175606
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -1.5154   -2.3166    0.5667 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.0846   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.1159   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    0.3987    0.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1250    1.5110    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.4479    0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1992    0.9873   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.9707    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -0.6877   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -0.5235   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.8026   -1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    1.8475    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.7112    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.9581    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -0.6724    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.1693    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    2.2226    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    2.0867   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -1.1600    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    1.6747    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.9576    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.7065   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.0188   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    2.1077   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    2.7181   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    1.2315   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.3595    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.0633    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    2.8150    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -0.5562    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -1.7433    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.0447   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -1.5603    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624   -0.3703    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    0.1269    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175606

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.38
10 0.45
14 0.47
15 0.06
2 -0.43
3 -0.57
4 0.06
7 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
3 7 11 12 hydrophobe
6 4 5 6 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0002ADF60000000F

>  <PUBCHEM_MMFF94_ENERGY>
61.1425

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18339372949389654666
11471102 22 17989491818323748578
11578080 2 16516509148723625500
12138202 97 17825367622908477012
12251169 10 18272375299309831459
12382932 28 18199761417150375027
12423570 1 11044816862300241269
12500047 106 17825088342981801148
12633257 1 18272663354165994563
12696612 119 18202284736032596096
13024252 1 14779548933321065333
14817 1 13659272607547798927
15076042 46 18343300404913650840
15207287 21 18341888593614003351
15219456 202 17916591920974658774
15309172 13 17632293492935391614
15653759 3 18411132524600779626
15852999 172 18047452444758868621
16945 1 18271813440293830023
17844478 74 18411416219891121616
18175812 5 18341611550816279365
19049666 15 18055924199062601270
20361792 2 17386290999151738029
21061003 4 18059855056321840104
21501502 16 18269278035094114760
22112679 90 17604733104419454013
22721475 48 18411425045843147722
23388829 49 17264118957773333943
23402539 116 18411971465026635527
23419403 2 15763813248519590463
23493267 7 18194678177505863008
23559900 14 18192132825752955178
2748010 2 17701825384400138284
3286 77 17273967120188205555
430814 3 14261360136847204725
5084963 1 18335977606117755812
568465 68 17703795846475729706
598444 67 18409444752360913178
81228 2 18334587823604609875
8809292 202 18409166632006868522

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.8
5.41
2.06
1.36
2.62
0.01
-0.35
-1.9
2.2
-1.12
0.05
-0.09
0.16
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.729

>  <PUBCHEM_SHAPE_VOLUME>
182.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
