72300
 OpenBabel05082101303D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.7097   -2.3504   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    2.3504   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -0.4243    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874    0.4242    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.6695    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.6695    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.1314    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.1314    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.7808   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    1.7808   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -0.0759    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0759    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -2.0259    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.0259    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -2.5816   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.5816   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    0.4498   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -0.4498   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618    1.7335   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -1.7335   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    1.1476    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -1.1475    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.8307    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.7136    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    0.8308    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675   -0.7136    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -2.6607    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    2.6606    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.6399   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    3.6399   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192   -0.2702   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    0.2703   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.2963   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    3.2962   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986    2.0442   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044    2.4917    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -2.0442   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1046   -2.4917    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72300

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.08
11 0.28
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.29
18 -0.29
19 -0.3
2 -0.53
20 -0.3
21 0.15
22 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.15
36 0.15
37 0.15
38 0.15
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 19 hydrophobe
1 2 donor
1 20 hydrophobe
6 3 5 7 9 13 15 rings
6 4 6 8 10 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00011A6C0000000B

>  <PUBCHEM_MMFF94_ENERGY>
63.0406

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17486754540154246592
116883 192 18412833469263275628
12011746 2 18410575037418438823
121448 382 13973968722917750661
12403259 226 18125155198483273601
12553582 1 18334847321481996298
13140716 1 18338797947694612873
13544592 145 18343019991199829656
13583140 156 15123499367834766430
13675066 3 18338797947699894202
14022347 108 18114179740202411856
14790565 3 18408329869224883724
14866123 147 17696205707651368418
15099037 51 18410292505932559783
15196674 1 18338517563639595112
15256400 18 18412827983999240448
15420108 30 17409664150741567409
15442244 35 18267022941167191992
15531645 54 18411982438119294497
1601671 61 18334856082618992445
17349148 13 17775011206021854729
17492 89 18123471854149532722
17804303 29 18342181102382380498
1813 80 17676204710721202628
18186145 218 17531516715298836738
19141452 34 18272651277039821262
19591789 44 18123191204059133354
21267235 1 18337680809874956043
21279426 13 18194402195175113197
21307412 95 18058185963607044358
21521239 73 17987782099655451823
21709351 56 18411411826577194287
21859007 373 18116972452018322164
2215653 11 18131637755584223894
23184049 59 18336828683756953073
23402539 116 18272925029686205493
23463225 33 18266459987135048658
23559900 14 18059575849520515080
2748010 2 18050568447716229223
3004659 81 18260834774722248958
335352 9 18410855447243260311
34934 24 18334848442109368186
437815 12 17774449287493619718
5104073 3 18266459986781537304
532947 4 18199475376476404823
56616090 46 18259984838837327619
59755656 215 18339081467223813230
6138700 20 18338801096412692286
6328613 192 18335709372810464724
633830 44 17531805878172055224
7164475 11 17837763792226473335
9709674 26 18121502620344728954
9981440 41 16969416903320185192

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.54
2.85
0.79
0
0
-0.03
0
0.97
0
0.55
0
0
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
855.872

>  <PUBCHEM_SHAPE_VOLUME>
221

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
