135628946
  -OEChem-07222402323D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.2945   -0.3872   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    0.5092    0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8101    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.3619   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.3104    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.5439   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    0.8458   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -1.5181    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    0.8714   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -0.2839    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.7822   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    0.4348    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044    0.1519    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -2.4875    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.7838   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -2.4473    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.8253   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -1.2489    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.2825    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    1.4752   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292    1.3867    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -0.0991    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  3  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135628946

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
10
3
6
8
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.3
11 0.48
12 -0.2
13 -0.18
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 -0.34
21 0.4
22 0.18
3 -0.51
4 0.08
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 anion
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
0815889200000001

> <PUBCHEM_MMFF94_ENERGY>
34.6414

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17489868241119574684
12251169 10 18041000656824946471
12346645 44 18342174427702470115
12670543 26 11167955644550085121
13760787 19 15410890756125935685
14123238 8 18408604764543175225
14252887 29 18187655652283870555
14943859 89 18131631192399305119
15048467 5 17632576063271272160
15242439 84 11600001042604306061
17834076 25 16702303451138086881
18522853 276 18411703166983351497
187816 3 12031790275001036564
20279233 1 17313394400859693379
20645477 70 18193827155659426143
21119208 17 9007054656620480025
23402539 116 16702296858648312677
23402655 69 18271236124371246485
26918003 58 17822016415479900785
293599 30 18343584057723578008
366044 4 18412544322952793206
4047638 21 18131072636545470262
449060 50 18411700971969856421
449060 62 18342174445119949954
53812653 166 18412821404267312682

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
9.78
1.26
0.69
3.55
0.37
0
-2.74
2.51
-0.39
-0.04
0.18
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.559

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
