28134378
  -OEChem-04242418543D

 52 55  0     0  0  0  0  0  0999 V2000
   -3.8826    0.2975    1.7627 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    0.1302   -1.5979 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    0.9195    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    3.1442   -0.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -1.8384   -1.9083 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8162   -3.1461   -2.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2968    0.0823   -0.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    2.0420    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    1.6593    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    1.2926    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    0.8041   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    1.6554    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    2.7755   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    0.3963    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -0.2123    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809   -0.2691   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    3.1580   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460   -0.4697    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    3.5249   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -1.2214    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5699   -0.5385    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775   -0.6667   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920   -1.7132   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -1.4280    2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414   -0.9288    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967   -0.9928   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890   -2.4116   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -2.1262    1.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -1.6146   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -2.6179    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    2.5844   -1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -2.2706   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.4462    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    2.1167    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    3.7529   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -0.8821    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.6187    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    4.3960   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340   -0.4909    3.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316   -0.7201   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -1.5561   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -1.0479    3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6202   -1.1855    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -1.2985   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -2.7938   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215   -2.2865    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -1.7925   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -2.0141   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596   -3.1612    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    2.9633   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    2.8853   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    1.4926   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 32  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
28134378

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
80
56
70
61
78
134
29
133
94
108
37
117
32
65
49
129
41
107
19
85
33
120
128
38
132
39
36
66
121
72
82
92
55
98
50
53
118
88
42
96
116
122
125
69
47
104
90
97
102
71
46
106
99
77
123
54
87
84
52
93
114
26
130
95
8
21
27
16
124
51
74
110
62
131
135
91
89
100
101
63
58
45
115
76
64
10
57
35
75
17
109
2
105
13
127
59
81
40
83
60
67
44
4
6
28
30
68
126
9
86
31
25
11
113
18
112
24
22
7
111
136
34
48
12
43
79
103
23
119
20
14
5
3
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.08
10 -0.15
11 0.15
12 -0.18
13 0.08
14 0.33
15 0.04
16 0.23
17 -0.15
18 0.42
19 -0.15
2 -0.33
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.12
3 -0.36
30 -0.15
31 0.28
32 0.91
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
49 0.15
5 -0.9
6 -0.9
7 -0.57
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 32 anion
5 1 7 14 15 16 rings
6 15 16 21 22 25 26 rings
6 20 23 24 27 28 30 rings
6 8 9 10 13 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
01AD4BEA00000001

> <PUBCHEM_MMFF94_ENERGY>
107.5726

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 17203611462623067550
11135926 11 18192979634179459324
117089 54 18047753702846640090
12047536 79 13973414474267630906
12107698 1 18335701611313385512
12422481 6 17988922219592083094
13533116 47 18337111262851930793
13540713 4 18116129139764587020
13673619 4 17894347757115247993
13692114 37 16845572063038323535
13782708 43 17458338646071971171
16110190 28 18201425996514419978
20642791 239 10953754291364629813
208703 8 18188772726782226918
21304304 249 18341894082729939567
21365058 113 17676491639710754844
21585482 310 18334024882384158995
23559900 14 16877950472857568381
25269216 80 13407090219257358233
255183 451 18260833674683217396
3383291 50 18411132520043036619
34797466 226 16443348740739987461
4112364 45 13542466410756821644
46194498 28 17168139070623549652
465052 167 18408045130330873841
513202 73 18334572413415439501
513532 50 14490764515088640598
54039377 194 18336547119488288498
563151 248 16487246660394199959
6679774 75 18343590646067248214
7970288 3 18188484667019453922
9962374 69 18339069488491478650

> <PUBCHEM_SHAPE_MULTIPOLES>
637.79
19.71
3.86
2.12
14.81
2.38
0.6
-15.69
-8.73
-7.33
1.5
0.1
-1.46
-2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1361.792

> <PUBCHEM_SHAPE_VOLUME>
355.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$