68023379
  -OEChem-04162414553D

 31 32  0     1  0  0  0  0  0999 V2000
    0.9516    0.1120   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -1.7733    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.9432   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -2.0879   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2680    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -0.4097   -0.5229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    1.4828    0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.3150    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -0.5710    1.1591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0894    0.4744    0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7033   -0.8436    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -0.7641    0.0156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3142    0.5895   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.9858   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.9583    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    1.0671   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.7611    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.2134    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.4510    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -1.8208    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -0.0825    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -1.7469   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.3575   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -0.3529   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -2.4092    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.5054    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    1.3418   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987    1.8521   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    0.1149   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548    2.2215    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886    0.8325   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68023379

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
12 0.58
13 0.28
14 0.84
15 0.45
16 0.28
17 0.71
2 -0.68
25 0.4
26 0.06
3 -0.56
30 0.4
31 0.4
4 -0.57
5 -0.42
6 -0.66
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 donor
1 8 donor
5 1 9 10 11 12 rings
6 5 6 7 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
040DF45300000001

> <PUBCHEM_MMFF94_ENERGY>
48.7141

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.719

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17987804145706536412
12186901 62 17988927794591573607
12236239 1 18334293162877820901
13214271 11 17821734957150270145
13538477 17 18411972568643326299
13760787 19 18341891900601489094
15342168 16 17313679229504378924
15669948 3 18200865257999839591
15775835 57 18335139782430953953
1813 80 17755013095716855650
18186145 218 17530962458269811586
20279233 1 15913318096280903782
20300324 65 18271528701200100556
20325693 3 17917998295304743141
204376 136 16877947174201216466
20645476 183 18411980291005249711
20645477 56 18272375277951110773
20871999 31 18131345358415924231
22079108 93 17603595144423616929
22854114 59 16226049981050818017
23048698 100 18187081702871621041
23402539 116 18341048605706575204
23402655 69 18409729560595976084
23493267 7 17846221072141882278
23557571 272 17988648561350382071
23559900 14 17632579353622116668
34934 24 18334857207905802781
474 4 17894917373084811684
59755656 520 17603588551733421474
77492 1 18334283263041747595

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
9.44
1.58
1.07
4.14
0.36
-0.1
-4.8
1.88
-0.33
0.02
0.25
0.27
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.916

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$