22394458
  -OEChem-05072413163D

 63 67  0     0  0  0  0  0  0999 V2000
   -4.9169    3.3365   -2.6485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    2.4742   -0.9437 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.1226    3.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    4.0356    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -2.1534   -2.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2187   -0.2685   -2.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.7708   -0.3273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -2.2172    1.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -0.0978    1.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    3.3181    1.9409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -2.5974    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -1.5129    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -3.9320    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -1.4606    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -3.7988   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -2.6921   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2330   -4.0513   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511   -1.6084   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.4855    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028   -1.2046    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.1344    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.9729    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -1.3080   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.9592    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    0.7724    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -1.5929   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    2.0347    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   -0.6951   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.4689   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.8827    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183    3.1700    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341   -0.9822   -2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    3.6059   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    4.9054   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    4.9732   -1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    3.7227   -1.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.7179    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.7173    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394   -0.5295    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -4.6812    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -4.3061    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -1.1042   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -0.7026    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -4.7914   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -3.5848   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -2.4311   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -2.4487    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8050   -3.9599   -3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429   -4.7792   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -4.4699   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750   -1.6912   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289   -0.5984   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089   -1.6935   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -2.9165   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.5630    3.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    1.3635    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    1.6839    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -2.5076   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.1671   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    0.9678    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    5.7747   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.3383   -3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    5.8961   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 62  1  0  0  0  0
  6 32  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 29  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22394458

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
94
89
8
72
28
78
68
63
98
101
77
86
100
97
62
81
37
103
11
85
10
18
66
17
21
55
70
48
91
45
30
26
65
38
36
93
75
43
73
12
1
46
50
25
42
2
71
69
32
6
7
90
22
14
57
9
59
87
76
64
27
67
34
61
102
58
31
92
79
16
51
15
56
74
40
54
82
29
35
60
19
80
41
39
53
47
33
96
88
44
99
52
49
5
83
4
23
84
95
20
3
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.12
10 -0.41
11 0.3
14 0.27
15 0.27
16 0.27
19 0.71
2 -0.08
20 -0.24
21 -0.15
22 -0.15
24 0.44
25 -0.15
26 -0.15
27 0.11
28 0.09
29 -0.15
3 -0.57
30 -0.15
31 0.14
32 0.63
33 0.04
34 -0.15
35 -0.15
36 0.16
4 -0.02
47 0.37
5 -0.65
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.5
63 0.15
7 -0.81
8 -0.73
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
1 9 cation
3 16 17 18 hydrophobe
3 5 6 32 anion
5 2 33 34 35 36 rings
5 4 10 27 30 31 rings
5 9 20 21 22 23 rings
6 21 23 25 26 28 29 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
0155B65A0000000D

> <PUBCHEM_MMFF94_ENERGY>
56.0122

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.196

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 234 18410847793780812069
11410812 94 18408043992834525486
11477941 20 18192457310210408284
11513181 2 17838047470652937903
11621639 254 17825137967245482228
12788726 201 18188194451926271819
12977781 61 17843943885599885674
13165053 182 17024898049899420140
13690498 29 18411143523843219703
13761468 95 18124051043674123403
14114211 80 17911521996299165641
14289585 56 18343015635818844087
15264996 19 18189605069874430269
16993438 75 18270962336610529487
18603816 31 14688080385356080054
20764821 26 17828722281015853825
20775438 99 17911479217522570517
21033650 10 17968388896332167082
21304303 282 17604159151149847224
21304303 94 17907847406119834329
21860390 5 17759504965492316203
24893989 43 17408747386531785893
354706 132 18186793661396973644
4066623 53 18191007087973512652
437795 70 18411410740008626903
46194498 28 17761491791473161123
5080951 261 18268444442789143162
5081480 168 18122639502662042283
58260988 114 12894506569594691548

> <PUBCHEM_SHAPE_MULTIPOLES>
703.18
13.2
7.3
2.88
12.8
5.91
-0.39
-7.31
-15.35
-13.81
-1.5
1.24
-0.68
2.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1510.111

> <PUBCHEM_SHAPE_VOLUME>
393

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$