442462
 OpenBabel05082101313D

 26 27  0  0  1  0  0  0  0  0999 V2000
    1.6050    0.9594    1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -2.1138    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    0.2311   -0.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0256    1.4955   -0.0534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4658    1.4308   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    0.0659    0.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1645   -1.0843   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -1.0753   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.3515   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.0023    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -1.2748    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769    1.0165   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    2.4159   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    1.6463   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    2.2363    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -0.0478    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -0.9934   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -2.0516   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    0.0728   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.3699   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.3126    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -2.0923   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -1.5620    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.1668    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.9238   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    1.9644   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442462

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 -0.28
11 0.14
12 -0.3
13 0.1
2 -0.57
25 0.15
26 0.15
3 0.05
4 -0.05
5 0.09
6 0.14
7 0.51
8 0.06
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0006C05E00000003

>  <PUBCHEM_MMFF94_ENERGY>
24.2723

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335134349566129137
12032990 46 18341060674184862150
12138202 97 17968082115328715279
12897270 3 18410856559750760821
12932764 1 18060134366798323381
13380535 21 18336838502400130327
14325111 11 18410856594089413141
15219456 202 18335422335739666615
15775835 57 18342742922590526509
16945 1 18341608239301594025
17844478 74 18261403286088236001
17990270 104 18335420175197069491
193761 8 17835242238306492620
19973954 147 18408886226693136197
20201158 50 18408321081858296419
20645477 70 18340200787784207319
20715346 28 18270394013874663825
21040471 1 18196649816191457696
21501502 16 18195529181819795317
23235685 24 18335416902353005060
23402655 69 18268978818510013581
23552423 10 18187930525726970515
2748010 2 18339359665087424087
3312278 4 18411423899297915209
5084963 1 18199758105413941993
528886 8 18410290315446543233
53812653 166 18342736325510372728
63268167 104 18341898454642195291
8030462 33 18273493447059258349

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.83
1.76
0.78
1.74
0.37
0.06
0.15
-0.33
-0.16
0
-0.07
-0.09
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.225

>  <PUBCHEM_SHAPE_VOLUME>
135.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
