3440
  -OEChem-04232408223D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.5979    2.9547    0.0275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.2607    0.0070 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    0.0886   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.9877    0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    1.5312    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -3.3535    0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -2.6916   -0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.0029    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    0.2647   -1.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.0623    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.2221    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.1037    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -1.0238    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.1702    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    1.3084    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    1.3883    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.8225    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -2.4205    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    1.1107    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    0.5011    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -0.1077   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -1.9298    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    1.7744    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    1.7920   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -0.9114    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    2.2342    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981    1.6821    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -0.5885   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364    1.1329   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    0.5049    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -0.6886   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -4.2366    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3440

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.1
11 -0.01
12 0.09
13 -0.15
14 0.55
15 -0.15
16 0.18
17 -0.04
18 0.63
19 -0.15
2 1.45
20 -0.15
21 -0.01
22 0.15
25 0.4
26 0.15
27 0.15
28 0.42
29 0.42
3 -0.28
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 -0.87
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
3 6 7 18 anion
5 3 17 19 20 21 rings
6 10 11 12 13 15 16 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>
2

> <PUBCHEM_CONFORMER_ID>
00000D7000000001

> <PUBCHEM_MMFF94_ENERGY>
44.6593

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.897

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834115629789003915
11578080 2 17097482091037111727
12236239 1 17531245076208878784
12390115 104 18199763452648907873
12592029 89 18335422340087700330
12916748 109 18411421717686728424
13052359 8 18261672696191270979
13140716 1 18121503719581498065
13533116 47 17988925527592925406
13544592 145 18272098180226342630
13583140 156 16877947160836591480
13862211 1 18338232768964628299
15042514 8 18263931118870803083
15099037 51 18410293640104703708
15196674 1 18339081484477327226
19784866 170 18335988580165346625
200 152 16702303464123313052
20510252 161 18343866597636316480
20645477 56 18340485664290522704
20645477 70 16917078724804989356
21279426 13 18269561541991367782
21521239 73 17917983979815249494
21859007 373 17896854648233574148
22182313 1 18267328528080499839
22224240 67 18411705404961688283
23366157 5 17825955814443141154
23402539 116 18342734143624905429
23536379 177 16056885723170790200
23559900 14 18271245040823832856
25147074 1 18127683826050665305
266924 87 18265606585734246581
283562 15 18412824660264460601
2916195 48 18060129964467914584
3004659 81 18335989675988590598
34934 24 18341891832615254797
351380 180 18202562895495098748
3759504 43 17967533510028466539
38695281 34 17988926643572428983
474229 33 18410011052620674067
5104073 3 18266182738052691219
5385378 56 18266747891356178371
5486654 2 18409732876384464671
57003041 33 18335412461678691557
58051976 378 18411418392965095693
59755656 215 18411703140669917246
6138700 20 18268717113204462582
9709674 26 18272376412471356158
9981440 41 18261395507760363619

> <PUBCHEM_SHAPE_MULTIPOLES>
398.58
12.09
2.68
0.87
10.33
1.44
0.17
-4.13
0.61
-1.71
-0.37
-0.06
-0.01
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.133

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$