7055179
  -OEChem-09042100433D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.0711    2.4182   -0.0339 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.9280   -1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    2.0638    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.4135   -0.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.1330   -0.0070 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6188    0.1299    0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7278   -2.3945    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.0158    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -2.5067   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -1.2751   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    0.5269    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    1.2746   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.0943    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -1.3886   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.9660    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -0.2744   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -1.1793   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -1.0833    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -3.2184    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -2.3584    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -2.6666   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358   -3.3855    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289   -0.2659    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    1.4240    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.7140    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    2.0728    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -2.3561   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    2.8358    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.4574   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7055179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.9
10 -0.14
12 0.91
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.45
18 0.45
2 -0.9
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.53
5 -0.91
6 0.54
7 0.5
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
3 1 2 12 anion
6 5 6 7 8 9 10 rings
6 8 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
18

> <PUBCHEM_CONFORMER_ID>
006BA74B00000002

> <PUBCHEM_MMFF94_ENERGY>
44.8238

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340204189171244192
10967382 1 18051133592635406514
11206711 2 18410858801681654062
12138202 97 18113889425629111351
12730499 353 17900255300570223717
12932764 1 18187089459714361386
13024252 1 15719391763302534179
13140716 1 18341334470018361354
13299463 15 18343012328804210751
13380535 76 18338511920216390799
14614273 12 18265610077188736351
15279308 100 18409446951848191108
15490181 7 18407759222589451490
15775835 57 18261680280944772794
15852999 172 18197467741115299250
16945 1 18339927013293136634
17844478 74 18189068631920397131
18186145 218 18201447960818883496
18219364 16 18337401417677425801
200 152 17774996921055768847
20510252 161 18269837677996603946
21160774 45 18125154093885621703
21296965 12 17968373434117247717
21501502 16 18269000941353376066
21524375 3 18115865192279346511
2334 1 18268712895139889098
23559900 14 18271251522314461782
25 1 18048877390443495149
2748010 2 18341332309517968190
5084963 1 18341896332902042234
5255222 1 17911798282216228624
528886 8 18268144266828310936
63268167 104 18128254476263146426
6333449 129 18408039602296429263
74978 22 18410007719894773056
81228 2 18118966038276125219

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
4.63
2.54
1.02
3.33
0.57
-0.04
-1.1
0.27
-0.81
0.08
-0.83
-0.28
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.75

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$