102060354
  -OEChem-12282219443D

 32 31  0     1  0  0  0  0  0999 V2000
    0.7576    0.6160   -1.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -1.1207    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.4876   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762   -1.4007    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    1.9869    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111    1.2537    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    0.6429    1.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.7666    0.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.2500   -0.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8223   -0.7838    0.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2563    0.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2633   -0.3575   -0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8563    0.6889   -0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6832    0.9222    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.3142    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.5019   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    1.1535    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.7075   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.4952    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -0.2143   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.7570   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.7656    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.7885    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.1201   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -1.9037    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -1.9537   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.4476    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    2.6085   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.4519   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    0.0682   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    2.0683    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -1.2637   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102060354

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.28
11 0.28
12 0.28
13 0.34
14 0.28
15 0.45
16 0.34
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
31 0.4
32 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.68
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0615514200000001

> <PUBCHEM_MMFF94_ENERGY>
31.5738

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.172

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 15338841949643907436
11132069 177 17386008390124534282
11401426 45 16732697268444904733
11806522 49 18187646928994159261
13581323 91 18343580724580952262
13897977 58 17988645215945560633
14123238 8 18272933838294753892
14252887 29 18040722433001575778
14787075 74 18263362645504854632
14943859 89 7781514824341388125
15375358 24 16225766307024387291
17834072 14 16877661266480906133
17834072 33 18272647982462028886
19026448 5 17989205923746594902
200 152 18113615686252348071
20279233 1 15936411126324957171
20645477 70 17895464830790853754
20828058 21 16845574214178315828
21119208 17 10375872982601248276
21652331 79 18412542124177587448
22485316 2 12973608849799188464
22854114 59 18040997340962585344
23402539 116 17846208969514490031
23557571 272 17703801301005249389
449060 50 18409164446116265676
474 4 18115590495157031676
5104073 3 18412544275644551520
69090 78 18413386544628018966
9882013 296 18409728452167405041

> <PUBCHEM_SHAPE_MULTIPOLES>
282.32
9.6
1.39
1
0.97
0.15
-0.04
-0.14
-0.92
-0.47
-0.05
0.15
0
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.665

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$