2022
  -OEChem-06191307593D

 27 28  0     0  0  0  0  0  0999 V2000
    2.5840    0.3522    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    0.9358   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -1.4320   -1.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.9970    0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.1578    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    2.2145   -0.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.0947   -0.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -3.0975    0.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.1571    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    0.6821    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    0.9044   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    2.2397    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.2839   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -1.7472    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    0.0529    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -0.2903   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.5632    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -0.1595    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.1189    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582   -1.7177    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.9164    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -0.8035    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866   -0.5200   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    0.5309   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -3.5877    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -3.6443    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.2166   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2022

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
15
13
10
17
26
4
6
14
25
5
20
8
21
19
22
23
11
16
18
24
9
12
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.54
11 0.14
12 0.04
13 0.87
14 0.55
15 0.28
16 0.28
19 0.15
2 -0.57
20 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 0.05
5 -0.53
6 -0.57
7 -0.66
8 -0.85
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000007E600000001

> <PUBCHEM_MMFF94_ENERGY>
37.6564

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.991

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18260548948226216604
10756046 5 18042409212598166516
11127187 94 18335138708615134102
13544592 145 18343295959749126000
14115302 16 18333734628056159484
14790565 3 18051133588557386297
14911166 2 18336815447089889405
16945 1 18190157105835780137
17870717 6 18341065025382391758
200 152 16845567600134421276
20645476 183 17603301544574972235
20645477 70 17418088819872137268
20871998 22 18050005798531916131
20871999 31 18260266399180478374
21079973 296 18341044207749656920
22713019 99 18201708553374327517
23403322 49 18201160958203601270
23557571 272 18265328581265002576
23559900 14 18411974781063336328
27216 239 10954039112273747180
2748010 2 18047734182018896729
4175511 318 17822002086551116581
67856867 119 18114175402697327784
7364860 26 17835516403059487825
9709674 26 18271810086509999318

> <PUBCHEM_SHAPE_MULTIPOLES>
286.76
7.36
2.39
0.95
8.83
0.86
0.06
2.24
2.72
-1.75
-0.16
0.5
0.08
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.089

> <PUBCHEM_SHAPE_VOLUME>
160

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$