342183186
11595378 159 16950838103089516476
12107183 9 18046053861953172754
12173636 292 18340477988946529614
12390115 104 18342472446872385353
12403259 415 18342466940787413910
12507560 40 18411702118641955682
12596602 18 16515693272467690793
12633257 1 18190448377363614594
12892183 10 18187365466850051426
13140716 1 18335699377994013051
13402501 40 18412543180718560281
14178342 30 18114471097709219379
14341114 176 18409173181773907544
14341114 328 17530682130339493360
14420673 8 18190743038317854170
14787075 74 18272359859593602437
14790565 3 17977107087486025532
15196674 1 18411418423203933386
15256400 18 18409168822360899188
17980427 23 18261115209889320885
1813 80 16515685546090252260
20510252 161 18341051903840479939
20775530 9 13626385708203090881
21033648 29 18201710790873226904
21065198 57 18410575072079104298
21065199 12 18410855503367991826
21279426 13 18125725591345993782
21756936 100 18199738297594757884
23227448 37 18342453759696241621
23559900 14 18198906911927114158
335352 9 18340767027745686030
350125 39 18339365270394402025
4214541 1 18410292510401762840
474 4 18200590272766088457
5104073 3 18408038511701953346
633830 44 18272080565832329830
7808743 9 18267017444121184816

> <PUBCHEM_SHAPE_MULTIPOLES>
457.5
10.62
3.15
0.94
4.84
0.1
0.02
-4.59
-1.93
-1.51
-0.03
0
0.05
1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.301

> <PUBCHEM_SHAPE_VOLUME>
244.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$