21630
 OpenBabel05082101303D

 47 47  0  0  1  0  0  0  0  0999 V2000
    1.6612   -0.8243    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    0.7243   -1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    0.1458    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -0.8921    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4181   -0.6237    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.3634   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.8420    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -0.3662    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    1.8019   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -2.9109   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    3.2613    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545   -0.0163   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.1902    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    0.5037   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    0.4100   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.7026    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    1.4337   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -0.7915    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    1.3450   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    0.2324    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4487   -1.0190    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -0.3287   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643   -0.9192   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.2489    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -2.4757   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -2.9988    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    0.9298    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    1.1447    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.7273    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.7561    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    1.5286   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.7224   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993   -2.9706   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -2.2814   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -3.9211   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.5794    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    3.4194    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    3.9009   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.8774    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.1985   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.5318    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    2.3088   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374   -1.6846    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7060    2.1456   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -1.9268    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771   -1.0860    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -0.9207    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  3  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21630

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
12 0.71
13 -0.14
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.28
3 -0.36
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 7 9 hydrophobe
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000547E00000024

>  <PUBCHEM_MMFF94_ENERGY>
54.4336

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040995184868066504
10638233 991 17632296812782081905
10673678 19 18267590285595408808
10835480 77 18336819802097355717
11287383 113 18334573538522239040
11719270 70 12107776411090038632
12516196 113 18334012791955884973
12596602 18 18411139104591157537
12730499 353 18413388731420493930
13073987 5 18201720596214842113
13533116 47 17775284924362007994
13955234 65 18201430356091160138
14251732 16 18260546753487281473
14251764 18 17988924501058487111
14341114 176 18343584014689398627
14461889 52 18114462361486984970
14933364 13 18410011031003627209
15183329 4 10231765508481971252
15716309 27 18412542115977744147
17844677 252 18339928099856734316
19427546 62 18411698833688598754
1979834 28 18412538830554830380
20369508 70 8214145171071313504
20645477 70 18130505215795468310
21130935 74 18341618088442890915
21267235 1 17968105205510813155
21641784 216 17131846356227555568
220451 1 17275098440480815455
2297311 6 18262243214388049821
23081809 10 17203322287281217301
23522609 53 17417550080407128217
239999 70 18340205190294711286
34797466 226 18411703183809461446
4073 2 18041001790337967955
4325135 7 17967534592934711870
4340502 62 18272082795543179446
444735 82 18040999565614084564
5104073 3 18113897117889444441
542803 24 16271921610646413147
59682541 35 18040997401314024896
6025842 7 18272934908628191486
90127 26 18261118417633895432

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
20.17
2.46
1.01
15.24
0.25
0.06
2.18
-2.9
-5.89
0.7
-0.45
-0.24
1.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
825.57

>  <PUBCHEM_SHAPE_VOLUME>
245.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
