3563955
  -OEChem-04182402003D

 34 36  0     0  0  0  0  0  0999 V2000
    5.7405   -1.8629   -0.5367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4788    1.1625    0.5760 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    1.0208    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -1.2316    1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    2.8493    0.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    3.1472    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    0.9816   -3.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    0.7634    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    1.7915    1.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    1.6035    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    2.0514    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.3612    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.5561    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    1.2707   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -2.4135    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -0.6626   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.7864   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -1.8886   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -1.3683    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.4583   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.8611   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -3.3528    1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    0.2450   -2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    1.0895    2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.7237    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -0.9868    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    2.2960   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -3.7456   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -2.1601   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -2.3947    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    0.8669   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -3.5659    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -2.9233    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -4.2915    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 23  3  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3563955

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
65
63
23
17
67
60
42
68
5
25
9
69
59
27
49
7
35
70
48
36
58
21
40
12
46
28
10
4
64
19
50
47
44
53
38
14
15
39
62
16
20
55
24
52
3
8
34
2
32
11
66
43
54
45
51
37
33
41
22
26
13
29
56
71
61
6
57
30
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.43
11 0.3
12 0.41
13 -0.15
14 -0.15
15 0.17
16 0.07
17 -0.15
18 -0.15
19 -0.15
2 -0.33
20 -0.15
21 0.18
22 0.14
23 0.48
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
4 -0.62
5 -0.34
6 -0.34
7 -0.56
8 0.05
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 7 acceptor
5 3 5 6 10 11 rings
6 4 12 15 16 17 18 rings
6 8 13 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
003661B300000001

> <PUBCHEM_MMFF94_ENERGY>
41.7415

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 11658094744126829780
12553582 1 18339918225942913096
12788726 201 18199183975845603712
15664445 248 16522142106297302599
16752209 62 18198042703950010953
17809404 112 17984677147205772450
20291156 8 18270969071303715992
20775438 99 16834832192040272727
21315764 21 17389354079327256726
21634736 98 18337964479933103280
21860390 5 8900974315717277295
23559900 14 18413109472778932944
23728640 28 17775570818944027023
238 59 17116596374372521463
3027735 51 17488734563222378919
3411729 13 17194627164857045457
484985 159 18411141294608201318
6138700 20 18270403776662121867
6287921 2 17318182975160962357
6438718 38 17774453689033348953
70251023 43 17909820277983958471
9953998 17 18129934578314376154

> <PUBCHEM_SHAPE_MULTIPOLES>
453.26
8.26
3.59
1.95
12.82
0.64
1.22
2.8
1.98
-1.55
-1.41
-2.61
0.18
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.02

> <PUBCHEM_SHAPE_VOLUME>
257

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$