5368821
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.6503    0.0401    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -0.3819   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    0.6553   -0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.3391   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.7141   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.0853   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -0.7273    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -1.6320   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    0.6912    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.8942    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    1.2090   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.2999   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.6605   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -0.9305   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    0.5895    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.6216   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.5527    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -0.4208    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -1.8015    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -2.4632    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -1.5315   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -1.9056   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    1.5493    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.7055   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.1806    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    0.0077    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5368821

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
4
7
6
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.14
11 0.15
12 0.15
13 0.15
2 -0.14
23 0.15
3 -0.15
4 -0.15
5 -0.15
6 0.14
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 8 hydrophobe
3 1 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051EBF500000008

>  <PUBCHEM_MMFF94_ENERGY>
20.3008

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18341338850848131646
10857977 72 18040435511768801021
11062470 55 18334573547159808621
12932764 1 16701726190279873228
14252887 29 18333740108449980491
14325111 11 18272368650747754519
14993402 34 15769773572120212537
15375358 24 18186516609708322341
15775835 57 17561079228394592284
170605 34 17489870466397943692
177051 138 16225758602006110576
190213 19 16487257685675416184
20201158 50 18260267451505332403
20279233 1 18187367627276279051
20528008 55 18410008849318217011
20645464 45 18186799188502197121
20645477 70 18200869565646374543
20711983 171 15195299589977837337
20715346 28 18335143072275572174
21293036 1 11455893585116174632
22485316 2 18412259532688429239
23048698 100 17489871518242976971
23402539 116 17313369150678434087
3248919 1 18040723558135145517
449060 50 18343021129039290853
581208 293 18410291423637899926
81228 2 17678181499115231821

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
7.06
1.18
0.99
0.71
0.31
0.19
-0.65
1.07
-0.93
-0.09
0.26
0.09
0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.284

>  <PUBCHEM_SHAPE_VOLUME>
128.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
