68077
    alatis_output_mol

 47 49  0     0  0  0  0  0  0999 V2000
    7.3383    1.5152    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -2.9440   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721    0.1331    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.3378    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    2.8910   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -1.4331   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.7284    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -1.1844   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    0.9771    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -1.9848    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.4774   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.0207   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -2.1884    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.7407    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -0.9775    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.0599    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    0.2584   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    0.1055    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633    1.4219   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.3439   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -3.3046    0.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843    0.2628   -0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.2507    0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476    0.0373    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    2.6343   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    2.4799   -0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    0.3980   -0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    1.5387    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345    1.6099    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    2.3551   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -2.9879   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -3.9647   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -2.4551   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540    0.0608    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449    1.0956    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -0.6864    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    3.5619    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    4.2803    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    2.7570    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    3.8073   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    3.1012   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    2.1238   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -2.3745   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    1.4874    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -1.9311   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.9325    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.8718    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  2  0  0  0  0
  7 44  1  0  0  0  0
  8 12  2  0  0  0  0
  8 45  1  0  0  0  0
  9 12  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68077

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.08
12 0.08
13 0.08
14 0.05
15 0.47
16 -0.14
17 0.03
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 0.28
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.36
5 -0.36
6 -0.57
7 -0.36
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 8 9 14 15 16 rings
6 17 18 19 20 21 22 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000109ED00000001

> <PUBCHEM_MMFF94_ENERGY>
133.7177

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261392287199581512
10290309 65 18338800000969197959
10319926 262 18339625795180221442
10411042 1 17904484352760856803
10498660 4 18337389323107782700
10675989 125 17037808150477284381
1100329 8 18339366370037905273
11135609 187 18119800319348936373
11578080 2 16952235522629066967
11595378 159 17749658620022820704
12236239 1 17458345221671967730
12390115 104 18269849622290455201
12403259 415 18337956692724736172
12788726 201 18338795611296097536
12838862 33 18336812140165479381
13140716 1 18266186222262775705
13402501 40 18343301487815180136
14341114 176 18411424977793525492
14765038 42 18129679503900370641
14790565 3 17693382135858652529
14955137 171 18337690697253324307
15042514 8 18190749815786770835
15196674 1 18411421674272565322
16087824 20 18410008820588049527
18336668 15 18040718107885295125
18608769 82 18338801216339194706
20510252 161 18341051826378061824
21033648 29 18410844448043641968
21236236 1 18341894138084472791
21267235 1 18336555970508089003
21279426 13 18267586810729112942
22122407 14 15285366097778249086
23402539 116 18341610455642219838
23557571 272 18341899623427129244
23559900 14 18271520996398062896
283562 15 18409729543521706067
335352 9 18411135866586404965
34934 24 18409726232339485835
350125 39 18409735083602412144
3545911 37 18413110554888657816
4073 2 18260554463576395058
4214541 1 18410856551682890222
5104073 3 18116155463074676113
5171179 24 17913759780911578721
59755656 215 18339646637617369302
6327066 14 18115859703543745205
9709674 26 18341057380304194526
9981440 41 18186806837654907339

> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
14.02
3.47
0.89
20.47
0.41
-0.06
3.52
0.04
-3.74
-0.33
-0.75
0.27
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.89

> <PUBCHEM_SHAPE_VOLUME>
282

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

