72703539
  -OEChem-04252420463D

 42 43  0     0  0  0  0  0  0999 V2000
    2.6128   -4.1963    1.3099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -0.0376   -1.9684 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.3031   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -2.1961   -1.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -2.0578    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.4341    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -0.3414   -1.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    1.9627   -0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.8044   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.0245   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.3465    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    3.5812   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.1096   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -0.4521    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    4.7430    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -2.5862    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -1.7573    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -1.0329   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.1908   -2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    0.7556   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.1490    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.8246    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    2.0687    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    2.5895    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -1.1519    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    2.5637    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.0431    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    3.8720   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    3.3405   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797    0.6217   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -2.8022   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.1787    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    4.4874    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    5.0221    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    5.6171    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -2.1157    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -0.6986   -3.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    0.8014   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.3977    2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    2.6141    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    3.5574    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.9306    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 42  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72703539

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.08
11 0.28
13 -0.15
14 -0.15
16 0.18
17 -0.15
18 0.57
19 0.29
2 -0.33
20 0.41
21 0.09
22 -0.15
23 -0.15
24 0.16
25 0.63
3 -0.36
30 0.37
31 0.15
32 0.15
36 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.5
5 -0.65
6 -0.57
7 -0.55
8 -0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 15 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
3 5 6 25 anion
6 8 20 21 22 23 24 rings
6 9 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04555E3300000002

> <PUBCHEM_MMFF94_ENERGY>
74.0884

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18115323257474427466
11578080 2 17748829605235270477
11582403 64 15585051297953682012
12156800 1 16028781424428884004
12403259 327 18046089076416315001
12633257 1 18121234081756181843
128993 33 16486428576640794883
13583140 156 18334851719042931431
13965767 371 17340969984569342336
14787075 74 17694226972946557743
14955137 171 18410859841949774342
192875 21 18125987292034933957
19930381 70 18334858376289667617
23559900 14 17894630383090278021
238918 7 16469532115090466912
35225 105 17393058643587071132
3797600 57 17987817326338656288
392239 28 17978809113461318146
469060 322 17396124103205749901
7097593 13 18263934232600597914
7288768 16 17763466518730488128

> <PUBCHEM_SHAPE_MULTIPOLES>
486.77
7.23
4.89
2.1
0.16
4.08
0.71
-2.79
-2.31
-4.81
-1.81
1.83
-0.61
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.478

> <PUBCHEM_SHAPE_VOLUME>
281.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$