61517
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.7852   -0.6889   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.4154    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.1724   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.3850   -0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6611    0.9051   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    0.3572   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    1.3793    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    1.0225   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -0.8030    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    0.5158   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.3098    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -0.3377   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -0.6504    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.0181   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.8839   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -0.7697    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    0.8756   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    1.4625   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.6192    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.8768    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    1.9451    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    2.1556    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    1.9324   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.3408    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    1.0296   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653   -2.2144    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6461   -1.0441    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -0.6979   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -2.1024   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -0.7412   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  6  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  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61517

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.66
13 -0.15
14 0.06
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
4 0.28
5 0.14
6 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F04D00000042

>  <PUBCHEM_MMFF94_ENERGY>
43.3528

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17894919511857082193
10912923 1 16226048885892257692
11128504 68 16298676048628618518
11543360 7 17313395538656800588
12032990 46 18412547617160885340
12236239 1 15646771180724895061
13675066 3 18272928340916105928
14123238 8 10807933769106592137
14251718 22 18041003968355456252
14252887 29 17703793596397974630
14386348 63 18411984654296246951
14455015 7 18131359583242217374
15242439 84 18409444774241717269
17804303 29 18260831522809344605
17834072 33 17022908977302954134
17834074 16 18410012139152603790
17870717 6 18261120642701443271
18186145 218 16081364211075723973
1986462 14 18113899355725257925
200 152 17561078107956637205
20279233 1 18411984658633366751
20325693 3 17676492731169978359
20432913 95 17561367266250259846
20645477 70 17917428679815591686
20871999 31 17603868892569558573
2215653 11 18411975837197646631
22485316 2 18186516596781339442
2297311 6 18261121755092457821
23175994 123 18202567280567102417
23402539 116 17022895744508676247
23402655 69 12757143584675963274
23403322 49 18409450271694458379
23557571 272 18263932046609976844
23559900 14 18334291002293454444
26918003 58 18273494580682458091
300161 21 16443062816092248710
42 15 14620799279865421796
4214541 1 18259702281212379909
542803 24 15123791794603171816
573450 72 17385991854373818257
77779 3 18260550038810176228

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.17
1.25
0.95
5.02
0.01
-0.02
-2.48
-1.14
-0.28
0.1
0.36
0.01
1.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.017

>  <PUBCHEM_SHAPE_VOLUME>
161.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
