11095734
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.9016    0.6322   -0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2212    0.4738    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -0.6056   -0.8143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3611    0.6417    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4031   -0.3657   -0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4633   -1.9897   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    1.9850    0.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1631    0.1717    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.3411   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    0.0584    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5833    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.1880    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -1.8274   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    2.8786   -0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -2.7894   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    1.2675   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -0.6646   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.4148    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.1913   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -2.6355   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -2.3679    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    2.5732    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -0.4204    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    1.1192    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941   -0.3323    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    2.3006    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    1.5539   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.8561    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -0.3017    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.3291    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    1.9607    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    1.9907   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -3.2648    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.7506    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    2.3397   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    3.2714   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    3.7430   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -2.5447   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -3.8416   -0.3907 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  4  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  1  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  6  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  1  0  0  0
  8 23  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 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
11095734

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 7 10 11 rings
7 1 3 4 5 6 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
00A94EB600000002

>  <PUBCHEM_MMFF94_ENERGY>
59.1259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339074882948998068
11132069 177 18341599392360048026
11680986 33 18412268319917515459
12382932 28 18411974745943689418
12423570 1 10476203229905518138
12524768 44 18338510837731514934
12696612 119 18335704987257835040
13140716 1 18339356482611830824
13172582 1 18335692862728883816
13380535 76 18338505447695296975
14817 1 15613347336799576107
15076042 46 17833828652768289044
15490181 8 18265051516707800302
15775835 57 18411135878564250521
161256 15 18051689949908909092
16945 1 18272370836875656040
193761 8 18411697729127662279
20510252 161 17767966798057527536
20511035 2 18198054979383008004
20588541 1 18410853214271774654
21130352 189 18122345683579804151
21501502 16 18121216738567541888
2334 1 18050846912079335236
23419403 2 14287449138144987386
23557571 272 16398043626084225364
23559900 14 17983877833183074308
241688 4 17980198582700028050
25 1 18410571764664077636
2748010 2 18049434851312589676
353137 74 17183065185303540332
427121 178 16472977318991016419
5084963 1 18127686247726424416
63268167 104 18270962332405135019
7364860 26 18272365330627414254
81228 2 17044019854012058282

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.95
3.15
1.01
1.3
0.52
0.18
-1.12
0.37
-1.57
-0.61
0.29
-0.13
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
645.496

>  <PUBCHEM_SHAPE_VOLUME>
174.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
