235240
    alatis_output_mol

 34 36  0     1  0  0  0  0  0999 V2000
    2.3679    0.7931    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    1.1101    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -0.3375   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -0.9181   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965    1.6522    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    0.0697   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -0.7464   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.7032    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -0.0206   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    0.2006   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.4826   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    0.5379    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -1.9197    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.6231    0.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5072   -0.2756   -0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9721    1.0191    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -0.4226   -1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559    0.0276   -0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806    2.5789   -0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -3.0622    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.6303    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    0.7809    0.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    1.1132    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    1.6727    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.9038   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.9144   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    2.6527    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.4272   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.3160   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    1.5210    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -0.1176   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -0.9238   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    2.2778   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -0.8424    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7 12  1  0  0  0  0
  9  8  2  0  0  0  0
 10 11  2  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 14 28  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 15 29  1  0  0  0  0
 16  8  1  0  0  0  0
 16 30  1  0  0  0  0
 17  9  1  0  0  0  0
 17 31  1  0  0  0  0
 18 10  1  0  0  0  0
 18 32  1  0  0  0  0
 19 11  1  0  0  0  0
 19 33  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 21 34  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
9
8
11
4
12
3
6
14
18
5
16
17
15
10
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.42
12 0.09
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 0.08
21 -0.15
22 0.08
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.42
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
998

> <PUBCHEM_CONFORMER_ID>
000396E800000002

> <PUBCHEM_MMFF94_ENERGY>
59.9519

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689433106772236259
10498660 4 18338230458367538837
10646746 165 18411697703515607336
10670039 82 18188214199880288468
11796584 16 18410018724356015606
12236239 1 17313099787351177224
12390115 104 18270972237233157673
12403259 415 18343304755873881073
12403814 3 17095516293106255245
12596602 18 16515691077697171928
12916748 109 18410295821731766809
13140716 1 18046911764780693075
13544592 145 18272377455831735526
13583140 156 17703228546036948550
14573314 32 18272092690746584852
15042514 8 18192435388755812315
15196674 1 18338514136682999691
15375358 24 18273497892408250270
18186145 218 18131072614659268393
200 152 15626510484070256610
20645477 56 18412544344374557441
20645477 70 16916796158632129518
21033648 29 18272079505086632393
21065201 7 18411698829013674098
21279426 13 18199470965502040164
22122407 14 15719400503571908901
221357 26 17775283846161693097
22182313 1 18267329606417926127
23227448 37 18339920549193503949
23366157 5 17679581138652025627
23402539 116 18340760533016389735
23536379 177 16343708720618611673
23557571 272 18199185281441840906
23559900 14 18343305864676680270
2916195 48 18343013411146928296
3004659 81 18336551509071426726
350125 39 18046061558381332214
3545911 37 18273215317867274568
3759504 43 17749393693349691579
4028521 119 18272088283930823249
474 4 17603589616420937379
495365 180 17489577974993889514
4990 188 18131914836397738972
5104073 3 18262521365017927905
5283173 99 18272933799809353672
542803 24 17312825969884716380
59755656 520 18334568049164229310
633830 44 18412536626497928156
69090 78 18130785689390326935
9709674 26 18201155580434827294
9981440 41 18260269620970687371

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.64
2.1
1.06
4.14
0.61
-0.02
-4.95
2.23
-2.25
-0.3
1.31
0.15
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.279

> <PUBCHEM_SHAPE_VOLUME>
218.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

