97785
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.7403   -0.9813    0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    0.8748    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -0.8115   -0.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4406   -0.5310    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -0.3617   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    0.0713    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.3011    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.1793   -1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.2525    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.9225   -0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -0.8404    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    1.3346   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    0.4532    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -1.8951   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -1.0510    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    0.0840   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -0.0958    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    2.1415    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.6240   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.3834   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.6166   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421    0.9027   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -2.2601    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.6481   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -1.5263    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    2.3436   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.7745    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  6  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  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>
97785

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.56
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.14
4 0.56
5 -0.14
6 0.28
7 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
5 1 2 4 6 7 rings
6 5 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00017DF900000004

>  <PUBCHEM_MMFF94_ENERGY>
38.2351

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17346317072755200686
10608611 8 18410851049244630945
10857977 72 18260837016125107749
11031198 65 16415487042655199487
12251169 10 18334857237928096465
12326174 3 17059505001910162550
124424 183 18341043021716177794
12500047 106 17895464826701004061
12696612 119 18337957890767741973
12932764 1 18413672421840634998
13581323 91 18187086156721064731
13839132 238 18268431239605961469
14325111 11 18411416215363889960
15219456 202 18272656709782924263
15309172 13 17489869353542569167
15653759 3 18334857207942459824
15775835 57 17131542920823985832
16945 1 18410845560328829822
17804303 29 18116154363711188850
17844478 74 18408887342978457945
18175812 5 18411417323549848389
20201158 50 18272933786945082939
20281407 28 11746938685133294309
20361792 2 15140675895059307247
20528008 55 18335414677865686385
20645464 45 18271812306802258879
20645476 183 14045738201954649461
20653085 51 13254799087432101811
20711985 327 16370724850615219038
20871998 184 18339930428051119479
21028194 46 17346875680190776058
23235685 24 16988843886444505602
23402539 116 18340757218135249455
369184 2 18409444782868484051
57812782 119 18408881828303538947
7364860 26 18194401082953364555
74978 22 15984811701178250330
77492 1 14405187218522171567

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.88
1.34
1.12
0.48
0.15
-0.54
0.66
1.74
-0.31
0.09
0.31
-0.02
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.943

>  <PUBCHEM_SHAPE_VOLUME>
144.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
