439744
  -OEChem-06042102413D

 24 24  0     1  0  0  0  0  0999 V2000
    2.8554   -2.5963    0.5497 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.4479   -1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    0.2112   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.4385    0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2975    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.9326    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    0.6424   -0.2266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0891    0.7258    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.5198    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.7888   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -0.8416   -0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.7078    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    1.6008   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.3526   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    0.3122    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    1.9714    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    1.0204   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.3369    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    2.7638   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    2.3062    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    1.0146    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    2.4368   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -2.4029   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    1.0583   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439744

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
11
20
10
8
18
5
4
16
14
2
12
9
19
6
17
15
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.15
11 0.66
12 0.08
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.36
21 0.36
22 0.15
23 0.5
24 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006B5C000000001

> <PUBCHEM_MMFF94_ENERGY>
27.5282

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18341325617679443642
12932764 1 17988638648782127777
14128692 85 18272369818921102992
14576447 43 18411133679688824582
15375462 189 18271812362389031203
15442244 35 18266177219062036608
15775835 57 18334862701216317301
16945 1 18265326381756138282
18186145 218 17168142295563369466
18619055 16 18339355258429911633
19422 9 18409449163577019907
20645476 183 18412826889083293047
20645477 70 18262797354794263323
20711985 365 17977381633904514416
2255824 54 18262520428504397804
232386 152 17916853647776281306
23402539 116 17458337542434317252
23402655 69 18260831462247610765
23463225 33 18340202968994454118
23532345 88 18041279859890720766
23552423 10 18338794619216400857
23559900 14 17632294554430526176
23598291 2 18264768770573711923
2871803 45 18265326403611224647
3312278 4 18413673508562202593
34934 24 18410570643946807648
58051976 100 18410295809137164789
6338986 31 18045772391387603410
7364860 26 18341325631012576290
90525 40 18201721738955769655
9939556 21 18410572860128722817

> <PUBCHEM_SHAPE_MULTIPOLES>
277.46
6.32
2.36
0.9
1.61
0.84
-0.03
1.89
-0.61
-1.26
-0.02
0.05
0.14
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.872

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
