439487
  -OEChem-05072417543D

 52 52  0     1  0  0  0  0  0999 V2000
    2.3105   -2.7678    1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -0.8609    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587   -2.6024   -1.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    1.4403   -2.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525   -3.9648    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    0.4404   -0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    2.5285   -0.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.9913    0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168   -2.1724    0.7493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -3.2712   -0.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -1.9488   -0.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3373   -2.0917    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9526    1.7211    0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9506    2.8765   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    2.7933    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -0.7407    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.8811   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -2.9871   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    3.9399    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    2.7945    2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    2.7633   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.6204   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    1.4052    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9052    0.2551    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -2.0603    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -2.4658   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -1.2670    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    1.7033    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    2.9119   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    3.8278    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    1.8563    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.3979   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    3.9407   -0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414    3.8427    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    4.9102    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.8843    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    2.8357    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    3.6580    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    2.8616    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    2.9021   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    3.6992   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    1.8377   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.7021   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    1.1943    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.3240    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -3.2060   -2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    0.4808    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    0.1723    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926   -3.0680    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325   -1.3755    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925   -4.1186   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -3.3498   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 46  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 25  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439487

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
12
21
33
17
25
28
13
5
18
15
32
11
14
29
36
30
3
34
9
10
20
8
6
7
24
19
31
35
38
27
37
2
4
16
26
22
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.3
10 -0.85
11 0.05
12 0.05
13 0.36
16 0.63
17 0.57
18 0.72
2 -0.57
21 0.3
24 0.25
25 0.55
26 0.1
27 0.1
3 -0.65
32 0.37
39 0.37
4 -0.57
46 0.5
49 0.4
5 -0.57
50 0.4
51 0.4
52 0.4
6 -0.73
7 -0.73
8 -0.7
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 9 donor
3 15 19 20 hydrophobe
3 3 5 18 anion
4 8 9 10 25 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0006B4BF00000001

> <PUBCHEM_MMFF94_ENERGY>
38.0246

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.012

> <PUBCHEM_SHAPE_FINGERPRINT>
12293681 25 17823437043994142339
12788726 201 16826977878056036640
12839892 36 18192415592607876129
12969540 37 18334571304875507388
13757389 114 17185605057723028244
14863182 85 18116720814205115093
17909252 39 18410303522597916818
18785283 64 18408594882219644456
20028762 73 17836645601637740311
20603629 256 18341901783395350497
20775530 9 18407759231902183059
23559900 14 18335975359887296557
238078 22 17977105652396573852
3737641 26 18409734001760874269
474229 33 18118394287988124137
6371380 46 17977094657708369589
6442390 28 18052532459321291056
6703917 75 18051986015165052224

> <PUBCHEM_SHAPE_MULTIPOLES>
460.24
11.91
5.97
1.39
13.97
1.72
-0.09
8.86
1.96
-7.04
0.07
-0.63
-0.68
2.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.673

> <PUBCHEM_SHAPE_VOLUME>
273.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$