62017
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.5074    0.7404    0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -1.5622    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541    0.6595   -1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -0.3880    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.0670   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.7657    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177    0.9824   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.2884    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.5823   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -1.4870    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -2.4909   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    1.1601   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    2.3478    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    0.2470   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -0.9609   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -1.7343    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -0.8795    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    1.9512   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.1163   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -0.0569    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    1.2137    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -0.3059   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    1.3842   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.0449   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -2.9197   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -3.3120   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    3.1658    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    2.0722    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    2.6808   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62017

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
25
12
9
14
27
15
22
4
31
21
10
16
2
26
29
30
5
11
18
28
19
3
20
24
7
23
13
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
11 0.06
12 0.66
13 0.06
2 -0.57
3 -0.57
4 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F24100000008

>  <PUBCHEM_MMFF94_ENERGY>
27.8155

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18052819139470680063
100427 49 17545322337857934043
10702982 57 18114729469608159766
12138202 97 18343862225527829478
12423570 1 17175408929325187458
12716758 59 18272373074780399054
13024252 1 17314792012686607030
13380537 58 18343865528373497556
13839132 238 18272090444273070884
13898156 1 18114174289482581392
14617773 55 18042397105311672732
14817 1 13033865621833413639
15490181 8 18266178318763470843
15775835 57 17967822643074258268
16945 1 18270396217139911666
19837323 101 18272098179398323217
20511035 2 18266742385239999978
20653091 64 7851557038829212213
21040471 1 18339643334787213072
21524375 3 18266455408494410161
21930827 45 18202009823507256104
228727 97 17681006397831445228
23236772 104 17823424975141502704
23402539 116 18129361809068690213
23419403 2 16049516998601108443
23557571 272 17913487123702991568
2748010 2 18268164079549455087
305870 269 18052255094337703344
430814 3 18042422265061580032
5084963 1 18118101598750777837
7364860 26 17480579343845378613
81228 2 18268989967501022859

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.38
2.23
1.32
1.19
0.62
0.09
-1.71
-0.27
-1.75
0.1
0.35
0.07
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.335

>  <PUBCHEM_SHAPE_VOLUME>
144.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
