11264633
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
    1.1212    0.6579   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -1.1044    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.2034    1.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.6637    0.6170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1454   -0.1759   -0.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5993   -0.9420   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.2037    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.7654   -0.8724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7188   -0.9324    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.9111   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -3.0741   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    0.6444   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2015    2.7434    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    2.7383   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.6477    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    0.6902   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.0043    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.6004   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -0.2270   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.3639    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -0.9526    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834   -2.0532   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -1.5745    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.2000   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    1.6330   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -2.9147    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -3.6936    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -3.6517   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    1.4754    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906    2.9403    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444    3.7130    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    2.2649    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    2.8616    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    3.7606   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    2.4125   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.6580   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524   -0.1555   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    1.6023   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  1  1  6  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  1  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11264633

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
13
14
3
24
4
22
5
16
2
17
23
26
10
7
25
15
12
6
21
20
18
11
1
19
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
12 0.34
15 0.66
2 -0.43
3 -0.57
5 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
3 10 13 14 hydrophobe
5 1 2 5 12 15 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00ABE2790000000E

>  <PUBCHEM_MMFF94_ENERGY>
41.0532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17478041666560341605
12423570 1 14861753202680006549
13024252 1 17531247300558644591
13538477 17 18409164441436208846
14617773 55 18334566936988732384
14817 1 14652590176766392667
14993402 34 18341614875490355191
15001771 113 18122345949867938999
15076042 46 18410009892736963035
15375462 189 18044378455145521827
15490181 8 17834678197442135477
15906896 17 18411136888271844851
16945 1 18272087214341411843
19868273 325 18340208595422587644
20511035 2 17767678365197075191
20645477 70 17045131456174369863
20711985 344 18272653475677753799
20871998 184 18338245838587111377
21041028 32 17836104629322135851
21501502 16 18261958436154467344
21524375 3 17912355429706113321
22112679 90 17841172239596306237
23236772 104 18186810192066205672
2334 1 18337958887268472933
23388829 49 18263365961235476756
23402539 116 18198602390355872741
23419403 2 14949449962543686176
23552423 10 17689992766642727327
23557571 272 18059857277421383712
23598294 1 18410299077216880608
2748010 2 16533133369372245548
305870 269 17335051261621152121
3071541 250 17620765311086662367
34934 24 18337672043588020945
427121 178 16482241636773941315
54338 74 18339919415564509767
5845 1 11424905447636325687
7364860 26 17262438912611604087
81228 2 18271231790147714891
90525 40 18337672988523056566

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.16
3.04
1.19
3.12
0.93
0.03
-0.6
0.34
-2.23
-0.1
0.2
-0.15
-1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.543

>  <PUBCHEM_SHAPE_VOLUME>
179.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
