59074069
  -OEChem-04232404223D

 37 38  0     0  0  0  0  0  0999 V2000
    0.1727    2.5284   -0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -2.5447    0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.9544   -0.3827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -1.7996    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    0.4106   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -0.8691    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.8680   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -0.4544    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.3605   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.3800    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    0.5303    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.5728    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    1.7393   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   -0.9110    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -3.0334   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.2821   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.0414    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    2.9139    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -3.1266   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.3720    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -0.3877   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    1.8571   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836    1.1976    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    1.7236   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -1.5478    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    2.7763   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -1.9390    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -3.1254   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -3.8734    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    1.9588   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   -0.3970    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    3.3899    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    3.5979    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036    2.7977    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -4.0728   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -2.3086   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -3.0738   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59074069

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.47
11 0.37
13 -0.15
14 -0.15
15 0.37
16 -0.15
17 -0.15
2 -0.57
22 0.4
25 0.4
26 0.15
27 0.15
3 -0.87
30 0.15
31 0.15
4 -0.87
5 0.11
6 0.11
7 0.09
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 6 7 8 9 10 rings
6 7 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0385661500000001

> <PUBCHEM_MMFF94_ENERGY>
56.7747

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261945332277968562
10493431 412 18410013225673912777
10967382 1 18335419015761627776
11132069 177 18409441510177309592
11578080 2 17416116424528448355
12644460 14 17896885352684728000
12788726 201 18267859669838202619
13140716 1 18334852831745253818
13583140 156 16298933278214567972
14178342 30 18267006422907718072
14790565 3 18336840675707317244
15196674 1 18336265743068537000
15442244 35 18337107964126512732
16945 1 18263067834986674294
19591789 44 18049443639068709374
20157964 124 17906733601859846729
20261772 1 18337684108493956243
20739085 24 17831036631937003617
21041028 32 17975424830099692283
21267235 1 18335990881967370594
21501502 16 18335699511469957758
21524375 3 18335704901680405041
22112679 90 18116685531001435850
23184049 59 18261397693603369369
2334 1 18190459548784554002
23402539 116 18343012268548276116
23557571 272 18201164368391706014
23558518 356 17899701442323569736
23559900 14 17689429808363336256
25147074 1 18260260893670532986
2748010 2 18334857272762607998
335352 9 18337110043323421886
34934 24 18334008380755303898
350125 39 18192437578713976761
5104073 3 18262229028280214632
58807428 26 18260535720011554810
59554788 170 18120942702632333374
633830 44 17914335676223497213
6438718 38 18202281454746264631
69090 78 18408601448606837673
7164475 11 18197495332022463503
7832392 63 18409729573412182690
81228 2 17972870638285217233
8272917 22 17981048514295314833

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
7.51
3.59
0.81
0.43
1.56
0.03
-3.62
-0.54
-3.88
0.31
-0.21
0.09
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.81

> <PUBCHEM_SHAPE_VOLUME>
206.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$