45086247
 OpenBabel05082101323D

 26 27  0  0  1  0  0  0  0  0999 V2000
    2.9743    1.3925   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    0.7446    0.6766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6127   -0.7312    0.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3374    0.9736    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    1.3602   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.6793   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614   -0.6042    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -0.0594    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    0.5382   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.2430   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.2323   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.9243   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    1.2317    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -1.0959    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    1.9768    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.9650    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    1.2581   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    2.4180   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -1.8386   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -2.6652    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.3666    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.8218   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -1.9571   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -0.5538    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -1.6801    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.3620   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
45086247

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
2
10
9
8
7
6
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.29
11 0.49
12 0.06
21 0.15
22 0.15
23 0.15
3 0.14
4 0.14
5 0.14
6 0.14
7 -0.29
8 -0.12
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 3 5 7 9 rings
6 2 3 4 6 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
02AFF62700000002

>  <PUBCHEM_MMFF94_ENERGY>
22.7882

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.392

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408037416253404388
12138202 97 18186791483589668791
12716758 59 18334292080324601010
12897270 3 18410291389346668261
12932764 1 17749111067189441400
13024252 1 16008752424559465131
13299463 15 18342732984141925829
13690532 89 18340205177177401942
14325111 11 18410293614144963308
15775835 57 18410015454740528500
16945 1 18413109463328752235
17844478 74 18261686955677294491
18186145 218 18341054034081039412
18534176 82 18040439901621055475
18619055 16 18412544336116990632
200 152 17775277236106349479
20201158 50 18343019956407756591
20645476 183 18042420169328737862
20653085 51 17967540059826946092
21028194 46 18408325475419962254
21293036 1 18343580776204877685
23235685 24 18412540998895779137
23402539 116 18342727499257556125
23402655 69 18198326374710285581
23463225 33 18410292467610403826
23552423 10 18195810661244473619
23559900 14 18273210886141403346
25 1 18193552264540330853
2748010 2 17910951671047561587
369184 2 17167861976054011745
5084963 1 18411982459578306866
528886 8 18341608183888954057
57812782 119 18334573529805736190

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.18
1.56
0.83
2.28
0.12
-0.05
-0.23
0.89
0.05
0.09
-0.24
-0.1
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.493

>  <PUBCHEM_SHAPE_VOLUME>
136.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
