6429325
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -3.0279   -0.0508   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.3904   -0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -1.9374   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -0.4766    1.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.9952   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.1917   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.2207    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.3027    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    1.0642   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.8904    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -0.2775   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    1.1063   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    2.0012    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.5040    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.6617   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.0551    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.4806    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -0.5032   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -1.5676   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.6496   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.7657    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -1.2334    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    1.6064   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.6714   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.7986    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -0.8331   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -0.9011   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.1064   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    1.5035    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    2.2579    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    2.9231    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429325

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.29
12 0.66
13 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
25 0.15
3 0.14
4 0.28
5 0.28
6 -0.29
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00621A8D0000003E

>  <PUBCHEM_MMFF94_ENERGY>
11.1658

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 17603302682973245262
11137873 295 15698007344152270174
12491281 212 18409169900328969274
13764800 53 17313392278565613642
14123250 116 18263938798272535988
14123260 362 17603592971270268270
14251764 38 18124310773596528736
15775835 57 18260265218027737052
17357990 137 18190164720548883194
20300324 65 18266456688626467716
20653085 51 18411426106895203314
20671657 1 18267578010014114698
20711983 171 18341327820913108060
20828058 34 17895188960909448870
22802520 49 17203603791811074312
22959321 28 14273737378275787958
23557571 272 17982154927502954218
23590187 214 9871458799766802486
526903 126 17826793943062038892
57210444 14 17560528287396610191
58245506 1 16272202003011913994
9882013 296 13551486881449775152

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.73
1.94
1.45
5.01
0.24
0.36
2.05
-2.63
-1.68
-0.02
0.5
-0.22
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.088

>  <PUBCHEM_SHAPE_VOLUME>
158.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
