55933623
  -OEChem-04242421083D

 50 52  0     1  0  0  0  0  0999 V2000
   -3.0437   -0.9697    1.0347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -0.7266    1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -1.5440    1.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -3.8013   -0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    0.7714    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -1.9004   -0.4153 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4446   -1.8370   -0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843   -0.0675   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    1.9773    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -1.6620   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    0.5802    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -2.5796   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -2.1360   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -2.3255   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4528    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    1.5963    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    0.8187    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -3.7040   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -1.9584    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -4.2098    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -3.3369    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    2.8027   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    0.9315    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    2.3249    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    2.9417   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.3321   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    2.6247    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    4.6393   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.9316    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    4.9390   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -1.8986   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -0.6059   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -2.3227   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -3.0300   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -1.2829   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -0.8289   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.4684    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699    0.0686    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -4.4484   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.3576    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.2349   -0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -5.2829    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -3.7322    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    3.6085   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138    3.8630   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    3.1190   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.8833    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    5.4236   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    4.1670    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    5.9570   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 22  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55933623

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
50
114
103
145
115
147
159
144
18
126
93
132
117
28
86
47
152
110
148
123
49
133
107
35
157
111
129
39
104
166
54
82
25
124
168
30
51
137
84
109
21
90
78
33
140
150
70
141
32
23
121
36
151
158
13
41
63
164
88
85
48
167
116
162
55
74
19
60
69
155
98
16
97
149
38
99
163
22
135
29
87
80
24
127
130
17
112
37
131
113
14
146
12
53
108
139
136
161
165
142
72
66
71
128
77
11
105
61
95
134
46
76
57
102
101
31
118
75
58
160
100
138
15
26
91
10
154
156
94
125
143
59
68
2
27
153
20
52
62
9
44
81
92
106
8
96
43
64
3
83
40
89
7
45
34
56
42
79
119
4
5
65
67
6
120
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 1.45
10 0.42
11 -0.01
12 0.57
13 0.36
14 0.12
15 0.12
16 -0.15
17 0.16
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 0.54
24 0.09
25 0.16
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.85
7 -0.55
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
1 9 acceptor
6 14 15 18 19 20 21 rings
6 24 26 27 28 29 30 rings
6 9 11 16 17 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03557AB700000001

> <PUBCHEM_MMFF94_ENERGY>
85.4861

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18270109111561939968
10871710 139 17908987947991987559
11059048 146 17688881152061024380
11211813 163 17831598822589283868
12978246 48 18340487888482383904
13402501 40 17977101262918826877
13583140 156 18262532372930189987
13590594 115 18266462006271454946
13617811 41 17764850782869138669
138480 1 18337956675766646840
14040222 75 17981333291901339116
14117953 113 17910391693322383205
14251764 38 18409164424551751797
14725015 67 17544184983210159137
14790565 3 18192997252055978100
150020 26 18410016524251150313
15082195 135 18340468046434602677
15320467 1 18338796826851196773
15400415 2 18194122052003722349
15475509 84 17614274469142290554
17627616 140 18339085985661277300
21133410 127 18040714809288044357
21315764 268 18334857161314933085
22113638 7 18197210347988666285
23227448 37 18341891841025919583
23559900 14 18337107869627079361
325973 47 18266460893173409029
373842 8 18266737987520367832
4015057 19 18336819785249301933
469060 322 17329444246204122691
5081480 168 17200267796302177414
5252454 2 17986120822878482201
6371009 1 18051951882810764238

> <PUBCHEM_SHAPE_MULTIPOLES>
577.83
11.13
7.56
1.05
8.16
4.14
-0.14
3.31
-1.35
-8.04
1.37
0.92
-0.62
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1222.976

> <PUBCHEM_SHAPE_VOLUME>
321.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$