5282725
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.4564    1.4256    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    0.4132   -1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.3211    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.9155    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -1.2089    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    0.5877    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446   -1.7431   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    1.0013   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.3476    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.6469   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -0.2544    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.5365   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.7124   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    0.7103    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.5773    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    2.0062    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.6003    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -1.5994   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925   -0.4852    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    1.1021    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.3892   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -2.8377   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781    0.8453   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.4099   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    2.0602   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.6712    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433   -0.3357   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    0.3713    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069   -1.1371    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    1.9417    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282725

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 -0.29
11 0.2
12 0.66
2 -0.57
26 0.15
27 0.15
30 0.5
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 12 anion
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00509BA500000024

>  <PUBCHEM_MMFF94_ENERGY>
4.5536

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.583

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413387644113117065
11128504 68 17418369199400195461
114248 4 15410888569903100984
11543360 7 15841544197738702225
122479 349 18261396679990996826
12616999 72 15482671256201429340
14123255 52 18408882936320757227
14123260 362 18411986866489065607
1420 369 8935003672141835064
14251710 61 9727635016014691752
14252887 29 11963387432023445296
14897335 6 18412824668347953723
15501527 24 18059841871431455637
15775835 57 18408605863717186594
177051 138 8646775482471082626
17834072 32 18411140268020970032
17834072 8 18342465807649498542
193927 3 10159700230573451456
19782 4 18187358801413774533
20112054 13 17530964683004738075
20281475 54 8285900385925535515
204376 136 18334296444581378051
20605781 2 18410011014345828513
20621476 91 17314251002243624001
20645477 56 18271811275857231114
20645477 70 16486714527517007438
20671657 53 12463568473896211754
20711983 171 18411419540080339022
20767249 442 18410572885845584290
20871999 31 16415191321488356535
21354914 55 17967817149662958340
21499 59 18341326704770607631
21524375 3 18341890745213328843
22218785 32 17632301155020040766
22485316 2 8070017857480121171
22926399 37 18342734084080860545
231179 274 18260266330450322156
23402655 69 17775284958425834006
328317 168 18342451543651365641
351380 3 9655576318196893328
4028521 119 18343864415855810953
449060 50 18334019371840468819
449060 62 18339645534126960331
53428517 29 15213299703679235343
59345606 38 18410289228962300565
81539 233 18261674770649840939

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.32
1.55
1.03
0.02
0.4
0.19
-6.34
1.24
0.06
0.02
-0.16
-0.22
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.834

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
