51843003
  -OEChem-04252423153D

 64 66  0     1  0  0  0  0  0999 V2000
    5.3937    1.6624    1.9295 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    0.6092   -0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.8396   -2.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    3.1188   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    0.9277   -1.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -2.2527   -0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.2834   -0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1387   -1.0252    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858    0.9263   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745   -1.1390   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -0.7304    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -2.0175   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    2.0509   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -3.1967   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    1.4565   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.4278    1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -2.8151   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -2.4202    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -2.7150   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    0.3284    2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    1.9483   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -2.7607    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    2.6613   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -3.1663    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    1.2803    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206    2.5469    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    1.4851   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    2.3148    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -2.4373    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020    0.5496    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    1.3881   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.2178    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    1.7545    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.0738    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    1.6297   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.0314   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -2.2726   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.4053    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -3.2638   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -4.1753   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -1.2021    2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -3.5481   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -1.8399   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -3.4852   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    0.5241    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    1.2785    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    0.0154    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -1.9989    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -3.7235    0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    3.5175   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -4.0789    1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -2.5574    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -3.4396    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    3.2955    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    1.2052   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    2.6818    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -3.2009    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836   -1.4683    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274   -2.3964    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -0.3291   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7664    0.2131    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    1.1913    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313    1.0288   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    2.5037    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  2  0  0  0  0
 12 37  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51843003

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
91
128
189
200
179
137
111
108
64
134
65
143
58
73
60
187
172
13
21
56
138
105
198
204
48
38
175
5
166
93
130
101
171
157
127
182
94
51
72
168
62
119
2
75
95
52
33
61
26
49
153
10
83
121
77
17
100
53
152
19
106
178
25
163
191
201
92
188
37
162
14
174
146
55
156
165
78
164
4
148
124
129
161
47
44
154
54
70
167
149
139
196
170
42
27
20
79
150
169
41
84
199
103
36
132
110
158
50
145
185
184
28
8
126
96
69
59
194
122
176
107
112
85
90
141
9
120
35
89
173
180
39
114
123
183
197
11
97
81
74
80
43
203
3
82
63
177
31
115
88
144
202
118
98
147
76
193
195
102
181
12
133
45
34
136
116
117
22
66
16
67
104
30
113
46
142
86
186
151
190
23
99
32
57
18
6
192
140
159
131
87
24
160
155
40
68
7
135
109
71
15
29
125

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 0.57
11 -0.14
12 -0.15
13 0.54
14 0.3
15 -0.04
16 -0.15
18 -0.14
19 -0.15
2 -0.28
20 0.14
21 0.09
23 -0.15
24 0.14
25 -0.04
26 -0.15
27 -0.15
28 -0.15
3 -0.57
30 0.18
31 -0.15
32 -0.15
33 0.19
37 0.15
38 0.37
4 -0.57
41 0.15
44 0.15
5 -0.66
50 0.15
54 0.15
55 0.15
56 0.15
6 -0.73
63 0.15
64 0.15
7 0.5
8 -0.14
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
5 2 15 23 25 26 rings
6 21 27 28 31 32 33 rings
6 8 11 12 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03170FBB00000001

> <PUBCHEM_MMFF94_ENERGY>
74.5264

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 15519532035900119621
1100329 8 17336192559102224152
11578080 2 18341629113196139201
11680986 33 18409176497683533717
12035758 1 18192724349385233819
12422481 6 18263100936716272217
12608794 3 17909847434855871720
12788726 201 17899709143611628385
13140716 1 18336547123176458038
13583140 156 17917428795178471104
14178342 30 18336546113695639277
14725015 67 17901943045863769173
19301679 30 18117005579512416435
20600515 1 18122357782819221150
20764821 26 18114477689956160318
21033648 29 17915449713330799160
22182313 1 18341067293035427231
23559900 14 18335992994795420303
404807 14 17194612853572372927
460360 51 18411992346909656758
469060 322 17911506911877766455
563151 74 17774419669246387200
57527585 103 17313955250516487619

> <PUBCHEM_SHAPE_MULTIPOLES>
644.28
10.61
4.5
1.87
2.33
1.56
-0.33
1.9
-3.84
1.38
-0.02
0.53
-0.22
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1372.355

> <PUBCHEM_SHAPE_VOLUME>
361.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$