137948981
  -OEChem-06192423323D

 34 35  0     1  0  0  0  0  0999 V2000
    0.4547    1.2129    1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    0.2379   -1.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.8191    0.7377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -0.0164    0.3426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.3301   -0.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2672   -1.8287   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -1.9306   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    0.1519    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325   -0.7189    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -0.1349    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.2452   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    1.2447    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -0.9723   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737    1.7871   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -0.4301   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    0.9496   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    0.5388    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    0.8130   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    0.1580   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -2.3647    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -2.2615   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544   -1.7892   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.8782    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.0821    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -1.7109    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -0.0004    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    1.9086    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182   -2.0487   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    2.8613   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -1.0820   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162    1.3717   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.5282    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    1.0263    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    0.8336   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137948981

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
26
28
33
7
36
48
11
18
39
35
44
5
12
47
13
40
6
32
46
23
51
42
27
38
9
19
24
31
15
29
21
14
41
30
2
43
17
25
3
4
37
10
45
52
16
20
34
50
8
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.14
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.3
2 -0.57
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.66
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.73
5 0.36
7 0.3
8 0.57
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0838EF3500000001

> <PUBCHEM_MMFF94_ENERGY>
38.6025

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 11959728257368261651
11089746 13 18113613521694533836
11128504 68 15267339656575977160
11543360 7 15482954943197118938
117890 112 17676486155601571332
11796584 16 12823302281878097701
12251169 10 7781511530038103723
12403259 415 18201434826191766472
12507557 5 17312827099687884189
12596602 18 12540705824576277325
12670546 177 17704070728566825564
12670546 56 17458334226608457208
12969540 114 18202273715283482908
13103583 49 9006775440796502669
13288520 33 13110964236488129593
13533116 47 18201719506316944226
13583140 156 17604153726200009152
13675066 3 13479134587946138570
13740256 8 10231748998706650830
14251757 5 16773220924548378663
14251758 9 13984658127386279298
14251764 75 17761209913265844765
14350574 20 17346316055053861707
15188451 53 12685391689979810945
15209294 21 14923942362057328203
167882 2 18338237033962806810
17780758 139 8070031064567671831
17834072 33 13686299093480345424
1813 80 11959734910019428802
18186145 218 17775281677440189427
19489759 90 18335420183908323480
19784866 170 11602808090999185427
200 152 14979964670479828298
20300324 65 18343581833136286009
20645477 70 16845027732000056614
20681677 274 8789727408935801021
20871999 31 16917349212643290113
21150785 3 13398637199717397208
21637258 2 13686291353258460788
22393880 68 17917416636505454837
22950370 63 10015865392546153174
231179 274 17821728308124131982
23402539 116 18113613495381287780
23402655 69 18271520889071294465
235170 7 16988570060857784372
23559900 14 16844717768098914242
23622692 88 8070029982684448651
26918003 58 8070029978120430167
270888 7 17677604260285716837
2767999 5 18259701203291665708
2838139 119 17967247607067126532
351380 180 18040151825184723900
351380 3 12103845661420727108
3759504 43 18187648054418678402
441001 317 18334857220880290969
5283173 99 18202281390422137736
5924683 9 13624109641966509945
9981440 41 18040437672538473227

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
12.38
1.61
1.2
10.76
0.25
0.03
-5.45
4.15
-0.95
0.05
-0.31
-0.09
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.768

> <PUBCHEM_SHAPE_VOLUME>
198.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
