25760717
  -OEChem-04252406453D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.1375    1.6495   -0.1008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    2.2564    0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -4.6511    1.0316 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5152   -2.8709    2.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -0.8837   -0.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -0.0945   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.0028    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.0759   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    0.5336   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -2.4778    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.4293   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    1.0230   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760   -0.3561   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.2903   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.5507   -2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    1.7028   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -1.0778   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.1715   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.6694   -2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -3.4325    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1434    0.9650   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -0.4074   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    0.1917   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.1932    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    2.8184    2.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    2.1740    3.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.6784    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -0.8917    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    1.1822   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.8256    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -2.6008   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2290   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    2.7741    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642   -2.1502   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    1.8402   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -1.4319   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    1.4719   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326   -0.9648   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    0.1005   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.1559    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980    2.7591    1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    3.8616    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    2.6852    3.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.1329    3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25760717

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
11
82
25
87
93
40
73
69
35
26
8
66
83
75
101
43
20
36
42
72
68
99
90
60
48
55
67
52
58
37
47
51
28
80
84
91
70
22
94
92
81
77
19
104
86
7
62
63
89
85
38
74
78
29
59
53
14
98
102
27
33
103
44
17
30
39
71
12
65
21
49
76
10
45
57
4
79
6
88
46
95
31
34
54
64
50
18
96
61
15
56
100
16
23
32
97
3
24
5
2
9
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.11
11 0.03
12 0.04
13 0.23
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.91
21 -0.15
22 -0.15
23 -0.15
24 0.42
25 -0.29
26 -0.3
29 0.15
3 -0.9
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.09
7 0.14
8 0.33
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 20 anion
5 1 5 8 12 13 rings
6 11 14 15 18 19 23 rings
6 12 13 16 17 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
018913CD00000001

> <PUBCHEM_MMFF94_ENERGY>
72.6703

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.798

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 11339515906066057090
12160290 23 17319001016059833546
13009979 54 17693657017712111915
131258 43 17769091246836045910
13533116 47 18261951839828460075
13692114 37 18261667194655066115
14028597 1 18198064682083350010
14955137 171 18198331858566195418
15629462 23 17558577749421194562
16752209 62 17461729681539787522
17909252 39 17203058387390121476
17980427 26 18198037331431000004
1813 80 11023834967442714751
18681886 176 17750524046789369901
20554085 129 18335973246583324376
20567600 347 17967538964700333130
20600515 1 17038365606918795366
20832881 197 18272095967954168732
21033648 29 18265053711484009752
21054139 6 18261111932798151407
221357 26 17846503612534622845
22393880 68 18342172280909802045
22956985 138 17097191858343315466
23559900 14 18272370901701527661
57527452 28 17968649425212324682
633830 44 18339636853750311109
7495541 125 17561086938093211909

> <PUBCHEM_SHAPE_MULTIPOLES>
516.33
11.33
3.64
2.35
15.5
2.74
1.59
-2.72
-5.9
-2.69
3.89
-3.38
-0.09
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.966

> <PUBCHEM_SHAPE_VOLUME>
289.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$