288227
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.7272    0.3977    0.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8660    1.3378   -0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6780    0.9238    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.0132   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.0491    0.6276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3618   -1.8375   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.6918    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -1.4554    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.3562    2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -0.7072   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -1.4903   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    1.7386   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    0.3094   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.5939   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    1.2930    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    2.2750    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    0.9879   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    1.9497    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    0.3430    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -1.7289   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -2.9012   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    0.6320    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    1.3312   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -2.1069    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -1.7139    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -0.1178    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3705    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -0.1995    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.2753    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.6156   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -2.4896   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    0.8723   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.3970   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    2.2971   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.2190   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.6214   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -1.6085   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    1.4733   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649    1.9416    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  1  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  1  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
288227

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
4
6
3
8
14
11
13
10
17
5
7
12
16
18
9
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.29
13 -0.28
14 0.14
15 -0.3
31 0.15
38 0.15
39 0.15
4 -0.28
5 0.14
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 4 7 10 11 rings
6 1 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000465E300000004

>  <PUBCHEM_MMFF94_ENERGY>
40.3573

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.165

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18129934594697971447
10608611 8 18410012177770366793
10922523 26 18408045117034456860
12423570 1 14232375279614947842
12491281 212 18261684769164491629
12932764 1 17489585705871387451
13380535 76 18410854377823160298
13571099 22 18059581260867830918
13705890 14 15698001863837239108
14115302 16 18272940422437446621
14181834 199 18343023281192459446
14648413 74 18261682583168562792
14993402 34 18336555936612606934
15219456 202 18336555992099145595
15775835 57 18060699485641735381
16945 1 18261120651211970506
18186145 218 18261390014491708831
200 152 17560799909765848766
20201158 50 18343025454145373358
20511035 2 18342175626167508118
20653085 51 17968390042460499009
21501502 16 18263087776119156351
22802520 49 18341337798222460939
231179 274 17385712582968479525
23402539 116 18337662036519839276
23402655 69 18272650104445099813
23419403 2 15243894967452132469
23493267 7 18113340833566725051
23559900 14 18059861710091435672
25 1 18336548196981357995
2748010 2 18267877261791845986
296302 2 18130786780649474248
3060560 45 18188198823849642359
3286 77 17631716249393924261
528886 8 18409449180514049178
74978 22 18113336452731737651

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.74
1.8
1.28
2.82
0.21
0.21
-1.05
-1.23
-0.3
-0.34
-0.08
-0.23
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.581

>  <PUBCHEM_SHAPE_VOLUME>
177.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
