74879
 OpenBabel05082101303D

 35 35  0  0  0  0  0  0  0  0999 V2000
    3.5066    1.0164   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.0300    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.0073   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    0.7658   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    0.6123    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -1.4499   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    1.2079    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -1.2032   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    1.2284    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.1826   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    0.0332   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    2.5462    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -2.4791   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.0547   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -1.1129    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    0.7275   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    1.8243   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.3577   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    1.6679    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.5682    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    0.0929    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634   -1.4059   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -1.9638   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -2.0723    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    2.1408    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -2.1651   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    2.5548    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    2.8083   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.3511    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -2.8246    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -3.2710   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.4877   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -1.8595   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.5080    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.6951    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74879

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.14
11 0.09
12 0.14
13 0.14
14 0.42
15 0.06
2 0.14
25 0.15
26 0.15
3 -0.14
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001247F00000002

>  <PUBCHEM_MMFF94_ENERGY>
66.2085

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411408510377547419
10130415 120 18334853905439604914
10219947 1 18410011026840190850
10608611 8 18334570265694148277
10967382 1 18338799030253243894
10980938 120 18410011039772734390
11132069 177 18410846647145544346
11471102 20 18410569578668096861
12032990 46 18411704249082988478
12251169 10 18342468019383270771
12382932 28 18342742875372435451
124424 183 17968086487209776907
12654215 9 18262789679676941716
13140716 1 18340487897071811880
13221675 6 18412825789312987710
13581323 91 15285368331287732163
13760787 5 18334861610273395124
14144814 61 18413952784489134473
14251717 144 18411976957725473535
14289901 80 16660369224310849113
14325111 11 18410011060967840117
14993402 34 18413390955733200004
15196674 1 18410292523075486126
15219456 202 18187364290339709325
15309172 13 18412549807789482651
15375462 189 18335706022313402795
16945 1 18412546491879375821
17844478 74 17895202090740634221
18186145 218 18342744047840640708
19026448 4 16443067196589683792
193761 8 17618785760733580910
200 152 18130779106017735087
20201158 50 18336262362428284039
20511035 2 18119817060460503494
20645476 183 17824277088321694254
20645477 70 18335695001464504111
20671657 1 18122068860280080652
21267235 1 18411708663977293206
21501502 16 18338240495589623331
21639500 275 18340194288934055965
2334 1 17979634859525749756
23402539 116 18272079470979659462
23402655 69 18268131090797406429
23463225 33 18408884006147506474
23493267 7 17386282099853218713
23559900 14 18199481029623790876
25 1 18408324388656099276
2748010 2 18122627420512622564
3071541 158 18261108573637684684
5104073 3 18410011048135699697
528886 8 18412259566747396250
53812653 166 18342174492301130992
63268167 104 18411418388917957161
633830 44 18059586792596077172
7364860 26 18270398437770249400
77492 1 17703788089859458919
81228 2 17330553142334803163
8809292 202 18187368752763692555

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.29
2.21
0.86
1.11
0.03
-0.05
-0.48
-0.17
-1.08
0.04
0.61
0.12
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.274

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
