54632206
  -OEChem-04252411373D

 73 75  0     1  0  0  0  0  0999 V2000
    8.2588    1.6328    2.2125 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    2.9000   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -0.2367   -1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8435   -2.8739   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777   -3.2996    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    1.0838    1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.3582    0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.5410   -0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.3828   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.2126   -1.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -1.1094   -0.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.3787    1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5863    2.7818    0.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1974    0.7104    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.3864   -1.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1038    3.2018    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    1.4947    2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.9685   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5248   -0.9465   -2.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -1.8282    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    1.2911    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    2.7342   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    0.2515   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675   -1.9279    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -0.5250   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191    4.2469   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    0.0195   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -1.5178   -1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.9761   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -1.7383   -1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -3.5306    3.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298   -0.5570   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -0.7433   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    0.2842    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985   -1.4098   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742    0.6455    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2395   -1.0483   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -0.0210    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    0.7035    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    3.5031    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    1.3809   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.4929    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    0.6892   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0956    1.9099    3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    2.1373    2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282   -2.0339   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -0.8292   -2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015   -2.0362   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2656   -0.6884   -3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -0.5300   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    2.3300   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    2.3333   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    3.8226   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5519   -1.4585    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427   -1.4635    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    4.6392   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432    4.8921   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    4.2621   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.6454    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -2.1405   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307   -2.5179   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.9551   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -4.6104    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362   -3.0982    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4402   -3.1063    4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.8664   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    0.8474    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440   -2.2122   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375   -1.5669   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934    0.2606    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7 32  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 65  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 69  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 54  1  0  0  0  0
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 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 30 64  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54632206

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
157
46
165
104
78
43
113
57
133
30
181
144
27
159
175
172
163
161
178
44
199
79
114
93
139
205
136
122
140
204
196
193
155
110
82
64
69
162
117
158
152
108
166
75
121
91
45
186
96
73
81
56
101
142
87
29
187
134
26
191
48
141
150
182
129
77
171
188
180
153
12
53
98
66
14
185
97
146
192
33
63
85
198
201
148
109
25
128
177
184
47
41
119
23
67
170
86
28
83
138
54
147
40
176
145
173
11
88
42
200
130
126
132
74
55
9
39
124
183
90
127
70
111
125
71
194
34
123
174
154
197
103
131
118
31
18
72
160
135
52
116
151
65
167
92
115
80
58
38
60
35
7
149
61
189
137
190
22
62
20
179
68
164
202
89
21
17
95
99
195
120
10
112
94
51
76
13
59
168
16
49
50
156
36
24
32
37
100
106
3
203
169
102
5
143
107
2
4
6
19
8
84
105
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.19
10 -0.55
11 -0.55
13 0.28
14 0.3
15 0.3
16 0.3
18 0.28
2 -0.56
20 0.57
21 0.54
22 0.3
23 0.09
24 0.34
25 0.08
26 0.28
27 -0.15
28 -0.15
29 0.12
3 -0.36
30 -0.15
31 0.28
32 0.69
33 0.12
34 -0.15
35 -0.15
36 0.19
37 -0.15
38 -0.15
4 -0.57
5 -0.56
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.37
69 0.37
7 -0.57
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.66
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 23 25 27 28 29 30 rings
6 33 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03419F0E00000001

> <PUBCHEM_MMFF94_ENERGY>
134.6092

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.817

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201719523016252310
10050765 1 17844526600866007862
10369192 42 15554445219146970260
10577160 183 10087649157002715788
10674148 151 15140675891755967799
10930396 42 18335712616085461881
11007060 377 18411694383701196362
11273773 118 11600008743000626489
13165053 103 14273449258742038849
14856354 85 18343023336795445943
15519825 34 17967534610252043426
17686467 74 18059561550925533638
18608769 82 17775559836976375796
19315958 150 17345204303117425905
19611394 137 18340209686808439938
21236236 1 17917705781966825836
21927370 108 18335145310085454149
2747138 104 18411144658100032186
3383291 50 18334857260026231138
4403749 210 18343013368165288652
5104073 3 18129670681863788966
6009941 240 18260267434969249279
9953998 17 18201163169890251889

> <PUBCHEM_SHAPE_MULTIPOLES>
719.61
24.5
3.77
2.49
68.78
1.72
0.99
-8.51
11.51
-9.28
1.11
-4.17
-1.37
4.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1499.64

> <PUBCHEM_SHAPE_VOLUME>
407.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$