24685
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.3481   -0.4604    0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    1.4513    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.6023    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -0.4732   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.1141   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    0.9498   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -0.3015    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.2512    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.3062    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    1.0042   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -1.0050   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.3055   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    0.3008   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -1.0761    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.2302   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -2.1031   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.5227   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    0.9316   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    1.4946    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    1.5257   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -1.5736    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -2.3281    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    1.8334   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -1.7872   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    2.3219   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906    0.5353   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24685

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
5
8
11
12
15
16
4
1
9
17
13
3
6
7
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.55
4 0.28
7 0.12
8 0.78
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 5 6 hydrophobe
6 7 9 10 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0000606D00000005

>  <PUBCHEM_MMFF94_ENERGY>
41.4504

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18336561438291614044
10608611 8 18410849988371936537
10751810 167 18259991452590948399
10799339 124 10519993659713951868
10922523 26 18272650142798839383
12032990 46 18411140272859080907
12932764 1 17894903019156220465
13296908 3 18273218573362781742
13705890 14 18059857251287381558
14144814 61 18260543403222685267
14325111 11 18335135388600139553
15375358 24 18272365386752054986
15775835 57 17894909603108911601
18186145 218 18187930543017538140
190213 19 16443066092703954451
1986462 14 18408604747326434855
200 152 17131828768298813535
20201158 50 18273497857690023534
20279233 1 18060134340891616314
20281407 28 17275102833915730867
20361792 2 15554725572947312145
20645477 70 17846502487247631150
22485316 2 17203324520163187671
23402539 116 18334849533373907038
23402655 69 18408601448433024396
23557571 272 18409453578951236372
23559900 14 18340203004103057978
2748010 2 18263916821145811377
474 4 16371581447794170932
57812782 119 18202278104497303711
7364860 26 18198059394330541080
93112 12 18410292523059661942

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
7.63
1.41
0.88
1.46
0.12
-0.14
-0.06
-1.47
-0.27
-0.12
0.47
-0.15
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.081

>  <PUBCHEM_SHAPE_VOLUME>
145.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
