16204499
 OpenBabel05082101323D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6439    1.0676   -0.5697 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -2.4291    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.3614   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.6024   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.3415   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.6203   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.3047   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    0.4381    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    0.3243   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    0.4579    1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100    0.4006    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221   -1.6818    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.6375    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    1.1483   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -1.1463   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -1.1466    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.2442   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.5006    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286    0.2800   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.5214    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    0.4166    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -1.8090    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.5697    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    0.9081    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    1.8486    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16204499

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
11
21
14
19
8
25
18
24
17
26
20
28
15
16
2
30
23
7
9
13
5
10
27
3
29
12
4
31
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.46
10 -0.15
11 -0.15
12 0.5
13 0.23
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.06
3 0.03
4 -0.12
5 -0.18
6 0.37
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
6 3 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00F742D30000000B

>  <PUBCHEM_MMFF94_ENERGY>
41.8905

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18114752533598538854
11543360 7 16630525176071988956
12119455 92 18040708178078700468
12491281 212 17489598878166942576
12932764 1 18341610365405468229
13581323 91 13912331174405661341
15207287 21 17167581613684931499
15219456 202 17531248296985776063
15309172 13 18187653517526673828
15775835 57 18410293614102713606
15852999 172 17385720262243443163
16945 1 18339356349288437727
18175812 5 17458633293449575758
18186145 218 18341898484928609924
19422 9 17632860793553462343
201361 129 18127424353505538569
20201158 50 17386013814873827267
20279233 1 17458067040892968565
204376 136 18261677073004999468
20645476 183 16487257672859216788
20653085 51 17060071371005366232
22079108 93 18272098248529075179
22094290 60 15267344028541577725
23236772 104 17989487428956829817
23557571 272 16950861201977035031
23559900 14 16153989028670497394
2748010 2 18189353371125337746
474 4 18058442274275350096
6333449 129 18339365296090430686
77492 1 17917991633573135541
81228 2 17829613112572026178

>  <PUBCHEM_SHAPE_MULTIPOLES>
265.51
6.18
1.61
1.27
1.11
0.87
-0.04
-2.59
0.18
1.14
-0.41
-0.49
-0.26
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
529.908

>  <PUBCHEM_SHAPE_VOLUME>
157.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
