27694
  -OEChem-09042102013D

 32 33  0     1  0  0  0  0  0999 V2000
    2.9517   -1.2107    0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.5048   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    0.2049   -0.4009 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9211   -1.7056    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.8888    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.1701   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.8448    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.5245   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.4189    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    1.3066   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    0.8750   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -0.6339    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.7278   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.7308   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.1196    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -2.2998   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -2.4020    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -1.5623    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.4979    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    1.7256    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.8911   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -2.4821    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    2.3711   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791    0.1710   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    1.6744   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    1.3098    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -2.1498   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -0.9358   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.5267   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    1.3618    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066    2.7984    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    2.6985    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27694

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.27
12 0.08
13 0.08
14 0.28
15 0.28
2 -0.36
22 0.15
23 0.15
3 -0.81
4 0.14
5 0.27
6 0.41
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
6 3 4 5 6 7 8 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00006C2E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.5978

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408601482945704365
10922523 26 18334858341829663215
10967382 1 18408603664614725097
11132069 177 18260543463510716545
11471102 20 18410571764721957021
11543360 7 16199867392426834837
11680986 33 18409172137943587938
12032990 46 18336836311745601075
12382932 28 18336542845061860313
12932764 1 17702947075001549659
13140716 1 18408038511353884259
13296908 3 18260270775936847371
13380535 21 18337118971974711560
13380535 76 18264764531530616050
13571099 22 18412547608686904405
14115302 16 17968674717351642142
14325111 11 18408322211471689973
14897335 6 18338509841473123557
14911166 2 18263930951140010854
15196674 1 18408885153098823339
15219456 202 18410013268596913043
15536298 74 18411981368640789256
16945 1 18263923233073054875
17804303 29 18336835186358577118
18175812 5 18335140882137715303
18186145 218 18259981548670534189
19026448 5 17203610389313357201
200 152 17917987244485863135
20201158 50 18339081480166815071
20645477 70 18342735200318690207
20715346 28 18334302006162859451
20871999 31 18122364401580329438
21452121 103 18341601625358193040
21501502 16 18337667619740018583
2334 1 18335986479356522554
23402655 69 18339911668013311421
23559900 14 18411981373568967180
2748010 2 18335143128173528326
29717793 49 17917419888297092253
495365 180 18060407032586262848
5104073 3 18408605868529002401
53812653 166 18269551813605904472
69090 78 18411693297095601903
7364860 26 18344146999361228392
8809292 202 18187091637215710539
9709674 26 18337111279852237003

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.88
2.13
0.79
2.72
0.12
0
0.81
0.54
-1.53
-0.13
-0.24
-0.02
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.296

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$