3899546
  -OEChem-04262400133D

 43 45  0     0  0  0  0  0  0999 V2000
    0.2755    2.0991   -1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -1.1692    1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -3.1931   -1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.3940   -0.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -2.1442    0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.0524   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -0.8577    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.8062   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    0.9564    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    1.3445   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -0.4181    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.8226    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    3.1121   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    1.4082    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    0.0868    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    3.5598   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    2.7090    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -3.2333   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -4.5236    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -0.1987   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    1.2016    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018    0.6450   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    2.0452    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -5.7338   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    1.7668    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.1035   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -1.8494    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -0.8578    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    3.7956   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -2.3178    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804    0.7634    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    4.5727   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    3.0585    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -4.6616    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -4.4234    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737   -1.0687   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154    1.4287    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    0.4288   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    2.9193    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -5.6264   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -6.6412    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -5.8665   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    2.4240    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3899546

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 0.47
11 0.47
12 0.51
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.57
19 0.06
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 -0.15
26 0.4
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
43 0.15
5 -0.54
6 0.11
7 0.12
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 15 20 21 22 23 25 rings
6 6 7 8 9 10 11 rings
6 8 9 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
19

> <PUBCHEM_CONFORMER_ID>
003B809A00000001

> <PUBCHEM_MMFF94_ENERGY>
91.7259

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18410563008307157336
10411042 1 17617379919185916810
1100329 8 17976257160359525643
11014199 57 17833272304369733106
11115154 58 17340659175530893135
11265709 11 17761491791256811402
11720765 8 16979253083630531423
12173636 292 18409442566364796132
12390115 104 18341346508416663488
12788726 201 18196349619326287991
13004483 165 17909252925683484982
13140716 1 17831023785562857163
13540713 4 17537452721713338769
13757389 114 18265070174309537206
138480 1 17329990196760952874
13955234 65 17906457628165530179
140371 6 18122061176451635262
14787075 74 18201147781181049169
14790565 3 18337676317286403724
15042514 8 18193283120378011731
15230672 131 18336552604541600278
16087824 20 18338233899454267367
18785283 64 17903635181405988098
21033648 29 18343014484862619336
21120745 212 17833279987892126700
21796203 349 16675024856007377746
23227448 37 18340766056788002508
23559900 14 17761205518964355971
283562 15 18341325665599408003
3298306 158 18124322605840662358
350125 39 18045784486205055344
3729539 64 17910412588882123614
376196 1 17898841358206693317
5104073 3 18260546693595279304
5265222 85 18263947466159871438
5385378 56 18123480367122594089
59755656 520 18410286987406058372
6442390 28 18410575046251154788
7364860 26 17690559689372280119
77188 2 17402329772592528783
7808743 9 18336826498394572592
9981440 41 18336827485809146737

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
9.48
5.97
1.02
11.13
10.54
-0.01
-10.85
-1.23
-4.53
0.83
0.13
-0.06
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.462

> <PUBCHEM_SHAPE_VOLUME>
263.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$