4748
 OpenBabel05082101303D

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.4694    5.1766   -0.7171 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5318   -0.3282    2.3316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -0.6631    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.1653   -2.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -0.8711    0.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0178   -0.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.5516   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.6611   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.6836   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    0.5333   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    0.3938   -1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -0.4423   -2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -0.9928    1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.0620   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473   -0.1844    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    1.2136   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -1.1977   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.1889    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.4611    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801    2.4794   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -2.1793   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3785    2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -2.6646    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    3.6591    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -3.3715   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    3.6084    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -3.6158    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -2.2273   -2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -1.9566   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    0.3648   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    1.7141   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -1.4058    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -2.7390   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    1.1265    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    0.9918    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.4081   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.4772   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -1.4784   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -0.4714   -3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -0.6673    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -2.0475    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    1.0440   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.5028   -2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9495    0.8958    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2043   -0.3563    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    2.6117   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -2.0699   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    2.3590    3.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -2.8738    2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9593   -0.1551    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -4.1047   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    4.5141    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -4.5409    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 50  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  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 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4748

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
61
105
65
25
42
9
100
38
97
21
108
112
35
72
66
45
98
24
49
30
91
103
80
54
67
85
19
37
59
39
87
22
17
50
88
14
83
71
111
7
51
93
41
110
20
104
76
107
47
84
99
69
90
32
102
52
8
96
56
13
57
63
73
62
101
33
68
64
74
60
31
53
29
40
27
5
16
78
86
6
43
46
81
44
106
94
2
4
48
28
109
79
82
26
23
36
92
55
15
10
11
58
70
95
12
75
77
18
34
89

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.27
11 0.27
13 0.27
14 0.37
15 0.28
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.2
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
3 -0.68
4 -0.81
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.4
51 0.15
52 0.15
53 0.15
6 -0.57
7 0.27
8 0.27
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 cation
1 5 cation
1 6 cation
6 16 18 20 22 24 26 rings
6 17 19 21 23 25 27 rings
6 2 6 16 17 18 19 rings
6 4 5 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
0000128C0000003D

>  <PUBCHEM_MMFF94_ENERGY>
86.1624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.704

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18130500950465545448
11244481 83 18409440418891691118
11421498 54 18263099772411285484
12156800 1 15806145141962826673
12160290 23 17409086894668599772
12788726 201 17545859561083898326
128993 33 16843046587639361245
13135754 10 17547865053166606782
133893 2 18128232653476391085
13533116 47 18261681458678675523
13583140 156 18335138722159393461
13965767 371 17346310527125198505
14400156 147 17168141200732183130
14713325 29 16609134461328558860
17921350 177 18124622828471023809
24893989 43 15173997626264085344
24941158 1 18335413621150868105
2818148 4 15864909799424442435
35225 105 16749838920783149288
3797600 57 17124217068048030375
5080951 261 8278687563735901972
513202 73 17483404019451497966
550186 83 17260805746949936937
6086070 43 18340208484687121093
6442390 28 17687759649635884944
6786 2 17760381280660291292
6823239 73 16515689957164161099
7097593 13 18272080617398473255
7288768 16 17335616896056019841

>  <PUBCHEM_SHAPE_MULTIPOLES>
540.55
7.95
5.12
2.74
13.72
5.75
0.14
-6.43
-3.6
-7
-0.65
1
-0.17
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1125.087

>  <PUBCHEM_SHAPE_VOLUME>
308.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
