6857681
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -5.0095    1.4065    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    1.0997   -0.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2697   -0.2967    0.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2602   -0.0213   -0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0841    0.7239   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550    1.8819    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.9985   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803    1.0637   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -0.9731   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.2277    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -2.2564    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.2271    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.8895   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -0.3088   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546    1.1692   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -1.1457   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.7227   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.4777   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.5971   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.0949   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    1.9926    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    2.8903   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    1.6990   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    0.6472    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -2.0110    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.0410   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -0.0575    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    0.5874    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -1.1664    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -2.9063    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -2.6583   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.2460    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.8148    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -1.9747   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    1.5442   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    1.7524    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6758   -1.0831   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -2.2035   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982   -0.7952   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    2.3637    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6857681

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 -0.3
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
3 0.14
30 0.15
31 0.15
34 0.15
4 0.14
40 0.4
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0068A3D100000003

>  <PUBCHEM_MMFF94_ENERGY>
46.3343

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410566276376751629
10980938 120 17821722832141121367
11265709 11 17901098621519862682
11471102 20 18408040732294892742
11543360 7 18270960249710175035
116883 192 17981894046931084782
11715629 250 18336538412940401861
12707595 3 16056878056986560923
15442244 35 18194402195238481296
16945 1 18261971720936440288
18186145 218 18131642196300650883
20233049 118 17418093217475419624
20645477 70 18272655631862528606
212847 35 18202000976433828209
21503847 285 17531534178709890805
22646028 28 9151173143220812557
231179 274 16877932862858587223
23402539 116 18131630097335813916
23402655 69 18342741827194647908
23557571 272 17988927824772518921
23559900 14 17988642961082578974
251288 83 10375864160833289848
26918003 58 11314295170655937031
276578 36 16443342087587219514
3060560 45 18411136978592986334
3545911 37 18260267486224007167
474 4 17531249529504363637
5104073 3 18409166602200365979
522135 26 18409166597599520695
5281201 14 18059581312365403021
633830 44 17821729391062571595
7364860 26 18410007724300841442
77779 3 18411982464432553695
7832392 63 18409168852240872100
9882013 296 11963401743070688353

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.23
1.79
1.19
12.71
0.14
0.22
-1.41
-1.31
-0.74
0.08
-0.49
-0.05
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
666.454

>  <PUBCHEM_SHAPE_VOLUME>
192.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
