5916040
  -OEChem-05072408443D

 22 23  0     1  0  0  0  0  0999 V2000
    0.3471   -1.3343   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -0.3844    1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    1.9426   -1.4418 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1178    3.0180    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.7188    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    0.1193   -0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -0.9786   -1.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1831   -1.8068   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    0.7302    0.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4521   -0.6034    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.3087    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    2.0216   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -0.3317    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -1.3647    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.7381   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -2.7218   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -2.0055   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686    0.8256    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.4512    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602   -2.1254   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -1.8740    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -0.3137   -0.8280 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>
5916040

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
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>
0

> <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>
005A458800000001

> <PUBCHEM_MMFF94_ENERGY>
31.1873

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 12823016365778446730
12423570 1 16181368946654736367
13024252 1 16081939109221850778
13380536 53 18059584541969832526
16945 1 18130787815409622787
17841504 4 18191593149494100611
17844478 74 18341049610491610458
207724 885 18340766030733082819
20871998 184 18269554927467314556
21061003 4 18333730238588961883
21524375 3 17115485365402422400
22112679 90 18201167657777381669
23552423 10 17836357520959325103
2748010 2 18268403846283500332
305870 269 17907578386717340521
528862 383 18046340009532229001
6992083 37 18202282528356225859
7364860 26 17981319307128866352
81228 2 18119234082900754576

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.31
2.37
1.07
2.76
2.02
-0.08
-2.9
1.13
0.15
-0.29
-0.36
0.08
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.302

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$