21085
 OpenBabel05082101303D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -0.4559   -0.0750    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.6686   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    0.4565   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.1385    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004   -0.2556    0.2017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2136   -1.3364   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    0.9389   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -1.7485   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.3323   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.8807    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.1314    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.0120    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    1.7253    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.6474   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    0.3585   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    1.5307   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    0.2134    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218   -0.1536    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -1.6967    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -1.9714    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -1.4907   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    0.8806   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835    0.5631    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    1.9941    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -1.9182   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -2.2580    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -2.2448    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.3050   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.2869   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    0.9345    1.4374 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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  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
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
21085

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
12
25
23
5
6
19
3
8
15
18
7
10
9
11
4
14
22
13
24
17
16
20
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
28 0.15
29 0.15
30 0.15
5 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 8 hydrophobe
3 1 2 4 hydrophobe
3 3 5 9 hydrophobe
3 4 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000525D0000000C

>  <PUBCHEM_MMFF94_ENERGY>
8.7961

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.053

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260263045444243989
11062470 55 18333452036335028601
12500047 106 18412538817163162515
12932764 1 17060043831295249616
13690532 89 8358263644106496032
14325111 11 18410294692171211595
14445660 50 18342184349425207097
170605 34 18410575089554294626
17834076 25 18202002118726382081
190213 19 17632300081357142752
20201158 50 18334860519262089659
20279233 1 18187370917368914403
20645477 56 18260265218713617421
20645477 70 18271243798813478063
20711985 327 16660365900100958580
20828058 44 18409728478047855202
22485316 2 18410853252768250711
23402539 116 17676759942185804628
23402655 69 18412545388057067100
3248919 1 17560522794180871979
3312278 4 18343024402025793283
42 15 8430317943535099873
449060 50 18410859858454423181
58051976 378 18342175561679325052
581208 293 18334576841378651630

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
8.64
1.35
0.69
0.53
0.58
0
-1.86
0.23
0
-0.05
-0.06
-0.02
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
368.686

>  <PUBCHEM_SHAPE_VOLUME>
135.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
