2230620
  -OEChem-04252421113D

 36 38  0     0  0  0  0  0  0999 V2000
   -4.9390    0.8404    0.2358 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    3.1152    0.1751 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.9104   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -1.7979    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    0.0197    2.8084 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.3026    1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.4271    1.8107 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3470    0.5379   -0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.3791   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.3888   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -1.9959   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    0.0786    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.7553   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -3.1545   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    0.1379   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.8781   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    1.0534    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.7273   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    1.1126   -1.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    1.5704   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -0.8007    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    1.4080    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.1128   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    4.5312   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -3.3936   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -4.1654   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.2067   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -2.8190   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    1.4377    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    1.5155   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    2.3295   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    2.5534    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    2.6273   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    5.1180   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    5.0474    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    4.5166   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
2230620

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
23
26
32
10
5
18
2
30
31
6
8
28
9
3
13
29
17
25
22
20
4
11
15
19
24
14
16
34
7
12
33
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 0.09
11 0.09
12 0.13
13 -0.15
14 -0.15
15 -0.15
16 -0.11
17 -0.15
18 0.19
19 -0.15
2 -0.37
20 -0.15
21 0.7
22 0.73
23 0.23
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
4 -0.57
5 -0.52
6 -0.52
7 0.91
8 -0.62
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 24 hydrophobe
1 3 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 8 acceptor
5 1 8 18 21 22 rings
5 3 10 11 13 14 rings
6 9 12 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0022095C00000001

> <PUBCHEM_MMFF94_ENERGY>
55.6039

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412269423803024125
10670039 82 18337685156439681044
10764073 3 17045108933597633818
1100329 8 18050856812358650527
11059048 146 17625841365362294745
11595378 159 18259979379527563137
12156800 1 12084304084389351009
12553582 1 18411422821683324917
12596602 18 17531247326201926027
13122387 1 18339646637691540381
13140716 1 17905617949311806131
13402501 40 18129943498028188504
13583140 156 16733547255516349959
13965767 371 17969503706296010444
14081887 123 18269832030479054385
14341114 328 17676770975809257387
14466204 15 17617094703076368243
14739800 52 18194106637818888280
151778 21 17333957260500194833
15297060 5 18200049364384701408
20715895 44 17608350360753264429
21033648 29 17632297916936531019
21857420 4 15474745121663795655
22149856 69 18198629823045806529
22749437 52 18121210979169788277
23536364 44 17341281193836505350
23559900 14 18123751950673473391
350125 39 18267311936827050862
3524813 1 17917987312825532089
3797600 57 17533523332546178530
469060 322 18340223967685410697
474 4 17168994546245531950
5252454 2 17913789235976766273
7097593 13 17464240648232930267
7808743 9 18269273641748694240
9981440 41 18334863826619542731

> <PUBCHEM_SHAPE_MULTIPOLES>
468.17
9.26
4.2
1.52
4.03
3.01
-0.79
2.31
-0.12
2.45
0.49
-2.63
-0.01
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.516

> <PUBCHEM_SHAPE_VOLUME>
263.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$