101755449
  -OEChem-09042104003D

 24 23  0     1  0  0  0  0  0999 V2000
    0.6483   -0.0425   -0.9656 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -0.2895   -0.7646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.6292    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.3500   -0.4684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9412   -0.6875    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    1.7483   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.3707    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -2.1053    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    0.0939    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -0.0671    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.1020   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.6543   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -0.4459    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    2.0450    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    2.4930   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    1.7903   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -2.2210    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483   -2.3786   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -2.8166    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.6090    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.1136    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.2619    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673   -0.7668    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    0.9582    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101755449

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.37
10 0.23
2 -0.46
3 -0.57
4 0.06
7 0.65
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 6 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0610AA3900000001

> <PUBCHEM_MMFF94_ENERGY>
9.3908

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18337383846966178812
12716758 59 18411134702070083729
12932764 1 17821725026938091884
14325111 11 18409731746823896710
17834072 33 18188215390318945500
190213 19 18131352990788924396
20279233 1 18059857246813092478
20645464 45 18060145323270484039
20645477 56 18335986359113633013
20645477 70 16773236159356091716
20828058 44 18408038499112417198
21061003 4 17417819482024488763
22169311 21 18343021047814785622
22485316 2 18260544503288265650
22959321 105 18412263965015459924
23380061 127 18333166167728054556
23402539 116 18410002226943000717
573450 72 18114169818553521410

> <PUBCHEM_SHAPE_MULTIPOLES>
207.62
7.5
1.48
1
8.98
0.37
-0.04
0.81
-0.5
-2.06
0.03
0.37
-0.08
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.054

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$