50944084
  -OEChem-04252401473D

 64 68  0     0  0  0  0  0  0999 V2000
    1.9196    0.9263   -2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    3.3426    1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    2.5402   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.0493   -0.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    2.1424   -0.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    1.3535    1.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.0330    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -1.2686   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    1.1886    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    0.9986   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.2358   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    2.3222    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -2.3873   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    2.9454   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468   -1.0235    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    1.2917    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -0.9229    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    0.2347    2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -3.5803   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.2348   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    2.9122   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    2.7090    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    2.4059   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    2.6425   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    2.4394    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -4.4683   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -4.6207   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -3.2753   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    2.1238    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -5.5814    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010    0.9697    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -0.3402    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5529   -0.3644   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -1.5333    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342   -1.5818   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -2.7506    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -2.7748   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -1.5376   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -1.0801   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    4.1757   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    3.3957   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -1.9341    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    2.1883    2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -1.7468    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    0.3159    3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -3.7306   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.3174   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    3.0930   -2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    2.7453    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    2.6162   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    2.2937    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -5.5470   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -3.1443   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -5.4948    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -5.5669    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -6.5557    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    0.9680    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    1.7598    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    0.9079    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7651    0.5569   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -1.5278    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4340   -1.6006   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   -3.6797    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9711   -3.7226   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  6 57  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 27  1  0  0  0  0
 19 46  1  0  0  0  0
 20 28  2  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50944084

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
40
185
173
53
122
57
114
107
159
181
180
61
30
162
131
128
116
98
190
161
77
41
108
6
139
188
167
156
33
49
29
119
136
84
73
141
175
92
81
142
52
72
164
42
69
171
163
28
187
182
151
176
48
120
38
16
168
169
94
150
125
152
67
101
178
60
189
124
68
186
126
32
86
97
96
112
138
46
183
179
2
121
133
123
95
145
34
191
56
79
130
144
143
43
47
134
135
110
37
160
146
158
19
14
153
172
103
35
184
20
85
22
99
12
5
137
62
71
132
8
54
157
80
3
76
109
166
149
63
89
58
113
91
59
15
44
90
148
93
55
155
117
88
65
105
23
170
174
102
70
74
147
31
25
140
83
127
21
78
24
66
118
39
111
165
9
45
36
64
10
50
100
129
27
51
154
106
115
177
104
7
11
13
18
4
17
75
82
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.57
10 0.69
11 0.44
12 0.54
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 0.54
3 -0.57
30 0.14
31 0.44
32 -0.14
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.48
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 -0.42
50 0.15
51 0.15
52 0.15
53 0.15
57 0.37
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 0.12
8 0.44
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
6 13 19 20 26 27 28 rings
6 14 21 22 23 24 25 rings
6 32 33 34 35 36 37 rings
6 4 5 7 9 10 12 rings
6 7 9 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0309585400000001

> <PUBCHEM_MMFF94_ENERGY>
104.885

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17835516398722426399
10794284 68 17900550283577788880
11963148 33 18262235491789815138
12422481 6 18413106169305114049
13561361 72 18409169917477501787
1361 2 18338807826641918779
14537116 161 8285934441037749867
14950920 106 17701264624853852617
15320291 9 17618788402524375823
19611394 137 17546154213374870626
20028762 73 18411981385989665003
20764821 26 17976558405228962047
21133410 58 18046335603856425063
23572383 38 18335699382747721373
373842 8 18337957899980415587
4408954 87 17987505086780976686
50009960 94 18116134727246819003
50080093 196 18269550710332670167
50677037 204 18272368728786251263
50742298 180 17970628708718556803
86090 222 18340775849207435994

> <PUBCHEM_SHAPE_MULTIPOLES>
728.89
16.27
6.73
2.03
25.65
6.94
0.31
5.96
7.83
-1.07
-1.18
-1.9
-0.67
1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1603.341

> <PUBCHEM_SHAPE_VOLUME>
390.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$