540124
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.1235   -2.6021    0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097    0.3167    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.5881   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    1.5631    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.1085   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -0.3008    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.0463    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.3285    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.9124   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.6982    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    1.6585    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -0.5823   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.7032   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.4586    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    1.6087   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.3677    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195    2.4073   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    1.8718    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.0255   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -0.3026   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.6691   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    2.0926    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.9026   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008   -1.9350    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    2.6580    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -1.3207   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    0.9608   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 14  1  0  0  0  0
  3  6  2  3  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
540124

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.15
15 0.15
2 0.14
22 0.15
23 0.15
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.29
6 -0.01
7 0.03
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00083DDC00000003

>  <PUBCHEM_MMFF94_ENERGY>
36.9572

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340487897256785192
11471102 20 18340768152383565028
11543360 7 16845283986137507261
12138202 97 18262516030146578926
12932764 1 17531240660507582473
13380535 21 18264220256179413122
13380535 76 18412260674975734446
13705890 14 16128657457365836668
14325111 11 18411702088608800609
14648413 74 18195530513597403872
14897335 6 18339636841023365316
14911166 2 18339934735960748774
15219456 202 18340493386367076450
15279308 100 18409738382432330900
15309172 13 18113618980302405433
15775835 57 18340771451187389229
16945 1 18410582790298670616
18186145 218 18410292480210339333
19422 9 17989485208548434765
201361 129 18122914131434379393
20201158 50 18343305868491748974
20645477 70 18271521975560942295
21501502 16 18265331888284091198
21524375 3 18408036312499485275
23402539 116 18342450422517513812
23402655 69 18202565046952077717
23559900 14 18411426133672510748
25 1 18410577245058080598
2748010 2 18124605429452148174
276578 36 17530966856363451466
53812653 166 18408888429821279770
6333449 129 18335702814009846411
633830 44 18340772550604026261
69090 78 18341327881222297151
7364860 26 18122906426031175387
81228 2 17754740760066144619

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.49
1.94
0.86
1.93
0.69
-0.15
-2.58
-1.13
-0.06
0.53
0.46
0.1
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.33

>  <PUBCHEM_SHAPE_VOLUME>
151.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
