7280820
  -OEChem-05062419523D

 22 23  0     1  0  0  0  0  0999 V2000
    0.4762    1.5860    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -0.6011   -1.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -1.4353    1.6940 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4198   -2.3486   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.6823   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -0.4590    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    0.6654    1.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8906    0.9530    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.4898   -0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4438   -0.1780   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    0.8837    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -1.5243    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    1.4546   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    0.8110   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.3432    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    0.7399    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.9333   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.5943   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    2.4574    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.1734   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    1.4479   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    1.5748   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7280820

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
3 3 4 12 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006F18B400000001

> <PUBCHEM_MMFF94_ENERGY>
31.7651

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 17981880062845168999
12138202 97 18338226158819835054
12423570 1 12447915951339010008
13538477 17 17095525135937476258
14761567 1 18268164067023379174
14993402 34 17603591806986127621
15219456 202 18201437051285434096
15775835 57 18188196629205645869
16945 1 18412260605955499448
18186145 218 18340765927727844237
18534176 82 18410015476611094844
20201158 50 18131631179778056548
20645476 183 17385732386777877066
21501502 16 18120926467466413880
21930827 45 18337093674691256305
22802520 49 18342466927971135998
23402539 116 18269252630663609652
23559900 14 18341610400814869042
2748010 2 18198345246015446160
276578 36 17968371243594307913
5084963 1 17752199496330258876
5337951 7 18201994439013698376
6333449 129 18339635754270051895
81228 2 18116716420490481563

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.38
1.83
1.23
1
0.73
-0.04
-1.22
-1.52
0.87
0.28
-0.42
0.2
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.154

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$