75715
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.8091    0.4940    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    2.7200   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    0.3523    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -1.0815    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -0.9231    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    1.4693   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.0357   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.3111   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.6980    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -2.4449    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.2348   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -1.8415    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -0.0723   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    2.1728   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.3714    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -1.4262    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992   -3.0048   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -2.9929    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -2.4048    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -2.0824   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -1.5700   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -0.4663   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    3.3676   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75715

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
14
15
12
2
9
8
7
13
3
4
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.14
12 0.15
13 0.15
14 0.15
2 -0.53
23 0.45
3 0.08
4 -0.14
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000127C30000000B

>  <PUBCHEM_MMFF94_ENERGY>
34.9516

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18342167886562210842
12716758 59 18052537677684949714
13024252 1 16298682585194250969
14128692 85 18263369238231791396
161256 15 17976260454256121541
16945 1 18337667490848587410
17990270 104 18194680594981879594
193761 8 18193554691154622473
20645476 183 17677627357891567558
20645477 70 17689707989074361511
20871998 184 18272931626339513694
20871998 22 18267308818353869499
21040471 1 17905319624734930912
23552423 10 18187928451173318574
23559900 14 18269835308219511894
241688 4 18409444808305965841
2748010 2 18339070592223850334
7364860 26 17981328107422098761
81228 2 18411415068628779609

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.76
2.46
0.71
2.45
0.4
-0.04
-1.82
-0.4
-1.1
-0.08
0.24
-0.1
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.132

>  <PUBCHEM_SHAPE_VOLUME>
125.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
