6167
 OpenBabel05082101303D

 54 56  0  0  1  0  0  0  0  0999 V2000
    1.1830    2.1363   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    1.7769   -1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186   -0.4782   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    2.9600    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    1.6724   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -2.8447   -1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.8188    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -1.9968    0.8729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1588   -2.7777    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.1790    1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -0.5744    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -1.0795    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.0813    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    0.3435    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.0248   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -1.2434    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -0.1437   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    1.5476    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    0.8459   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.2864    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    1.2856   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -3.1688   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    2.1839    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    2.1587    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -4.0464   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    3.4049   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    1.6059   -2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814   -1.6707    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166    2.2808    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -1.9110    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -2.8873   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -3.7971    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.8038    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989   -2.9808    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -3.1533    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -2.1556    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.7851   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    2.1760    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    2.8450    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760   -3.5961   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -5.0306   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -4.1608   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    3.3506    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    4.0722   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    3.8338   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    2.4340   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548    0.6666   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.6233   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -1.6557    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968   -1.6983    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.5663    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    1.3747    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876    2.0297    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9862    2.9451    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6167

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.09
25 0.06
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.73
8 0.44

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000181700000014

>  <PUBCHEM_MMFF94_ENERGY>
146.329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.772

>  <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 16544646970319735520
1100329 8 18335424534874049696
11578080 2 17631163267790813065
12156800 1 13610241381350998278
12236239 1 18198904712555712240
12553582 1 17978795940833888587
12788726 201 18267871760023350303
13140716 1 18260271828588931224
13583140 156 16733824156210128201
13782708 43 14708063038190365480
14790565 3 18120381960456580720
14955137 171 18116446846905006704
15210252 30 17391894230913973837
16752209 62 18271515451553150603
18603816 31 17129561459902302526
20739085 24 17546170701331131665
20775438 99 16758283165859379638
22393880 68 18267600159698771004
22907989 373 18340480175169065239
23558518 356 18189622824424854896
23559900 14 18271800195564119042
23598288 3 18338808891530174555
25147074 1 18260265274431654066
350125 39 18261120698404019505
38695281 34 18123748656433212793
70251023 43 18195517323473672251
7164475 11 18339920549430705090

>  <PUBCHEM_SHAPE_MULTIPOLES>
556.61
8.87
4.63
1.69
5.76
2.02
0.68
-1.33
1.44
-4.83
0.99
-0.09
0.19
-3.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1194.459

>  <PUBCHEM_SHAPE_VOLUME>
304.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
