84328
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.4923   -1.1501   -0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    0.1932    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.1645    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -1.0556    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.3568    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.0547    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.3298   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.0815   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -0.0147   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    0.1108   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    0.0774   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    1.1241    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.1208    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.2294    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -1.0319    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -1.9804    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    2.3135    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905   -2.0093    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    2.2582   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.0300   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9012   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -0.2011   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    0.0900   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -0.7607   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    1.1298    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    1.9886    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84328

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.29
12 -0.3
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
4 0.28
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
6 3 5 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000149680000001D

>  <PUBCHEM_MMFF94_ENERGY>
34.3785

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 17775568641458872533
10857977 72 14562531752394924527
11031198 65 17967255282141671610
11132069 177 14562536176126772049
11401426 45 18341891914082191088
11471102 22 9943813287460559916
12251169 10 8286198348822746384
12932764 1 17240471512007394491
13296908 3 15338827716301636423
13380535 21 17822014215633991907
13549 16 17988642952418505493
13693222 15 9439404640058106949
13764800 53 16153715318831023681
14943859 89 16732984227894424896
15775835 57 18408605872259570543
177051 138 9079116669805332521
17834072 14 12463566258088277411
17844478 74 17168145607320797309
18186145 218 18259981548501813423
18619055 16 18060420239578997414
20211469 26 11527948950018564173
20281407 28 13470694762513861764
20528008 55 10303806579759554117
20645476 183 17988640834783676215
20653085 51 18335140916502637417
20671657 53 15841552980825438659
20711983 171 18273213063278606077
20711985 344 15194744336558513315
20828058 19 11600008756196771085
21119208 17 18131354093988955500
21501925 9 10231754478884434415
230 275 16370993114288312174
23402539 116 17313373556882317398
23402655 69 18412262796552636629
23590187 214 8718536212300572277
25 1 18259987050228423122
276578 36 15719388408526894408
528886 8 18408320008005637850
74978 22 17632291332577222219
8030462 33 17775013396539630378
81228 2 14260810389729227499
93112 12 18342736355575000911
9882013 296 11241975875560056545
9939556 21 18343295998361542735

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.47
1.4
1.01
2.96
0.1
-0.02
1.46
1.36
-0.43
-0.05
0.32
-0.05
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
485.727

>  <PUBCHEM_SHAPE_VOLUME>
141.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
