71719216
  -OEChem-04192423443D

 48 49  0     1  0  0  0  0  0999 V2000
    3.7413    2.7832    1.0655 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.8671    0.3518 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -0.1801    0.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558   -0.0682    0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.0689   -0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   -2.2810   -0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    3.9612   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173   -3.4194   -0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612   -3.8450    1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.6500   -0.6674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    0.5627   -0.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -1.2414    0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805   -0.8274   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.2885    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.1865   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -0.1678   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734   -1.9438   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.6166   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.6428    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    2.0918    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    2.9639   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    3.0713   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -2.4315   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    1.0950    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.3560    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -1.6019    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175   -1.0176    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503   -0.7755   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -3.0336    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -1.8655    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.7204   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -0.1280   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468   -1.2886   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -2.8618   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.6608   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    3.1520    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    0.9329   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    0.5100   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    4.0717   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610    2.3506   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465   -2.7276   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -3.0038   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -2.8388    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -2.5682   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.8154    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225   -1.6161    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099   -1.1474   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -4.3877   -0.9386 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>
71719216

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0446593000000012

> <PUBCHEM_MMFF94_ENERGY>
96.7679

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.123

> <PUBCHEM_SHAPE_FINGERPRINT>
11393246 34 18341892982970119183
12422481 6 17775284971701289174
12645989 146 18268994348479207735
13540713 4 18340186558594868400
13782708 43 18343866623954232778
14117953 113 18412262840356683535
14856354 85 18410297977715750743
14950920 106 17632582690474382209
14955137 171 18131068195913848488
15021287 119 17489298690286943684
17492 89 18120658195878664763
18608769 82 18411418372323754210
18927931 339 18260554390007653449
21236236 1 18339079293917496732
23559900 14 18409158926952136081
350125 39 18412824690418967092
397830 11 18343291583963513312
4616759 239 17987224535253442488
484989 97 18341615902615026314
5104073 3 18201159935590065169
8863177 126 18411698794764432768

> <PUBCHEM_SHAPE_MULTIPOLES>
551.48
17.22
4.65
1.12
27.02
0.2
0.15
-14.98
1
-5.1
-0.31
-0.73
-0.07
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.391

> <PUBCHEM_SHAPE_VOLUME>
319

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$