5352460
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.7659    0.9705    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.0740   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.0502    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.8933   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -0.5104    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081   -1.0977   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    0.1224   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -0.3217    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.2388   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.0871   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    0.0996   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    0.6587    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3880   -0.6391    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.6971   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    1.2856   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    1.7509    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.2185    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -1.0364    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.2983    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -1.9355   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.7535   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247   -1.5066   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    0.2982    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.3586    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -0.8944   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    0.7830   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.5158   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    2.1464   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.1026   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    0.8604    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2739   -0.5742   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3073   -1.6679    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412    0.0205    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  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
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352460

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.29
2 -0.57
29 0.15
30 0.15
4 0.06
7 0.66
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AC0C00000051

>  <PUBCHEM_MMFF94_ENERGY>
18.8896

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10663820797476525707
10354089 29 13110963136665362986
114248 4 14201398291870062301
12596602 18 16128372696945294851
12714333 28 12829207793232448637
12815109 37 18408884044844228203
13533116 47 16630533894982434566
14123238 8 8358261440956772933
1420 363 18261116283641739099
14251752 14 16950832619196533749
14252887 29 17560809809464830806
15048467 5 12319447818922794730
15501527 24 14201399408877998991
17834072 33 18059856207578797133
17834076 25 14129058127396144181
200 152 18342175566354295113
20374829 77 18113614599783884155
20645477 56 9943803391761159153
20645477 70 18260267447384503222
20767249 13 18410011044315478605
20767249 213 12319736973364132409
21119208 17 13984661455975176137
212847 35 10807935964051262174
22485316 2 17894629283620808937
23402539 116 17167854245371478517
23402655 69 11386363751251953833
23557571 272 17022897917999557221
2871803 45 18260267421361595755
4047638 21 8790884082019646636
42788 4 18259703411142011629
449060 50 13830133892758180561
465052 167 18333171669602532490
522135 26 8214149560011250112
5374978 207 18131066056423815400
542803 24 14345793842610449917
57483677 66 17894346705175301891

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
13.66
1.08
0.94
14.26
0.05
-0.13
-4.7
-0.64
-0.48
0.07
-0.9
-0.19
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.724

>  <PUBCHEM_SHAPE_VOLUME>
161.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
