583791
  -OEChem-04082401493D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0848    0.7744   -0.9113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3109   -1.3253   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.9719   -0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0293   -0.5703   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -0.4181   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    2.0260    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.7907    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    1.0661   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367   -2.3422   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -2.1228    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.0897    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    2.0875    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    0.5625   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -0.4390    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -0.9718    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.7139   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    2.8937   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.0290   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.0832   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    2.2275   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.8926    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    0.5616    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    1.0425    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    2.1416   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    0.5923   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -2.9126   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -1.8404   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -3.0636   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.9676    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.4895    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -2.5492    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -2.0554    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    1.2178    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.2101    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    2.9699    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    1.0298   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -2.0269    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.8832    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -0.4265    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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>
583791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
11
10
1
6
8
5
3
2
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
11 -0.15
13 -0.29
14 -0.14
15 0.14
2 0.14
32 0.15
36 0.15
4 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 9 10 hydrophobe
6 1 4 8 11 13 14 rings
7 1 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0008E86F00000004

> <PUBCHEM_MMFF94_ENERGY>
42.0746

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.233

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18270960129160862577
11578080 2 17972284508488921028
12382932 28 18413390912567236242
13024252 1 13118572774915418246
13083527 12 17124198350559364134
13172582 1 18116717313600890884
13538477 17 18187375345342936046
14251711 518 17908996739373531855
14617773 55 18408323315278148724
14761567 1 17683527612132426678
14817 1 9251206405661609556
15001771 113 18114468954261699054
15076042 46 18339367340315275164
15490181 8 17979096902066340125
15775835 57 18339091405751755705
16945 1 18188219705774673079
19868273 325 18199191865431247526
19930374 2 17465090553430334316
20511035 2 18194973061233321597
20645476 183 17750823041085022951
20871998 184 18342742909690066727
21501502 16 18198898291584684256
22112679 90 18269556198809588119
22344851 341 17832990442835247667
22802520 49 17841749298369738758
232386 152 18410293627256601748
2334 1 18050007997460180429
23402539 116 17988342820288653191
23419403 2 17401145427060483004
23559900 14 18130512938515314628
241688 4 15959784192347424137
2748010 2 17908141332491468845
427121 178 16982689756945549169
53812654 25 18412541028723186447
81228 2 18411980247691235434

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.12
2.59
1.3
2.21
0.01
-0.05
-0.69
0.74
-1.27
0.24
0.25
-0.06
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.283

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$