6899079
  -OEChem-05102406483D

 32 34  0     0  0  0  0  0  0999 V2000
    0.7574    1.9825   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -0.3119   -0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -1.7898    0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -0.2030   -0.6977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.0470   -0.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.6254   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -0.6848    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270   -1.5722   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    0.8506   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    1.7017   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   -0.8993    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -2.7414   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423    1.4696    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    0.1717    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -0.0269    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.1142    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387    0.2987    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2170    0.4268    1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968    0.3653    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9614    0.1757   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679    2.7199   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -1.9056    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -2.7020    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -3.6823   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -2.7253   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402    2.3009    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -0.0073    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.0266    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.3452    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8380    0.5743    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8689    0.4626   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642    0.1206   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6899079

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 0.3
16 0.4
17 -0.15
18 -0.15
19 -0.15
2 -0.06
20 0.16
21 0.15
22 0.15
26 0.15
27 0.15
28 0.06
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
4 -0.51
5 -0.62
6 0.09
7 0.18
8 0.45
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
1 5 acceptor
6 2 3 6 7 8 9 rings
6 5 16 17 18 19 20 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0069458700000001

> <PUBCHEM_MMFF94_ENERGY>
67.2506

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822567317918655656
10090160 65 18413107238752139723
10411042 1 17834393424363863670
10688039 33 17821727208613245405
11045977 3 17894636963064753514
11089746 13 17775000219712088408
12107183 9 17409380477010243115
12236239 1 17846495924595234911
12507557 5 18334017215940940137
13140716 1 18264480853858330834
13533116 47 17703511004919969730
13540713 5 18047178929263983326
13583140 156 16443885259026318980
13631057 29 17987225811481604247
13675066 3 17676206891915722644
14341114 328 17917714591118823001
14386348 63 17603588512972882577
14787075 74 17989485229617141497
15188451 53 15719680973942555059
15196674 1 18337670918391128350
15475509 35 16371270149065554880
15788980 27 17312822688677161251
16988056 13 14172750177433634489
18785283 64 17605286270205643477
200 152 18343295960271261405
204376 136 18411420630822755503
20645477 70 18335415725384474343
21033648 29 18114163251385651549
21033650 10 16772422606160727392
21054139 6 18129932481869617351
21267235 1 18335138632466480090
22182313 1 18115577141897474060
22854114 59 18408323285007740221
22950370 63 7853857187131719177
23184049 59 18407761443287698180
23402539 116 16343981407855182637
23536379 177 16056884611206673470
23557571 272 16661202538355694367
23559900 14 16733267824654168866
26918003 58 18113623382839140905
300161 21 17846494812430891609
335352 9 18411418424037467958
33824 294 18334856082809123994
34797466 226 15051452768528072689
4072396 5 18261100860113421018
42630746 31 18342459218642158614
465052 167 17894914010273021218
474 4 18342177777877324283
5104073 3 18264197188374362298
542803 24 17704073993079437529
633830 44 18059585667282776359
7495541 125 16226056612274673045
8272917 22 18271248222508285111
9999458 23 17967253113800385318

> <PUBCHEM_SHAPE_MULTIPOLES>
385.8
12.79
1.84
0.98
7.98
0.83
0.13
-3.76
2.21
-1.81
-0.16
1.17
-0.11
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.551

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$