3018508
  -OEChem-10101915473D

 32 33  0     0  0  0  0  0  0999 V2000
    0.9086   -1.9024    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    1.1086   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    0.3375   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    0.7673   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9625   -1.1582    0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.2754   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -0.3272    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.7168    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.9507    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825    1.4401   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.1525   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -1.0122    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    1.3787   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -1.2501   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.9449    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2691    0.3965   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851   -0.8840   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.3109    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708    0.0891   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    1.2689   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -1.8942    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    2.4027   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.9962    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    2.2998   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.2488   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.6739    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -1.6050   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    2.3088    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    1.6950    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.1040   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -2.0353    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752   -1.2301    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3018508

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.1
17 -0.15
18 -0.15
19 0.54
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.55
30 0.4
31 0.37
32 0.37
4 -0.9
5 -0.8
6 0.12
7 0.09
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
6 6 9 10 11 12 13 rings
6 7 14 15 16 17 18 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>
19

> <PUBCHEM_CONFORMER_ID>
002E0F0C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.1443

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337382855852503568
10968037 39 18408323298319793175
11287383 113 18412545418116426907
12107183 9 17620196429577554058
12236239 1 17530682104205374291
12403259 415 18411125940179154888
12596602 18 15864360185318334944
12730499 353 18272093803422955342
12916748 109 18410576171891243488
13081056 2 18412261727195197204
13533116 47 13398362235272557460
1420 363 18335707147869153531
14251718 22 18410293613986610319
14251764 18 18187078456535728266
14251764 46 18259703411073368335
14341114 176 18412268324154064172
14528608 73 18413386544569723887
15048467 5 18411418397608404257
15196674 1 18410573942217634921
17834072 33 17988640813519601855
17834076 25 16660362588749705624
17844677 252 18271533017600340376
19489759 90 16588021303969941669
200 152 17989486312265261451
20645477 56 18410008853359924719
20645477 70 18059297552830373822
21267235 1 18411427206237947847
220451 1 16200432468346623271
221357 26 18130788932549733648
22224240 67 14056719085032589488
2297311 6 18342184349077248829
23402539 116 18260263075208191695
23402655 69 18202282503092408574
23557571 272 17968097465014564181
23559900 14 18412539946412747865
29717793 49 16702311139741548084
3004659 81 18335986364263051430
34797466 226 17774730839516322676
351380 180 18410292519028445184
3545911 37 18412826893525719124
4073 2 18114467855098712130
4214541 1 18411982425266346425
42788 4 18411138034627056239
4325135 7 18413388756472548365
4463277 17 18411700968023256473
474229 33 18409449202158086819
5104073 3 18262238798729224889
542803 24 17060340708209248171
59755656 215 18410860936771068942
59755656 520 17748821938634458674
7495541 125 17275097375065162322
77779 3 18413108342600646780

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
15.26
1.54
0.64
0.89
0.08
0
-1.95
-0.4
0.02
0.02
-0.13
-0.01
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.201

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$