5355130
 OpenBabel05082101313D

 47 47  0  0  1  0  0  0  0  0999 V2000
   -1.6995   -1.2857   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    0.7017    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285   -0.3492   -0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -1.3940   -0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0584    0.0190   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -1.7262    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232    1.0945   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.5797    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    2.4891   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6837   -1.6706   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570    3.5569    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4746   -0.5505    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.3089    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.1365    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -1.1263   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213    1.2361    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -1.2896   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    1.0730    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -0.1899   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459    0.8171   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9863   -2.0984   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.0181   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.3246   -1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -1.0803    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -2.7458    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239    1.1331    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736    0.8641    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.6275    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -0.9822    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    2.7785   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    2.4589   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888   -2.3805   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8565   -0.6808   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5731   -1.9460    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4156    3.3212    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    3.6398    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6843   -1.4518   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.2112    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -2.0137   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    2.2276    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -2.2764   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7748    0.5068   -0.5672 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  0  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>
5355130

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051B67A00000032

>  <PUBCHEM_MMFF94_ENERGY>
56.0259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

>  <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335137609177502171
10670039 82 18333443236253195685
11315181 36 17603870039573772111
11646440 116 14273459176359335414
11719270 70 18343298159722505870
12091667 2 18333734632293000435
12107183 9 17902220118789373315
12166972 35 18337956791430440752
12403259 415 18060128860571207009
12616971 3 14261348098349253851
13073987 5 18334010575520840355
13668630 136 17274829089864751542
13885169 127 18409729552253824808
14251752 14 18411696556754123072
14251764 18 18040995154924523482
14251764 46 18334011730677125610
14933364 13 18411139142723441332
15183329 4 18334571326260686170
15716309 27 12967134921462012166
15778101 99 18339080394109833793
17844677 252 18410298037945648821
19489759 90 18187364346274757739
200 152 17917712413438658530
20621476 66 18338239250260526337
20645477 70 18272937111529975094
21150785 3 17894911866636116206
21236236 1 18410855452356015153
21267235 1 18342182210194071875
21279426 13 18269840817623374766
21315763 129 18410292544571636100
21315763 28 18408321116307796566
221357 26 18341607161918904601
23081809 10 17821443539313668026
23198884 109 17894629262220078899
23402539 116 18411697673166155580
23536379 177 18334856108605087162
23559900 14 18202277013829130456
23569943 247 16444731758726739282
29717793 49 17704079491133396828
3004659 81 18410291441382096242
3545911 37 18412263977926988866
4073 2 18186245026173722290
4214541 1 18410573985452215985
445580 37 18408895035655366292
5104073 3 18114175298641816675
5283173 99 18411697660492484289
531348 171 18271803497845947319
542803 24 16660361493891923098
6327066 14 18117551826744231365

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.56
20.61
2.52
0.8
15.31
2.13
0
2.34
-3.66
-6.13
-0.03
-0.35
0.03
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
825.266

>  <PUBCHEM_SHAPE_VOLUME>
246

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
