442291
    alatis_output_mol

 40 44  0     1  0  0  0  0  0999 V2000
    3.6017   -0.9132   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    0.7542    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    1.9012   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    1.5327    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.8464    1.0500 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8242   -0.8352    0.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9403   -0.0975    1.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7289   -1.5425   -0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0795   -0.5849   -1.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0215   -1.2424    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.7504   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.0164   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    0.7563   -0.6467 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1477    1.0815    0.7444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9209    0.4220   -0.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5447   -1.4100    2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -1.1850   -1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.9363   -1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    2.1788    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -2.0606    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -1.2560   -1.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    1.4848   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -1.3827   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -1.6987   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.3265   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.0710    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    1.3771   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.4378    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.6336   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    2.8002   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    2.2145   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    2.6197    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    1.2663    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    0.2357    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -1.5973    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.2026    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -2.3996   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -0.4071   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.4422   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    2.9792    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  4  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
  8  6  1  0  0  0  0
  8 37  1  0  0  0  0
  9  8  1  0  0  0  0
  9 38  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 39  1  0  0  0  0
 19 14  1  0  0  0  0
 19 40  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 22 15  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
442291

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
10 0.28
11 -0.05
12 0.28
13 0.09
14 0.06
15 0.28
17 0.72
19 0.66
2 -0.43
20 0.28
23 0.1
3 -0.68
33 0.4
4 -0.43
40 0.4
5 -0.57
6 -0.68
7 -0.57
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0006BFB300000001

> <PUBCHEM_MMFF94_ENERGY>
103.2185

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.276

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17704072871792305900
10948715 1 18127986204042524361
11315181 36 14619397296099820582
12423570 1 11283973465770897602
12491281 212 17987533540764609208
12808571 1 18058738978888937808
13024252 1 18041297507668512742
141345 1 15620653308066494643
144361 1 18412260661779388305
14817 1 12483455182078576755
15881359 60 17983890961794680650
16945 1 18411694430608115915
17357779 13 17317341836181778091
23236772 104 18408599245467897901
23419403 2 17829905573726407561
23559900 14 17274821295569734230
2748010 2 16327626477281847745
4340502 62 17823433621422502977
528886 8 17774436071093305244
9981440 41 17982158222344380696

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
4.37
2
1.95
1.97
0.07
0.38
-1.15
-0.73
-0.52
0.18
-0.18
0.46
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.348

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
