60997
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.7663    1.8969   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    1.9170    1.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.6987   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.4249   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    0.9041   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -1.1307    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.8480    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.4183    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.7222   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.3366    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    1.1274   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -1.3539    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    0.1100   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809   -0.7608    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -1.9014   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -2.2189    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -1.9208    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    2.5762   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    1.7441   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    1.3160    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.7172   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -0.5614    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748    2.0921   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -2.3148    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    0.2969   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -0.7759    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -2.8042   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -2.1337   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -3.2045    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -2.1723    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -2.8389    0.3204 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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60997

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
26
44
67
63
33
11
18
57
46
74
83
9
58
31
38
40
70
88
54
8
75
17
49
15
34
29
51
7
22
77
85
50
60
14
19
52
21
48
20
30
76
12
36
53
79
41
45
68
47
27
80
5
35
64
72
73
82
43
16
25
10
37
55
28
86
87
89
65
42
13
4
78
39
90
2
32
61
81
6
24
66
3
84
62
23
71
59
69

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.2
31 0.15
4 -0.14
5 0.08
6 -0.14
7 0.66
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 8 9 14 15 17 rings
6 5 6 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000EE450000001A

>  <PUBCHEM_MMFF94_ENERGY>
59.0256

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411139108585197132
1100329 8 16538483588879322409
12363563 72 18408329881929976198
12506688 2 18342178877383612328
12824470 246 18410577262253858913
13296908 3 18411139117001110414
14251705 54 18412267216105554742
14251731 5 18409173220391839207
14252887 29 17489596662132545204
14350558 41 18409733945794684020
15196674 1 18408603664614861558
15352361 1 18408885126733336366
15375462 189 18059573649953823284
15422964 175 18342739568294908574
17834072 14 18411974733122058316
18186145 218 12540702513182436684
19141452 34 18412547613636070863
20201158 50 18412262813721508030
20261772 1 17988920098153033030
20281475 54 18409737265577589397
20403669 9 18408324406311176787
20626108 58 18040986363147398882
20645477 70 18262514930829935079
21250096 35 18343580728802079410
231179 274 9295291655427132844
23559900 14 18339073766864039140
2637199 183 9007060201291351298
26918003 58 18341041909546455912
3060560 45 12324506671600451848
4921388 177 15864366769460586523
5104073 3 18411418405860599625
5902787 121 18407757027998020776
633830 44 14707214283859247837
7364860 26 18048880985352747013
81228 2 17842293466394692872
9709674 26 18261397796656191347

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.45
2.46
0.98
2.17
0.08
0.07
5.32
0.76
0.18
0.1
-0.46
-0.09
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
721.638

>  <PUBCHEM_SHAPE_VOLUME>
186

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
