5328
  -OEChem-04192400513D

 27 28  0     0  0  0  0  0  0999 V2000
    0.4282    2.2166    0.1150 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.3326   -1.4850 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    3.1892   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    2.5246    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    1.8559   -0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    0.3369    0.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.9402   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.8032    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    0.7024    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    0.4350   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.2402    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.7172    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.7748   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -1.4499    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.7033   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -1.2543   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.4518   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.0591   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    1.1508   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -0.0502    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.9721   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -2.1746    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -3.1353   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -3.6245    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -2.1922   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -3.1963   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -2.9193    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
18
14
2
16
7
13
8
10
17
3
11
6
9
15
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.45
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 0.52
16 0.2
17 0.18
18 0.42
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.65
4 -0.65
5 -0.7
6 -0.34
7 -0.9
8 -0.34
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 cation
1 7 donor
1 8 acceptor
5 2 6 8 15 16 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000014D000000001

> <PUBCHEM_MMFF94_ENERGY>
30.0192

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.184

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18410862027207458647
14115302 16 18119527626709238788
14817 1 16747268954003027344
15375462 189 18339098045686448497
16752209 62 17760071931124634381
16945 1 18262245533159050292
17349148 13 17749965362724884070
18522851 12 18268168516308875831
18981168 100 8790330026822072309
20291156 8 18412549786140722271
20361792 2 18343014471813459095
20645476 183 17393606882939854645
20645477 70 18120926463809821847
21452121 199 18334283254678445602
21634736 98 18044109968614059982
21731228 192 10087629416668196302
21731516 1 18342177756370722343
2255824 54 18121785194663891981
23402539 116 18410295779404638078
23419403 2 14715292473040271160
23530152 11 17472137757144279164
23557571 272 18198324179369638770
23728640 28 17545032706585633587
3060560 45 17612304560542487037
59682541 52 17979884376796238983
7364860 26 18198339765383956009
81228 2 17981030930103275280
90525 40 17180534672261433728
94968 8 18264209278190646911

> <PUBCHEM_SHAPE_MULTIPOLES>
325.89
5.76
3.24
1.28
3.42
0.78
-0.04
-5.5
1.03
-1.46
-0.1
0.09
0.17
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.304

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$