11006
 OpenBabel05082101303D

 50 49  0  0  0  0  0  0  0  0999 V2000
    0.6924    1.3991   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    1.0467   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    0.2006   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    2.2597    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    0.6210   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    1.9180    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.5454   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664    0.8735    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -1.2908   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    0.5624    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -0.4107    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -0.5001    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -1.1369    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -1.8681    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -0.2471    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766   -2.8821   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    1.8295   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1779   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.3018   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    0.5717    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -0.2404   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -0.5653   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    3.0185    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    2.7131   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.4003   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    1.0780   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    2.8388    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    1.5558    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -0.1656   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -1.2679   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    1.2316   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -0.0457    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -2.1303   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.7338   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    0.2306    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    1.4822    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -0.0379   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    0.4659    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7273   -0.5998    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1396   -0.1523   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -1.5414    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.9919    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -2.2307    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435   -1.8027   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    0.1509    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.5960    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419   -0.8161    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3634   -2.5621   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882   -3.0154    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -3.8540   -0.5307 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 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11006

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
5
19
22
21
4
23
11
15
9
13
18
10
16
12
2
8
20
14
7
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 15 hydrophobe
1 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00002AFE00000005

>  <PUBCHEM_MMFF94_ENERGY>
-3.0005

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 12612749121232136788
10447042 23 17022629658911470510
10753850 27 18334863848710875107
10803635 8 18186241723955307621
11088757 655 18270672203439068755
11809386 21 18260553338315490699
12390115 104 10881393236981985079
12523318 42 18201721713333704393
12555020 224 15936417718868012184
12670543 26 13479134579398505900
13075007 39 17775278383353455920
13533116 47 17530688710572411932
13955234 65 14692023405878318212
14251740 57 18043813079242700554
14251751 18 18343865524068162803
14251752 14 17749109959758168997
14428016 204 11383849164624470771
15183329 4 13551468137985953908
15188451 53 18334851701768116360
15519825 34 18263345010880977362
17857418 61 18041002829714394889
18785283 64 17417521540328516152
20621476 78 16733260171285658992
20621476 91 18343580754745878431
20645477 70 15068919542239458788
20843269 155 18412266168365935519
21315763 87 17703796924512871591
21315764 119 8502374477523403400
21585480 29 17059765741069826095
21728266 224 18333450911095873033
22061861 79 15068347808354990362
3014063 24 17313376778630198202
312425 54 17773890717942785899
32948 21 10881406447932486164
5104073 3 17416976019193424354
5283384 97 16515681105326072930
57583515 39 15864072031946885064
59682541 52 14851872664954638827
6443934 186 18271522113237584264
7062679 6 9655578487635023047

>  <PUBCHEM_SHAPE_MULTIPOLES>
329.27
18.66
2.42
1.89
1.3
0.68
0.44
13.08
7.91
4.59
-0.07
-4.65
0.17
-1.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
585.398

>  <PUBCHEM_SHAPE_VOLUME>
214.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
