24915
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.5611   -0.6505    1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.3993   -0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.2924    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -0.3509    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -1.3331   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    1.0925   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -0.0694    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.6851    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    0.3078    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.1197   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    1.2331    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018    1.3918   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -0.8601   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    1.4928   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    0.4461   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    0.7963   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748   -1.3334    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    0.3502    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.2429   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.3544   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.2180   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.8272    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.0873   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    1.4494   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -0.2514    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.7794    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.1426    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    2.0549    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    2.0522    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    2.0211   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -1.6753   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    2.5098   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    1.5882   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    0.3494   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5046    0.0452   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    0.6482   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  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
  4  7  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 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  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 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 36  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24915

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
34
41
43
37
19
21
12
22
8
23
24
15
28
26
16
1
5
20
29
36
17
9
30
40
25
7
31
3
11
42
35
6
27
14
18
38
39
10
4
13
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
3 0.28
31 0.15
32 0.15
36 0.15
4 0.14
7 -0.14
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe
6 7 10 11 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000615300000022

>  <PUBCHEM_MMFF94_ENERGY>
50.9647

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186799193071600981
10498660 4 18187358831241558501
11132069 177 18335133202557036713
11471102 20 18342741806342186544
11543360 7 18201153355604903083
12500047 106 18260551151254484138
12616999 72 11095879406713038730
12769317 202 17701812418163703088
12969540 114 18188193356498465751
13237642 15 8502367815437906388
13581323 91 11312057638792200250
13675066 3 17822019704760061665
13690532 89 13110960924736145441
13705890 14 11743838058105975770
13760787 5 17632303375459869978
1420 369 11671774996849330885
14252887 29 11169906174289071728
14289901 80 11891328776791082361
14993402 34 18059855086275646281
15239154 128 18261115170622957501
16752209 62 16845297081498041770
17834072 33 18341327872816829527
17834072 8 18342461421902138420
17862501 102 10447928356230826493
18186145 218 17748824129009100866
193927 3 12966844693294590157
19862831 5 16988843869396498771
200 152 17131833153112237104
20112054 13 16805602547546336837
20432913 95 9295285058331167973
20645477 56 18186804682097704043
20645477 70 18272658913460207086
20871999 31 18339918328911819591
21501925 9 10159694694476495754
21503847 285 17458068170575207180
22485316 2 18131914875342588330
22646028 1 14549020978744572540
231179 274 18259702285322483944
23402539 116 18260261975991696564
23402655 69 18412830187818473636
23557571 272 18260840335860813303
23559900 14 18333734590002814370
296302 2 17458065966913761201
4028521 119 18260543394917957349
4990 188 18343589538154549870
5104073 3 18409450310391148698
542803 24 15791737403606410668
633830 44 17967532384910233710
76465 3 13254525214874468444
77779 3 18411705404233804474
93112 12 18273495692999898811

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.84
1.51
1.09
1.84
0.13
0.01
2.7
2.46
-0.14
0.2
0.51
-0.05
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
643.403

>  <PUBCHEM_SHAPE_VOLUME>
185

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
