6427110
  -OEChem-09232504213D

 29 28  0     0  0  0  0  0  0999 V2000
    0.0443    0.1780    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.1524   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.3173    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    0.7750   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    0.1729    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.7630   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.4295    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567    0.8586    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -1.3097    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.0048   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    0.8187    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.4274    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.2041    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    0.7168   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.8663   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    1.8507   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.3355    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -1.8477   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.2634    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    1.4709    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    0.4265   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    0.7500    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    1.9292    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973   -1.8138   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.7835    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -1.5064    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -1.0114   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.4546   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    1.8523    0.3467 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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
20
30
53
58
28
17
52
7
34
5
19
42
55
33
15
9
60
35
21
13
38
37
16
25
26
31
10
32
44
46
18
43
50
24
23
54
56
39
59
11
2
27
47
51
29
8
41
6
14
61
3
22
49
40
48
12
45
57
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.3
16 0.15
2 0.14
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
4 -0.29
5 -0.28
6 0.14
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 6 hydrophobe
3 5 8 9 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006211E600000001

> <PUBCHEM_MMFF94_ENERGY>
13.2454

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17603586322312825161
124424 183 10447928381884449294
12500047 106 18412821383246241163
12932764 1 17202746138371153193
13214271 11 18409164433099267735
14123238 8 18409165532558277700
14445660 50 18411142411715767113
14993402 34 15697996336303967297
15048467 5 18412546488012118313
17834072 33 17989198274731503445
17834076 25 18412825776902865425
18186145 218 17560508590998356912
190213 19 17060340729531110312
20279233 1 18334018272360489459
20645477 56 18187360987911259717
20645477 70 17916303844622970543
20711985 327 16660366991085903383
20828058 44 18334857229448983643
21119208 17 16057161718175497480
22485316 2 18261108556621072659
23402539 116 17458056084157122454
23402655 69 18130786737335817324
23557571 272 17531247188842055308
265663 24 17603297168367099738
2916195 48 17916574475350525720
366044 4 18411698812076332938
42 15 9151172060435256409
42788 4 18412825789460752160
449060 50 18409451367000653365
57812782 119 9007053569808994849
58051976 378 18410573976582713310

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
9.8
1.27
0.73
1.69
0.55
0.03
-2.56
-0.66
-0.18
0.02
-0.11
-0.02
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.708

> <PUBCHEM_SHAPE_VOLUME>
143.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$