16206258
 OpenBabel05082101323D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.5908   -0.0240    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    1.2479   -0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.3372    0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7335    1.4794    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -0.9973    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.3198   -0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6447   -2.1980    0.3479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4218   -0.6974   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -2.1274   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    1.5030    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    1.2713   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    2.8186    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127   -3.5157    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.5135    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554    0.0693    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    0.4962    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -1.1033    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -1.0710   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.2920   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -2.1703    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.4489   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -0.6952   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -2.6262   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -2.6903   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    0.6290    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.5510    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    2.3815    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    2.0590   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    0.3367   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    1.3996   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    3.0115   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675    2.8951    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    3.6535    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -3.6043   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -3.5910    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -4.3678    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   -1.0199    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    0.5010    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.4168    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  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 16  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  6  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  1  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16206258

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
5
21
8
18
25
22
4
9
7
19
20
17
10
12
11
15
13
16
14
6
24
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.66
15 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 4 10 11 12 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00F749B200000005

>  <PUBCHEM_MMFF94_ENERGY>
47.5801

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410857667751914460
10382601 240 18055942933704899657
10702982 57 18269267040109712238
10922049 32 18268447882345595079
10980938 120 18409164406976159313
11680986 33 17762035667650419656
12326174 3 18200326415470756999
12423570 1 13017611017627998970
12532896 13 18125444356518244600
13134695 92 18051396384488711477
14181834 199 18198043799198223023
14817 1 12285285691509590326
15490181 7 18340767160303908127
15502708 68 18410291414958138706
15775835 57 18270963556513291577
15906896 17 17767125671694174078
16945 1 18339354150259894483
17841504 4 18192715540475887747
18186145 218 17988372554020448597
20645476 183 17970642998068896884
20645477 70 18337103468013354071
20711985 344 17474402742845023974
21130352 189 17977935787896496559
21524375 3 18200311164121029597
21731228 192 18267300013733748784
23402539 116 17407661274516001166
23419403 2 17539380173526596342
23557571 272 16897364815814867212
23558518 356 17838335546545969909
2748010 2 18338241560667685678
276578 36 18341901821780582264
305870 269 18410844478034098400
3060560 45 18412266163785774421
31174 14 18336561412922684827
430814 3 18200874079635519827
458136 41 18191613967116038715
528862 383 18410847729203100211
7364860 26 18339644434383295347
81228 2 17476358773804074923
81539 233 18334860532463392165

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.38
3.29
1.21
4.01
2.53
-0.28
-2.71
1.22
-1.99
0.3
-0.02
-0.01
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
586.81

>  <PUBCHEM_SHAPE_VOLUME>
177.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
