6365995
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
    2.8541    2.3178   -0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.9779   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.2829    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -0.0854   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -1.2136    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.1353   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343   -2.3970   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    1.4635    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    0.6712    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    2.1352    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    1.3113    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -0.7091    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.8290   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064    0.5580    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.4626   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -1.6347   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -1.8124   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.4121    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.1472   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.4991    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    0.2978   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -0.6736   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.6493    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -1.5769    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -2.0701   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   -2.9524    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.0974   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    2.4024    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    2.7726    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.3914    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.2736    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    1.0629    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -2.5455   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -1.0644   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -2.5375   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -1.9314    0.7862 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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365995

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.14
28 0.15
29 0.06
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
6 -0.12
8 -0.18
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
5 2 3 4 5 6 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0061232B00000016

>  <PUBCHEM_MMFF94_ENERGY>
43.2101

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343579638360524991
11806522 49 18408886235277640152
12916754 54 18409449202479658305
13288520 33 18411137995993664007
13533116 47 18339359781325964539
13690532 89 18409729551763422339
13955234 65 18196654222738662024
14178342 30 17843980151458921105
15196674 1 18411700984575202809
15352361 1 18411418367522703074
15375462 189 18114463349387471978
15442244 35 18411140216486708648
15536298 74 18341049704748723896
17492 89 18337954618024242019
17804303 29 18410577257948224765
1813 80 17603863386832980772
18186145 218 17458057192591104577
18222031 100 18342177731160282718
193927 3 18335993011928271218
200 152 18273491291133109047
20281475 54 18410860944907225132
20645477 70 18334292110436935474
20671657 53 18409170995688216908
21267235 1 18410864260822528699
21501502 16 18340777013017355505
21501925 9 18342173379872998096
221490 88 18262808483165108898
23366157 5 18114466768450886860
23402539 116 18341887442388369775
23403322 49 18410292475963026507
23463225 33 18412546534823968989
23559900 14 18411411813275866064
23622692 118 18342168986284835359
2916195 48 11098443454870848558
312423 11 18335997436071393233
3286 77 18335419084038012757
335352 9 18338798906110922173
5104073 3 18271251607564617401
559249 180 18263358101592966195
58051976 100 18187922838162817701
7364860 26 18341330114705751768
76465 3 18409727356903135303
9709674 26 18335706108360610371

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.38
2.43
0.74
0.97
0.33
-0.02
-7.16
0.52
1.58
-0.06
0.26
0
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.49

>  <PUBCHEM_SHAPE_VOLUME>
189.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
