7650
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.0903   -0.9798   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -1.5046    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    0.2653    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.4075   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.4414   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.4678   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -0.8426    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    1.5023   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.9202   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017    0.8779   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.0154    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7828    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069    1.3360    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    0.0200    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    1.1985    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    0.6603   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -0.5421   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -1.4903   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -2.4515   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    1.5886   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.2829    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    2.4711   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.9705   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    1.2669   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183   -0.3630    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    2.8369    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    2.0410    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  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 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7650

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
35
11
18
52
27
77
36
20
76
43
69
54
45
48
2
50
8
31
57
10
26
15
33
39
56
71
74
28
38
58
47
40
5
55
63
49
14
19
9
59
44
4
6
23
24
60
37
68
21
67
12
25
64
30
13
46
7
51
3
70
29
53
75
34
22
32
62
42
66
41
16
65
61
17
72

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
5 0.42
6 -0.14
7 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 6 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00001DE200000023

>  <PUBCHEM_MMFF94_ENERGY>
29.0796

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 18271797999912709798
122479 349 18408323310893679453
124424 183 18334014973630290970
12500047 106 18041000665209380322
12507560 18 18041560226570521706
12897270 3 11599733847908584042
13922767 16 18412823555940595172
15276787 5 17894344484297232690
15775835 57 17917151701178918584
16945 1 18270695172507026966
17834069 15 18113898255902426161
18186145 218 18201731613095930957
18511873 20 17967532363340315480
18522851 12 12829494761240515057
19422 9 11169910550565100303
20281407 28 9655576305675546573
20361792 2 13335293259859642410
20511035 2 18264778820802407524
20606313 2 18271524204453880541
21130352 189 18409170991382732588
21524375 3 18410008832380940989
21947302 44 18341056220250833709
23402539 116 18060408106438980109
23402655 69 18059572460480211837
276578 36 17168144494686657083
305870 269 17968651619244143531
351380 180 18336257964629894245
69090 78 18341888606698975447
83771 10 8214141863160602981

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.36
1.76
1.01
3.89
0.23
-0.15
3.17
-0.16
-0.2
0.03
0.25
-0.34
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.424

>  <PUBCHEM_SHAPE_VOLUME>
149

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
