10223
 OpenBabel05082101303D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -1.1188   -0.9337    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2025   -0.1268    0.8421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2670   -0.0085    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.1898    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.5737   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    1.2274    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.7997   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    1.7530   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -0.9699    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.0664    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -0.4262    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -2.4594   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -2.3699   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    3.0768   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.2448   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.7383    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411    0.1492    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    0.3301    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -0.5230    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.8095   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.9988    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.9741   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    1.6688   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    2.8190   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -2.0204    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.4525    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    1.3355   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -3.1641   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -3.1040   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.9119   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -3.0772    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -2.9481   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647   -1.7223   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    3.8639   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    2.9205   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    3.4502   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -1.0799   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -2.3173    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -0.9652    0.5854 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  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 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>
10223

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
11 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000027EF00000005

>  <PUBCHEM_MMFF94_ENERGY>
37.7275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.241

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17773858969418135169
12138202 97 18120372051718219206
12202030 40 16629148574723895068
12423570 1 10943236303051287217
13024252 1 16732994089149873219
13140716 1 18411143549380915059
13380535 76 17757830026857563785
14251711 518 18334288764857885226
14817 1 12491115187621011353
15001771 113 17837210742082731851
15490181 7 18263914445738791976
16945 1 18188207593951184728
19868273 325 18336543931688488504
20511035 2 17826514353522853408
20645476 183 17099213834762465114
20871998 184 18337962177234592145
21296965 12 18046065956427966789
21501502 16 18411139177531683080
21524375 3 17683234772719788257
2334 1 18266181818956030424
23388829 49 17835800076980007728
23419403 2 16898700537279116441
23552423 10 17331961037157513879
23559900 14 18054786184155881530
238 59 16887192726450061237
241688 4 18337383967293939025
25 1 17471004783426709332
2748010 2 18337391642337238641
3060560 45 17688011025466377205
6338986 31 18053653952243027983
69090 78 18340200787124557688
6992083 37 18269571549138443473
81228 2 18337664329821288177
90525 40 18266181638746764982

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.38
3.12
1.01
3.14
0.62
0.03
-1.29
0.12
-1.58
-1.34
-0.39
-0.09
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.936

>  <PUBCHEM_SHAPE_VOLUME>
176.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
