71721510
  -OEChem-05062401513D

 38 39  0     1  0  0  0  0  0999 V2000
    3.1081   -2.1650    0.3768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.7435    0.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    0.5054    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.3958    1.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.9170    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.8920   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.2594   -0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    0.8543   -0.5370 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6813    1.0059   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    0.0242   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241    1.7265    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    2.1725   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    0.3554   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.5935    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -1.6712   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -0.6588    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465   -2.9293   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080   -1.9210    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -3.0351   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.0411   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    1.5996   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    2.2761    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    0.9899    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    2.4337    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369    1.7765   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    2.7342   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    2.8751   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207   -0.4302    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -0.1030   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703    1.0959   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -3.7991   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -4.0094   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    0.3005   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    0.9046   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    2.0463   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    2.2226   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581    1.8466   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.5498   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721510

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.3
14 0.14
15 0.23
16 -0.01
17 -0.15
18 0.18
19 -0.15
2 1.45
20 0.36
21 0.28
3 -0.28
31 0.15
32 0.15
4 -0.65
5 -0.65
6 -0.2
7 -0.57
8 -0.58
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
4 9 11 12 13 hydrophobe
5 3 7 10 14 15 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0446622600000001

> <PUBCHEM_MMFF94_ENERGY>
35.4721

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18411709806728692361
10382601 240 17894629232402987266
10498660 4 18410008853750802293
10967382 1 18269829831329023059
10980938 120 18339919308227218339
11725454 13 16484406712412527442
12173636 292 18049719925798805836
12403260 363 18193823865582237823
12422481 6 17969480655733793384
12644460 14 18041280972218691914
12788726 201 17827631766712223363
12954195 1 18128262370302663182
13140716 1 18340764845422511635
13464514 151 18343591750157587886
13583140 156 16733532828720916835
14123255 52 18408886273631899460
14508225 48 17406560208411387766
14713325 29 17972332960199161466
14790565 3 18341621365048938832
16752209 62 18196362852062277251
16945 1 18124866021871137051
17134986 127 18409450310190772340
1741750 31 18340490061835633450
1813 80 17606382273662588962
18186145 218 18200873955492866313
20510252 161 17911236440496284163
20612939 158 18337954489179685958
20645476 183 18335421334653778998
20671657 1 18342452612845099427
21501502 16 18411693296774212183
21524375 3 18410288103992384739
2255824 54 18267022743741647299
2334 1 18341324565539336043
23402539 116 18271243932521823644
23419403 2 17332483953994991538
23559900 14 18046903784647418003
25 1 18342742901015554019
25147074 1 18339063965227170727
2748010 2 18341891887785379819
298252 57 18335987561867512650
3071541 158 18048314444721802575
350125 39 18411420630938917003
394222 165 18260547801501552354
458136 41 18269286689991435875
474 4 18336543820420356467
5283173 99 18124602144335761156
633830 44 17987246542744851109
7364860 26 18270115699798899015
7808743 9 18264770033400014124
81228 2 17692522734313729635
9999458 23 18115307761137867687

> <PUBCHEM_SHAPE_MULTIPOLES>
404.45
8.39
3.16
1.21
2.57
1.71
0.07
-6.11
-0.9
-1.36
-0.4
-0.42
-0.61
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.101

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$