67262932
  -OEChem-04262409063D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.5844    1.9445   -0.0599 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.2799    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -1.6017   -0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -0.5600    0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.2906   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.2931    0.6181 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3990    0.3172    0.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527    1.5513   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.4342   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    0.6361    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.6773    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -0.4582    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.4013    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.5707    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.9257   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    2.3881   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.3569   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.7768   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -1.1885   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.5002   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    0.1551   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    1.5820   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    0.8629    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -2.0905    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -2.4009    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.6189    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.2128   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67262932

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
12 0.66
15 0.36
2 -0.65
27 0.5
3 -0.57
4 -0.9
6 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
040259D400000001

> <PUBCHEM_MMFF94_ENERGY>
27.2068

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18113901515888300229
11062470 55 17989486311911969968
12897270 3 18408321081742206426
12932764 1 17418091044206156544
13214271 11 18412260674775111944
14128692 85 18336831995145096145
14577589 140 17917993862840477871
15775835 57 17489585666626072054
16945 1 18041827450782628465
17844478 74 17240490199753062049
18511873 20 18410859832958997561
20201158 50 18335417980305426282
20653085 51 13696148414866473740
207724 885 18409736136264824361
20871998 184 18130509630536175077
21028194 46 8574709109150723496
21501502 16 18044385048067585265
21524375 3 8718825388159153312
23402539 116 18334003996052559010
23552423 10 18188211008566164457
2748010 2 18190738824500729793
3248919 1 18337381729505058323
3312278 4 18409735070696021698
369184 2 16559026091091297571
528886 8 18409726261876346681
57812782 119 8790882973496000089
7364860 26 18196092380791909025
81228 2 18266175033013886560

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
5.18
1.73
0.93
1.7
0.26
-0.28
-1.24
0.01
-0.11
-0.02
-0.46
-0.11
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.845

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$