68941123
  -OEChem-04192417503D

 38 40  0     1  0  0  0  0  0999 V2000
    4.9021    1.1308    1.1507 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.1266    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -3.1791   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    2.0389    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    0.0595   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454    1.8409   -0.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.1271    0.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.8063    0.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.8758    0.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3056   -1.8885   -0.7067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6268   -1.3766   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256   -0.6988   -0.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2311    0.3838   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.0855    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    1.0218   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.2336   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495    1.3414   -0.4703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4165    0.0913   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -1.3041    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.3266    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -1.3422    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.9903   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -2.1593   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -0.6392   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -1.4578    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    1.1790   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524   -0.0355   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    1.5956   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -3.4496    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    2.0038   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.8089    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    0.4185   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.4779   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -2.0376    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    2.8609    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    2.8930    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    3.0268   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675    1.8126   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68941123

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.46
10 0.28
12 0.28
13 0.23
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.56
20 0.23
28 0.15
29 0.4
3 -0.68
31 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 7 donor
3 5 6 16 cation
3 7 8 19 cation
5 2 9 10 11 12 rings
5 5 6 14 15 16 rings
7 7 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
041BF54300000001

> <PUBCHEM_MMFF94_ENERGY>
40.3293

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.936

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17977359949279652754
10366900 7 18202271520597457833
10906281 52 18114761394363886381
11132069 177 18113621166092690556
12403259 415 18341058475694194078
12596602 18 16950554537223316792
13140716 1 17902244626004775787
13214271 11 18335698360112754511
13583140 156 17169803744170477780
13631057 29 17273397594845849383
14289901 80 17845927442718693947
14341114 328 17676199213247784576
14787075 74 18059288885010999906
15219456 202 18340208496575114126
15375358 24 18334575728744784075
15788980 27 14779265310702236629
16945 1 17823422596030164797
17349148 13 14996291288169727808
17980427 23 17676489496732492572
19784866 170 18408886235034936560
204376 136 18272929457929512222
20645477 70 17844806992767005254
20693207 138 18048608027116551158
21079973 296 18260552225101419659
22224240 67 18271523220742859266
23227448 37 18124875918203495116
23402539 116 18113611326412584858
23557571 272 18261970582300829510
23559900 14 18116158774911647022
296302 2 18342457019534234053
34934 24 18261385633767660431
474229 33 18337669814848082478
5104073 3 18334860463427418050
633830 44 18201717315323863364
6442390 28 18411983585435193078
6913067 236 18041547100892028188
81228 2 17824276907653460109
9709674 26 18192998123385790999

> <PUBCHEM_SHAPE_MULTIPOLES>
377.91
10.83
2.44
1.05
6.33
0.59
-0.01
-5.83
-2.23
1.13
0.16
0.1
0.03
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.36

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$