73117666
  -OEChem-07212422523D

 43 43  0     1  0  0  0  0  0999 V2000
   -0.3435    1.8382   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    2.4165    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715    0.5639   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.4307    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.6829   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -2.0513    0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -0.4990   -0.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3488    0.6589   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -1.2705   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -1.4155    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.7345   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.8504   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    2.8486    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -2.5449   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    1.5420   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.5467   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.0362    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.5177   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    1.3576    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -3.4327    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -0.6910   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.1487    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.8756    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -0.0683    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.1474   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    0.2911   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -1.4824   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -2.2280   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    3.0435   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    3.6715   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    3.8268   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    2.6530    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.8599   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659   -1.0987   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -1.3372    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    0.6618   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    2.1476    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -3.1228   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143   -4.4589   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -3.4723    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    0.0182    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -1.3796   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9908   -1.9980    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  6 23  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  3  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73117666

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
223
144
48
152
167
124
207
39
122
131
211
79
72
43
125
51
139
193
172
45
213
188
200
73
10
197
209
126
71
218
153
151
168
185
203
104
194
201
15
114
212
120
142
214
155
60
202
36
2
182
227
98
38
133
55
102
181
165
25
129
183
69
5
179
9
229
95
52
34
63
215
40
190
42
3
118
29
85
173
97
132
90
159
121
27
47
105
156
62
228
80
89
147
219
160
58
115
138
6
177
16
135
134
146
174
137
225
87
161
17
107
76
130
112
84
208
145
178
13
54
106
108
163
74
23
101
32
170
184
180
83
78
164
117
175
192
110
56
82
141
65
216
162
24
189
14
92
166
53
41
100
113
7
204
143
111
96
191
157
30
8
140
226
35
217
20
64
28
116
186
149
49
103
19
199
91
70
59
86
206
169
26
68
33
21
128
221
46
11
22
148
12
176
210
75
136
187
18
66
88
198
154
31
220
99
37
94
50
77
119
67
195
205
44
123
93
196
81
171
127
4
224
150
222
57
61
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.12
11 0.66
12 0.14
13 0.28
14 -0.29
15 -0.14
16 0.45
17 0.5
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.08
22 -0.15
23 0.08
3 -0.57
33 0.15
34 0.06
35 0.06
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.45
43 0.45
5 -0.53
6 -0.53
7 0.14
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
4 7 8 9 10 hydrophobe
6 15 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
36

> <PUBCHEM_CONFORMER_ID>
045BAFE200000001

> <PUBCHEM_MMFF94_ENERGY>
42.3979

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774446112996336632
10616163 171 17832989725343750084
12156800 1 16757956340443185574
12363563 72 18409170991561989820
12422481 6 18056228846189558961
12553582 1 18195546975995935716
12633257 1 18336536239734273406
12670545 2 18114453539349773747
12788726 201 18201732772648216505
13402501 40 18412541003301574862
14251751 93 18334285441096913373
14251757 17 18261938730997468309
15635459 17 18412548742837884580
17093844 170 18412822508253281650
18981168 100 10303544840400382608
192875 21 18341894103840480310
19591789 44 18336542832936515983
19930381 70 18410571743379528583
20715895 44 18411974750629014135
20832881 197 18335701624705098369
20905425 154 17834677089393385942
23559900 14 18341615970543556932
3680242 22 18335984181849777731
5309563 4 16533986143940964171
59755656 215 18191581944399750877
6138700 20 18262795168618947371
8988823 20 16988553658704637201
9709674 26 18337110188830135293

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
9.08
3.44
1.38
4.25
0.11
0.4
1.51
-0.85
-0.9
-0.14
-0.43
0.32
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.234

> <PUBCHEM_SHAPE_VOLUME>
252.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
