65492
 OpenBabel05082101303D

 53 53  0  0  1  0  0  0  0  0999 V2000
    0.6211   -3.0694   -1.1890 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    1.5568   -0.6992 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    2.6578   -0.6527 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871    0.5840    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -3.5672    1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -1.6809    1.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -4.6320    1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.6758   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -1.7644   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    5.7818    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    3.2530    1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -0.8792    0.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -2.0041    0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    3.1183   -0.5739 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -1.3480    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -2.9696    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998   -0.0846   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -0.5205   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.9852   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    1.7455   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.8448   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    1.2807   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -0.5723   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -1.4794   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -0.1606    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -2.2868    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -2.7984    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -4.3852    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    3.7702    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    5.2793    0.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0850    5.9916    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -1.8960   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -2.7878   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.7141    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.7477    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427   -0.4981    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134    0.5039   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -2.4283    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.9160    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -2.6396    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999   -3.6754    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -5.1281    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -4.5139   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    3.7092   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    5.4842   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    1.3283    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -4.1376    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -1.6081    2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -5.5384    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    5.8189    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    7.0739    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    5.6430    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    6.7271    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  5 26  1  0  0  0  0
  5 47  1  0  0  0  0
  6 27  1  0  0  0  0
  6 48  1  0  0  0  0
  7 28  1  0  0  0  0
  7 49  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 53  1  0  0  0  0
 11 29  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 44  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 32  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  6  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65492

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
5
7
8
3
9
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.68
11 -0.57
12 -0.73
13 -0.73
14 -0.55
15 0.3
16 0.3
17 0.09
18 0.09
19 0.08
2 -0.08
20 0.12
21 0.08
22 0.08
23 0.54
24 0.54
25 0.28
26 0.28
27 0.28
28 0.28
29 0.57
3 -0.08
30 0.34
34 0.37
35 0.37
4 -0.68
44 0.37
46 0.4
47 0.4
48 0.4
49 0.4
5 -0.68
53 0.4
6 -0.68
7 -0.68
8 -0.57
9 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 hydrophobe
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 donor
1 14 donor
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 17 18 19 20 21 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
0000FFD400000001

>  <PUBCHEM_MMFF94_ENERGY>
101.9059

>  <PUBCHEM_FEATURE_SELFOVERLAP>
101.524

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18121761851717137704
1100329 8 18409727340124524373
11456790 92 18261125101895602243
12107183 9 18336840770681589499
12160290 23 17987249828115537173
12293681 160 17977346531600996317
12553582 1 18340494477199749182
12633257 1 18263656224016611375
12788726 201 18262541245746657926
13140716 1 18411419526847225845
13692114 37 17760376487682693033
140371 6 18339360768862611500
14178342 30 18267027163394519710
14705955 166 17696995246935735312
14790565 3 17188991540620307109
14955137 171 17765172930621984876
15200665 1 18052247406430393147
15475509 84 18410022035089790737
15927050 60 16539898214000422980
20739085 24 18055093178688269311
21033648 29 16844193249661186731
21421861 104 18117844528100139550
21703447 108 17617662493990785931
21796203 349 17903946656866567354
23558518 356 17907296546858080479
23845131 108 17761215414791091129
3380486 145 17984113106051116180
376196 1 17267210320614289356
392239 28 18191012607650410810
463206 1 17897447409370543050
5104073 3 18337094693400690514
58807428 26 17401200076086960300
6679774 75 17034184194105626202
79837 15 18050007688375658873
9777508 108 18051706438030018915
9896288 288 18050851009499390947

>  <PUBCHEM_SHAPE_MULTIPOLES>
611.87
9.37
8.4
1.64
5.17
11.82
0.05
-10.61
4.94
-4.66
3.69
0.03
-0.8
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1191.013

>  <PUBCHEM_SHAPE_VOLUME>
377.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
