146152989
  -OEChem-06142410173D

 48 50  0     1  0  0  0  0  0999 V2000
    0.1563    4.3541    0.7876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.1204   -1.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206    1.9897   -0.4885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -2.8113   -1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.0523   -0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.2081   -2.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.7631    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -1.0867   -0.2124 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3726   -1.3775    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -1.5305    1.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.7855    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -1.4845   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -3.3824   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -2.3782    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -1.1233    1.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -2.3724   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -1.2072    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225   -1.7168    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527    0.6952    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -2.4779   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    1.4341   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    1.5579   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.4239    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    2.8906   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    3.4555    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    3.3388    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    4.0814   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.9065   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -2.4481   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -4.1087   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -3.9565    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -3.2237    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -2.2138    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.2555    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -0.9598    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -2.1433   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.8201   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.3995    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -2.1376    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -0.7623    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.3013    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    0.9773    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152    1.0294    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320    1.1493   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    1.1417   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    2.3245    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    4.2407    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    5.1377   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  3  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152989

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
32
29
26
68
14
31
53
51
22
73
64
28
18
81
37
43
48
9
75
56
57
38
59
27
80
77
49
20
65
24
69
62
30
16
23
58
47
12
60
33
11
7
74
78
54
6
36
55
61
10
21
39
67
25
63
79
71
17
50
52
19
76
46
34
4
41
35
40
66
15
5
72
44
70
13
3
45
42
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.12
10 -0.21
11 0.23
12 0.09
13 0.3
14 0.3
16 0.36
17 0.36
18 0.06
19 0.09
2 1.5
20 0.57
21 0.2
22 -0.02
23 -0.15
24 -0.2
25 -0.15
26 0.16
27 -0.18
3 -0.08
4 -0.57
46 0.15
47 0.15
48 0.18
5 -0.65
6 -0.65
7 -0.66
8 -0.85
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 27 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 3 22 23 25 26 rings
7 7 8 13 14 15 16 17 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>
08B61E1D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.6874

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18122328104294934561
11221954 11 17617942873560048594
12422481 6 18191278582042054264
12925494 130 18337952273932038385
12978246 48 18338507664062114785
13122387 1 18339642235434256617
13402501 40 18337393849955801092
14040221 178 16765006370768494249
14251757 17 18342181093592304305
14466204 15 18409727361656993138
15082195 135 18197757957199991767
17921350 177 18131066000409600620
20567600 299 18269265786090232973
20764821 26 18410004451082471077
21864079 5 18339631326317402215
23227448 37 18126005116044249935
23559900 14 17977382729580760511
25265897 201 17123993820095582271
325973 47 18052816945117412281
46194498 28 18060149772440280991
463206 1 17980206283439778985
5081480 168 17415301458536718247
5776283 40 18048617094336299524
5895379 119 18131066090946863338
6433294 58 18121212087076496453

> <PUBCHEM_SHAPE_MULTIPOLES>
527.68
9.99
5.94
1.54
10.78
4.37
-0.02
3.18
1.61
0.69
-0.74
-1.07
-0.4
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1048.095

> <PUBCHEM_SHAPE_VOLUME>
311.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
