105426
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -2.7813   -2.1386    0.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    1.4466   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    1.3679   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.0705   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.2197    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -1.0899   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.9165    1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    2.5131   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.0873   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -1.0847    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    0.0287    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -2.4525   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506    0.0417    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.9264    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    1.2371   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    2.3076    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647    0.1577    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.3583    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    1.1025    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    2.3605    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.7010    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    2.1576   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    3.4260   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    2.8203   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -0.7470   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.9572   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -0.8672    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.8845    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -2.5013   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -2.7864   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -3.1823    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133    0.9028   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.8532    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104   -1.8026    0.9753 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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  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 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105426

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.49
11 0.14
12 0.14
13 -0.29
14 -0.3
2 0.14
32 0.15
33 0.15
34 0.15
4 -0.28
5 0.06
6 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00019BD200000003

>  <PUBCHEM_MMFF94_ENERGY>
27.9807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413110528622955978
12382932 28 18343027678758915843
12423570 1 11750821181461953497
13024252 1 14924233672556963749
13140716 1 18267879448404706905
13380535 76 18195522597645239911
14614273 12 18266178318605449381
16945 1 18338531750359964837
17804303 29 18342181063928160806
17846911 113 18201436926451866200
19422 9 18186242844525182914
20510252 161 18272371962468200752
20588541 1 18340488859566569893
20871998 184 18341894095308594134
21296965 67 18264203780358012954
21501502 16 18195538214494708421
21650355 55 18409442600824683192
22344851 341 17330854911121963460
2297311 6 18272665549695817270
23402539 116 18339913849540043669
23419403 2 17913178100743046165
23463225 33 18335424577607230142
23552423 10 17471859580960635509
23559900 14 18342734071422506618
2748010 2 17904503813293636901
4175511 318 17677042434837805684
43471831 8 18335419011319747178
5706482 22 18193543472520482944
58051976 100 18336264527703763542
75552 356 18411138034722066752
90316 7 18261107444240743956

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.48
2.54
0.99
7.33
0.17
-0.03
1.71
-1.31
-1.55
0.36
-0.04
-0.38
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.911

>  <PUBCHEM_SHAPE_VOLUME>
166.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
