23617539
 OpenBabel05082101323D

 29 29  0  0  1  0  0  0  0  0999 V2000
    1.4065   -0.9300    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    1.4153   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.2541   -0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6258    0.3270    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -0.4947    0.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4864   -0.8998   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.9384    0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -0.8384    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.4155    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.6270   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.4396   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    0.2159   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    0.4033    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    1.2563   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.1104    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.8089    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.0061   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    1.5634    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.9909    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.8423    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -1.7358    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    0.3973    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.3378    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.0529   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -0.2864   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.6724   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    0.6251   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    1.2472   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.4999   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23617539

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
016860030000001C

>  <PUBCHEM_MMFF94_ENERGY>
14.8865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17775570831696982198
10751810 167 17312828160396859661
11062470 55 18408322185443306483
12162725 195 17775570831844831393
124424 183 18260543407565170587
12500047 106 17822007614448592827
12932764 1 17603861234642785179
13296908 3 18410861000847145795
13922767 16 18342733022712131744
14144814 61 18410294692281864763
14325111 11 18411419552854165811
17041 50 18333735718940909828
177051 138 15769775745062213759
17834072 33 15913322520693142276
18186145 218 18410012139347522955
190213 19 18131350821361032387
19422 9 14345793846815824497
20201158 50 18411700958979725731
20279233 1 18334571360657458219
20645477 70 18272371949383358550
20711983 171 15791725278908589423
20715346 28 18336549425178442059
22485316 2 18186519904112048114
23402539 116 14979672157078366889
23402655 69 18272645715141601645
3248919 1 15769506407863541343
57812782 119 18059853961036373881
93112 12 18409448111357368687

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.27
1.14
0.95
2.88
0.09
0.12
-0.07
1.1
-0.3
-0.06
0.23
0.01
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.329

>  <PUBCHEM_SHAPE_VOLUME>
133

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
