5355855
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.7885   -0.0948   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -2.0054   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.6804   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -0.2654   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    1.7895    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -0.1094    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -0.9220   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.3609    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -0.0915    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    0.3568    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.7544    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -0.9319    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    1.2783   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.3088    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642    0.9013   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -0.3923   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    1.1372   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -1.0620   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.2717   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    1.4966    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    2.6405    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    2.1658   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -0.5462    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940   -0.9200    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569    0.5452    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    1.4539    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.0284    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4724   -1.1672    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.8256    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.6710    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    2.2893   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -2.3143    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    1.6148   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -0.6854   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355855

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.03
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.06
7 0.66
8 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 10 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051B94F00000032

>  <PUBCHEM_MMFF94_ENERGY>
43.7956

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186801357872476125
11128504 68 14979956990904223352
11287383 113 18412545439596629121
114248 4 18413390938516387901
12236239 1 16805321098049377217
13533116 47 16878216481672858000
13955234 65 16343423926044119150
14123238 8 18131353016078673669
1420 363 18060144236485554542
14251718 22 18412262856882229439
15375358 24 18410296912590409739
15788980 27 15791729698065874885
15961568 22 17749675211455995724
17834072 33 18343581867147689453
17844677 252 18341901787679813417
19489759 90 17967531276982757697
200 152 17632578240988294657
20279233 1 18335427867277852851
20645477 56 18187083936655755757
20645477 70 18202005374174663662
21079973 296 18335424603213419179
21315763 129 18408600366254519220
22485316 2 18411702075839936831
23402539 116 17676482852249345037
23557571 272 18040148496316343133
23559900 14 18410573972446007864
239999 70 18202571666071434310
300161 21 18334571318124360655
34797466 226 18129955566701427332
3545911 37 18408044009138746149
4214541 1 18409731733918207437
5104073 3 18337395933326066259
522135 26 8718828687284522988
5283173 99 18336260137899553485
542803 24 16732704956167495196
67856867 119 17968945325934662428
77779 3 18411421696063958445
9971528 1 16805324388279136926

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
14.06
1.48
0.89
1.36
0.09
-0.01
-0.36
0.31
-0.2
0.04
-0.75
0.04
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.035

>  <PUBCHEM_SHAPE_VOLUME>
186.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
