59734216
  -OEChem-05092414233D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.6969   -1.3991   -1.3783 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    2.7462   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.9458   -0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.5144    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -0.3611    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8596   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    0.4954    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.4534    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623    0.3119    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    1.8469   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.0021   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -0.6432   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -1.3207    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -0.8116   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    1.0986    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.0937   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -2.7832    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -0.0251    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177    0.9299    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8308   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    2.8287   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    1.9544   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -2.1647    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.8427    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.0077   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -3.5351    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -3.1542   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -2.7044    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773   -0.1440    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    1.5417    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -1.5270   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -2.8049   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.9612   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59734216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.63
11 -0.15
12 0.19
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.55
30 0.15
4 -0.63
5 0.18
6 0.12
7 0.36
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 5 6 7 10 rings
6 5 6 8 11 13 16 rings
6 9 12 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13

> <PUBCHEM_CONFORMER_ID>
038F78C800000001

> <PUBCHEM_MMFF94_ENERGY>
58.5876

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202002153434221583
10090160 65 17967536787726374866
10616163 171 18272934959477170279
11471102 20 18259985998320040620
11578080 2 18057011723637770905
11806522 49 18340766039301573986
12107183 9 17693665813957654147
12236239 1 18343588451670170905
12251169 10 18272655614545119296
12553582 1 18335136462632224346
12670546 56 18060415841564290865
13140716 1 18189901001420654768
13167823 11 18343586243598226611
13544653 18 18041000609348210724
13760787 5 18041286529901110812
13862211 1 18334008377125312722
14576447 43 18339637957435618935
14790565 3 18118698831651088828
15375462 189 18411420587867450816
16945 1 18259988176063774896
17357779 13 17603859009828887197
1813 80 18114478768119637212
18186145 218 16515406265694207705
19141452 34 18342742862730152441
19422 9 18342740719214482619
200 152 18411979191519657643
20281475 54 18341608183667583266
20645477 70 17895475924569540280
21267235 1 18411147934542796650
21421861 104 17825387384348457306
221490 88 17972604560840447075
2255824 54 18263650713493708924
22646028 1 18343020003778841419
22646028 28 18413107273001023631
23175994 123 17168152247387885125
23402539 116 18410571777585779278
23559900 14 16844748429664991052
23598291 2 18341899610035870741
2871803 45 18260825978017153958
34797466 226 16414646011250943376
34934 24 18335701577022478457
46194498 28 17241600801028458935
474 4 18119528984214608440
5104073 3 18272090521487355643
573450 72 18060702779902672571
602551 16 16343695586192156086
6992083 37 18342468006377374241
7064713 232 17917147187041781211
77492 1 18271815643918111897
83771 10 18408040689123809960
9709674 26 18261400983801681954
9981440 41 17188120739731677489

> <PUBCHEM_SHAPE_MULTIPOLES>
388.49
9.3
2.37
1.03
0.64
0.12
0.06
2.96
0.24
-0.64
-0.21
0.92
0.09
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.682

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$