16807913
  -OEChem-04242423513D

 43 44  0     1  0  0  0  0  0999 V2000
    3.1498    1.1545   -1.2797 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102    1.7072    1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.9631   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    2.1940    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -0.0263   -0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -0.1365    1.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.1160   -1.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.6916   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    0.2034   -0.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.4377   -2.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.4723    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -1.7008    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    0.9034    0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4121   -3.0274    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -4.2515    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726    1.1918    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.9055   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -0.4047   -1.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    0.3718   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    1.4958   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.0468    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -0.1666    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837   -0.4056    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -0.4125    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5689   -0.1775   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.5721    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.5020    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.6887   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901   -1.6586    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    1.6792    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -3.0823    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -3.0560    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -5.1667    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -4.2766   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   -4.2495    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -0.7000   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -0.0697   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    1.8725    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -1.9861   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.6609   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435   -0.5565    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194   -0.5694    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2295   -0.0922   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  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
 14 15  1  0  0  0  0
 14 31  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16807913

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.37
10 -0.9
13 0.29
16 0.66
17 0.64
18 0.2
19 0.12
2 -0.65
20 0.77
21 0.71
22 0.05
23 -0.15
24 -0.15
25 -0.01
3 -0.57
36 0.4
37 0.37
38 0.5
39 0.4
4 -0.57
40 0.4
41 0.15
42 0.15
43 0.15
5 -0.28
6 -0.57
7 -0.55
8 -0.66
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
3 2 3 16 anion
5 1 11 12 13 14 hydrophobe
5 5 22 23 24 25 rings
6 7 8 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
18

> <PUBCHEM_CONFORMER_ID>
010077E900000001

> <PUBCHEM_MMFF94_ENERGY>
57.6875

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.258

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17988362688422378737
11796584 16 17240484732386061529
12596602 18 17845936341643180642
12892183 10 18410009901559175140
13073987 5 18410579453415348889
13533116 47 18411420579108997010
13583140 156 18341330114747417155
13685833 64 16153429476131107441
14251764 30 17909558264031736350
14429115 67 18334862671140977195
14863182 85 18187369835670275534
15183329 4 15502377812081179591
15419008 42 17387951120102873535
17492 89 18192710051581556018
1813 80 15864075355687167583
18335252 114 10447655651619545779
19141452 34 16298669498813989625
1979834 28 18261108587113033874
20397935 70 18186526496728760843
20567600 75 18041274388281603959
20612939 158 8790881882949158775
21033648 29 14979958017559546211
21267235 1 13912323517286217533
21279426 13 17896032149295162229
21623969 137 17967811660684379938
21641784 216 8574448542481758263
23559900 14 17676501569732703869
239999 70 17530686511427441090
2838139 119 13326857707930238801
3004659 81 16732708259208245044
345986 75 17916863517595102800
4072396 5 18060423487122802237
4325135 7 15719393967116616484
4340502 62 18260548960989480848
5104073 3 18270691848751154945
59755656 520 16917067780368658221
86090 222 17749117651438331674

> <PUBCHEM_SHAPE_MULTIPOLES>
469.07
15.47
2.69
1.69
14.44
3.5
-0.46
2.48
6.21
-6.07
0.3
0.13
0.01
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.508

> <PUBCHEM_SHAPE_VOLUME>
269.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$