7635
 OpenBabel05082101303D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -1.8228    0.3681    0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095   -1.3708   -1.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    1.2917   -0.7943 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0041   -0.0213   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    2.3145    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    0.1807   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    0.9488   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -1.1294   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.8399    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.8798    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.8976    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -1.6449    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676    1.7705   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -0.5397    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.6894   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    3.2316    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    2.6082    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    0.8364    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.6810   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    0.3057   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    1.8666   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -1.7801   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.9005   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    1.8396    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.5382    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.8522    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -2.7281    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2321    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -2.2797    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -1.1153    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.7550    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -2.6406    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7635

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DD30000003F

>  <PUBCHEM_MMFF94_ENERGY>
15.058

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
13275264 69 17988088781367824656
14128692 85 18260557731333948060
15375462 189 18339937011802934874
16945 1 18121789596952733380
17841504 4 18201438146349237137
18511873 20 18341341002690303809
20653085 51 8862942801186142364
20711983 138 18342455885573145320
20711985 344 17677030409457008005
21061003 4 18060143141216055430
21524375 3 16047033811693191856
23500284 5 18335712585049921570
528862 383 17772461545826093304
81228 2 17913779314391367384

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.71
2.45
1.37
2.11
0.38
0.44
-3.97
-0.3
-0.09
0.86
-0.34
0.21
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.588

>  <PUBCHEM_SHAPE_VOLUME>
149.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
