88369124
  -OEChem-09042103323D

 24 23  0     0  0  0  0  0  0999 V2000
    4.2684   -0.8649   -0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    1.1167    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.5425   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    1.1230   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -1.1645   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    0.1056   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    0.5464    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.0602    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0942    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -0.4387   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    2.1530    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    0.5744    1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    1.1460   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -0.4846   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    2.0036   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.4451    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -1.9805   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.1990   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.9362    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -0.8434    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -0.2733    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576   -2.0067    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.1069    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -0.4456   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88369124

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
054467E400000001

> <PUBCHEM_MMFF94_ENERGY>
8.384

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 13901919885795964438
11127187 94 17822278129043245447
12932764 1 17531237331781710729
13296908 3 18341039787484633992
14251710 61 18409735079254619363
14390081 3 8142093095206706269
17041 49 14620792717176590234
18342897 55 14201114596173772272
19766037 51 18115317790149708907
20279233 1 18200576064687024140
20281407 28 18272365395146732733
20645477 70 17417515931069091556
20871999 31 16805594889793903575
21061003 4 18131631205569212625
21293036 1 14129058131870465993
21499 59 14129063608032883480
23402539 116 17240479170614415926
23402655 69 15285627768671261103
328317 168 8502375490760976011
449060 23 18336542806654996199
528716 315 17458343039744185243
53428517 58 13984666979186996409
548570 60 8286202734111209550
59345606 45 15068630426025169011

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
7.43
1.26
1.11
3.08
0
-0.07
3.36
0.86
-0.9
0
0.05
0.03
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.057

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$