2548
  -OEChem-07212422493D

 49 49  0     0  0  0  0  0  0999 V2000
   -3.0720   -1.1978   -1.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.8332   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    3.4844    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -0.9878    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.7807   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -3.4137    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.9637    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.1597   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.8137   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -2.3597   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.6829   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -1.4139    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.4304    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2414    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.0917    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.6898   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.6682   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.5683    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    2.4221   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    2.3217    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.7488    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    2.4571   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -3.2152   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.7056   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -3.0305    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.4962    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.5400    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -4.0354    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -3.5994    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -3.6413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -1.2656   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.7349   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.0453    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.6149    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.7198   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4861    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.6796   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -2.1690    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.6446    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2064    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    1.1305   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.8952   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.3881   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    1.2398    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.5685    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    3.6089    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.8663   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.9009   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.3694   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  3  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2548

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.29
11 0.57
12 -0.29
13 0.44
14 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
32 0.15
33 0.15
36 0.37
4 -0.73
43 0.15
44 0.15
45 0.15
46 0.45
7 0.14
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 9 15 16 hydrophobe
5 5 6 7 8 10 hydrophobe
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
000009F400000002

> <PUBCHEM_MMFF94_ENERGY>
38.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18198083516016544652
10670039 82 18337403656273876334
1100329 8 18342184400943715843
11513181 2 17772761704411663310
12156800 1 16592755787616024334
128993 33 17121706414755378323
13122387 1 17186726013721449914
13615921 28 18058171819920295031
13773456 30 17396684403649704604
14081887 123 18272363123483833274
14117953 113 18192154789403271692
14840074 17 18043840643624985068
19930381 70 16608292685701878960
20600515 1 18337965574732903118
20765182 5 18410300220369141246
20771845 171 17174906749851266863
20905425 154 17622461848738017143
238 59 16605455958776477503
469060 322 18113626663835627506
5282940 2 17827662540215273564
70634741 139 15812876962066343468

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
7.14
5.31
1.75
11.15
0.75
0.73
3.38
-0.19
-1.78
0.26
-1.03
-1.84
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.085

> <PUBCHEM_SHAPE_VOLUME>
255.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
