71562087
  -OEChem-04262412433D

 48 49  0     1  0  0  0  0  0999 V2000
   -4.3036   -2.7246    0.1705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.4659    0.7060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332   -0.0705    0.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021   -1.1676   -0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    2.4031    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8225    0.2812   -1.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -2.1587   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    1.7007   -1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243    0.4795    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.0810    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    0.1190   -0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6926    0.0986   -0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3302    0.7481    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.0512    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.0474    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    1.2094    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5788    0.9482   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    1.1600    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -1.2133    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.1640    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.9818   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -0.5492   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    3.5371    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -0.8160    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -1.2832    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    0.2067   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270   -0.7570    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    0.6073   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    0.7753   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1850   -0.1083    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529    1.7294    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322    0.8835   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1253    1.0835   -2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7703    1.9284   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    2.0272    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -2.0986   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    1.0010    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505   -1.0136   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.7746   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.5260   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3650    0.8466   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    4.3980    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    3.4308    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    3.7621    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682   -2.0354    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0906   -1.1095    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    1.3531   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614    2.0775   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  2  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  9 29  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 37  1  0  0  0  0
 11 24  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71562087

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.55
11 -0.62
12 0.28
13 0.28
14 0.08
15 0.12
16 0.08
17 0.28
18 -0.15
19 0.18
2 -0.33
20 -0.15
21 0.57
22 0.29
23 0.28
24 0.41
25 -0.15
26 0.09
27 -0.15
28 0.16
29 0.63
3 -0.36
35 0.15
36 0.15
37 0.37
38 0.4
4 -0.68
41 0.4
45 0.15
46 0.15
47 0.15
48 0.5
5 -0.36
6 -0.68
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 11 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 29 anion
6 11 24 25 26 27 28 rings
6 14 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0443F36700000005

> <PUBCHEM_MMFF94_ENERGY>
96.167

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.123

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333734611029258050
10076449 9 17418373593473414993
10595046 47 18408324363767523762
10674148 151 12612754618431703645
11315181 36 18409453592199894955
11456790 92 11963395120257726415
11672396 167 18266455400786307578
12664476 115 17846494834296333304
12838862 33 18339066134670425771
13914758 101 16515684407966174893
14251764 18 18408044013913585944
14251764 46 17675924296079226235
14344974 52 17275097375898404208
14444916 359 8718826492282629809
1454969 45 18343581832819748919
15419008 47 17346598569713579888
15461852 350 17989204880460270407
16087824 20 18271523088960155073
1818759 1 9727638315166915980
20105231 36 11743833677703908693
21095086 128 14117799115405834543
23559900 14 18340201981616057305
24771293 8 18059582347969648577
335352 9 18412821396558333111
3633792 109 17458904830246477515
4017518 198 16630526250283656943
4073 2 18187654608881923714
4093350 32 14924214993754743889
4325135 7 18202002127105144886
45377200 153 14692274189050055623
54039377 194 17774995861338752583
5486654 2 18343584040222319339
57035037 87 17749103366835579557
6009941 240 17095246926054003779
6691757 9 18131360726347570611
67123 10 18113899368837201371

> <PUBCHEM_SHAPE_MULTIPOLES>
551.48
31.21
2.31
1.05
17.42
0.88
-0.07
6.32
-9.75
-1.73
0.53
0.02
0.25
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.757

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$