5860420
    alatis_output_mol

 44 46  0     1  0  0  0  0  0999 V2000
   -3.5174    0.8812   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    1.9496   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    2.9113    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -3.3781    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.0542    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -1.5242    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    1.3632   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.9352   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.7574   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.7855   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    2.8297    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    1.5391   -0.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0621   -0.8333   -0.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9372   -2.4852    0.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    0.4283   -0.9187 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3319   -0.4016   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -2.7248    0.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2703    3.6331    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252   -0.5204    0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.7383    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -1.3666    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -3.5931   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.2646   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    1.5719   -2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987   -0.0866   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    2.8316   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    2.0572   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    3.7892    2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    3.0127    3.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    2.0193    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -2.6485    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -3.8925    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -4.1279    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -0.0047    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    0.3984    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692   -1.7211    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -1.7374   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.8668   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.5098   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -2.6141   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    2.4795   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -0.5860    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -2.6871    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.1676   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  5  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  2  0  0  0  0
 10 16  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14  6  1  0  0  0  0
 14 43  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 44  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
5860420

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 0.09
11 0.14
12 0.09
13 0.14
14 0.42
15 -0.12
16 -0.28
17 -0.29
18 0.71
19 0.14
2 -0.43
20 -0.3
21 0.66
22 0.06
23 0.1
3 -0.43
36 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 -0.04
7 -0.05
8 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 4 acceptor
1 5 acceptor
5 2 9 11 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00596C4400000006

> <PUBCHEM_MMFF94_ENERGY>
53.3888

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18341891951972200621
10967382 1 18117269255622094318
1100329 8 18409164424161199210
11370993 70 18114727244873220685
12054548 360 18050290563532781052
12403259 226 17977102684253009923
12716301 132 17830423400864446369
12788726 201 18058469680013383344
12954195 1 18053980409388325828
13027679 85 18197504136842511589
13132413 78 17907591572277216060
13140716 1 18336831986766372642
13583140 156 13572246038781487743
14081887 123 18340473556830099410
14178342 30 17907569229973490664
14251745 187 17543067239456845344
14787075 74 17983540179126029604
15420108 30 15752883591601323608
16945 1 18188197694062006558
17357779 13 17761762262764375367
20510252 161 18411420617868859576
20600515 1 18409455807654375357
20691752 17 17323505762844164915
20775438 99 17047349115287706039
20905425 154 17832714843141858406
21421861 104 17836083373692803861
2334 1 18263927815898358718
23419403 2 17629183086162149035
23558518 356 18126860299977676100
23559900 14 18411412922110365478
2748010 2 18196655313918401974
35225 105 17269242372605022344
352729 6 18409731759614197446
5895379 119 15400278381706561011
6438718 38 17273725124687945537
81228 2 18199210475772590784

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
5.06
4.52
1.56
3.6
0.36
-0.62
0.72
1.53
-1.91
-2.28
-0.78
-1.3
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.988

> <PUBCHEM_SHAPE_VOLUME>
239.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7-/t12-,13-,14-,15-,17+/m1/s1

$$$$
